Gaussian 09 GINC-KIMIK2029 CBGUSER 000183456 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.57009999999997 0 1 AuxInfo=1/0/N:11,12,4,6,3,9,5,10,8,7,13,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.1/rA:32ClO1CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s6;s7s9;s7;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5329.inp" -scrdir="/scratch/" chk=000183456.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000183456 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 35 16 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 34.9688527 15.9949146 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 3 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 4 5 14 15 6 16 17 8 18 19 9 20 21 10 11 12 22 13 23 24 10 25 26 27 28 29 30 31 32 1.8055 1.188 1.5346 1.5327 1.1073 1.1087 1.5362 1.1076 1.1076 1.5341 1.1091 1.1093 1.5005 1.1088 1.1116 1.5102 1.5352 1.5351 1.12 1.4916 1.1153 1.1151 1.3354 1.0904 1.0891 1.0953 1.0952 1.095 1.0949 1.0956 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 10 10 10 11 11 12 5 5 5 13 13 23 6 6 10 7 7 9 7 7 7 27 27 28 7 7 7 30 30 31 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 12 22 12 22 22 13 23 24 23 24 24 10 25 25 9 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 8 8 111.2514 109.7402 109.4371 110.2926 110.3583 105.6054 111.7682 110.0312 109.9636 109.8689 109.2472 105.784 111.0617 110.2397 110.198 109.8776 109.8474 105.47 112.3961 109.7518 109.3027 111.2384 108.6125 105.2705 109.8055 109.7226 109.9076 111.0927 108.1388 108.1383 111.6985 110.5058 110.5434 109.7275 109.7299 104.3876 123.3858 114.6831 121.928 123.2465 114.6233 122.1298 111.7675 111.1538 111.1741 107.4667 107.3602 107.7118 111.2156 111.1134 111.7872 107.707 107.4069 107.4026 118.7899 109.7195 131.4906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 11 11 12 12 22 22 10 10 10 12 12 12 22 22 22 10 10 10 11 11 11 22 22 22 5 5 23 23 24 24 6 6 25 25 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 13 23 24 13 23 24 13 23 24 10 25 10 25 10 25 9 26 9 26 9 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 7 26 7 26 179.3602 57.0081 -59.1259 -58.3021 179.3458 63.2118 57.147 -65.2051 178.6609 -179.7707 58.202 -57.8101 58.2114 -63.8159 -179.828 -58.0923 179.8804 63.8683 -67.0592 57.2921 172.2703 55.3857 179.737 -65.2848 171.0141 -64.6347 50.3436 179.9896 57.5312 -57.5223 -57.7726 179.769 64.7156 57.825 -64.6334 -179.6868 133.3684 -47.2659 9.8429 -170.7915 -105.5645 73.8012 119.8871 -60.3549 -117.7387 62.0194 1.0486 -179.1934 62.3039 -57.7664 -177.7475 -59.2535 -179.3237 60.6951 -177.7744 62.1553 -57.8258 177.6329 57.6572 -62.3172 -60.7613 179.263 59.2886 57.76 -62.2158 177.8099 179.9956 0.0048 -57.1017 122.9075 57.0431 -122.9477 178.8799 -0.8603 -0.441 179.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 7260 NPrTT= 35309 LenC2= 6287 LenP2D= 20240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00284 0.00307 0.00308 0.00315 0.00332 0.00364 0.00542 0.00877 0.01612 0.01776 0.03117 0.03422 0.03500 0.03594 0.03703 0.04021 0.04169 0.04553 0.04774 0.04803 0.04823 0.04847 0.05136 0.05388 0.05457 0.05476 0.05527 0.05536 0.05721 0.08142 0.08330 0.08405 0.09232 0.09653 0.12062 0.12066 0.12248 0.12303 0.12915 0.13303 0.14972 0.16000 0.16001 0.16007 0.16014 0.16022 0.16073 0.16126 0.16698 0.17973 0.21818 0.21905 0.21958 0.21975 0.22012 0.22624 0.23416 0.24853 0.26317 0.28683 0.28952 0.29030 0.29145 0.29411 0.30714 0.31444 0.31643 0.32078 0.32112 0.32484 0.32554 0.32686 0.32703 0.32743 0.32810 0.32859 0.32900 0.33060 0.33821 0.34179 0.34208 0.34240 0.34259 0.34272 0.34636 0.34843 0.35768 0.59151 0.99236 RFO step: Lambda= 0.00000000D+00. 1 2 0.00044413 0.00000008 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.64599 2.31047 2.91871 2.91874 2.09831 2.09487 2.93826 2.09722 2.09550 2.91638 2.09218 2.09215 2.86521 2.09442 2.09758 2.87056 2.93447 2.93273 2.09613 2.85341 2.09357 2.09379 2.56737 2.08474 2.08590 2.09202 2.08822 2.09048 2.09049 2.08748 2.09217 1.96526 1.90392 1.90401 1.91312 1.91872 1.85551 1.97660 1.90878 1.90933 1.90456 1.90301 1.85780 1.94540 1.91987 1.91649 1.91202 1.91171 1.85623 1.97707 1.91165 1.88754 1.91436 1.90698 1.86258 1.93072 1.93306 1.89008 1.92857 1.88995 1.89004 1.98437 1.94488 1.94616 1.87313 1.87222 1.83483 2.19122 2.02058 2.07139 2.19235 2.01472 2.07611 1.93151 1.94069 1.93502 1.88320 1.88097 1.89039 1.93439 1.93976 1.93159 1.89174 1.88083 1.88355 2.08531 1.92518 2.27269 3.12142 0.99326 -1.03520 -1.03380 3.12123 1.09277 0.98624 -1.14192 3.11280 3.14101 1.01660 -1.02048 1.01825 -1.10615 3.13995 -1.01532 -3.13972 1.10638 -1.15279 0.99044 3.01400 0.97773 3.12095 -1.13867 3.00030 -1.13966 0.88391 3.13401 1.01447 -1.02987 -1.02023 -3.13977 1.09908 1.00954 -1.11000 3.12885 2.11067 -1.02948 -0.03106 3.11198 -2.06710 1.07594 2.04936 -1.09449 -2.08931 1.05002 -0.01924 3.12009 1.04958 -1.04317 3.13583 -1.09754 3.09290 0.98871 3.11826 1.02551 -1.07868 3.13649 1.03165 -1.06099 -1.00094 -3.10578 1.08477 1.06639 -1.03845 -3.13109 -3.13987 0.00168 -0.98081 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0.00020 0.00021 0.00023 0.00020 0.00021 0.00022 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00020 0.00007 0.00013 0.00000 -0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00005 -0.00006 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00008 -0.00005 -0.00007 -0.00009 -0.00006 -0.00008 -0.00008 -0.00005 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00012 0.00012 0.00012 0.00010 0.00010 0.00009 0.00011 0.00011 0.00010 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00023 -0.00009 -0.00022 -0.00009 -0.00024 -0.00010 -0.00040 -0.00023 -0.00046 -0.00029 -0.00045 -0.00027 0.00036 0.00035 0.00033 0.00040 0.00040 0.00038 0.00040 0.00040 0.00038 0.00036 0.00035 0.00038 0.00034 0.00033 0.00036 0.00034 0.00033 0.00036 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00023 0.00005 0.00009 -0.00009 3.64594 2.31045 2.91868 2.91877 2.09831 2.09487 2.93828 2.09722 2.09550 2.91635 2.09218 2.09215 2.86516 2.09441 2.09758 2.87052 2.93450 2.93276 2.09613 2.85341 2.09358 2.09380 2.56739 2.08474 2.08590 2.09202 2.08821 2.09047 2.09048 2.08748 2.09216 1.96523 1.90393 1.90401 1.91312 1.91873 1.85551 1.97660 1.90877 1.90934 1.90454 1.90301 1.85781 1.94543 1.91985 1.91647 1.91202 1.91171 1.85624 1.97707 1.91165 1.88752 1.91436 1.90699 1.86258 1.93074 1.93304 1.89010 1.92853 1.88996 1.89005 1.98436 1.94491 1.94618 1.87312 1.87220 1.83482 2.19121 2.02060 2.07137 2.19237 2.01475 2.07606 1.93145 1.94070 1.93500 1.88323 1.88099 1.89041 1.93438 1.93976 1.93155 1.89175 1.88087 1.88354 2.08529 1.92517 2.27272 3.12134 0.99321 -1.03527 -1.03389 3.12117 1.09269 0.98616 -1.14196 3.11274 3.14099 1.01658 -1.02049 1.01824 -1.10617 3.13995 -1.01534 -3.13975 1.10637 -1.15266 0.99056 3.01412 0.97783 3.12105 -1.13857 3.00041 -1.13955 0.88401 3.13401 1.01448 -1.02987 -1.02023 -3.13977 1.09907 1.00955 -1.10999 3.12885 2.11044 -1.02957 -0.03128 3.11190 -2.06734 1.07584 2.04896 -1.09472 -2.08977 1.04973 -0.01968 3.11982 1.04994 -1.04282 3.13616 -1.09713 3.09329 0.98909 3.11867 1.02591 -1.07830 3.13684 1.03200 -1.06061 -1.00061 -3.10545 1.08513 1.06672 -1.03812 -3.13073 -3.13987 0.00167 -0.98080 2.16074 0.98328 -2.15837 3.13968 0.00025 -0.00354 3.14021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001791 0.000444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230177e-08 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 4 5 14 15 6 16 17 8 18 19 9 20 21 10 11 12 22 13 23 24 10 25 26 27 28 29 30 31 32 1.9294 1.2226 1.5445 1.5445 1.1104 1.1086 1.5549 1.1098 1.1089 1.5433 1.1071 1.1071 1.5162 1.1083 1.11 1.519 1.5529 1.5519 1.1092 1.51 1.1079 1.108 1.3586 1.1032 1.1038 1.1071 1.105 1.1062 1.1062 1.1046 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 10 10 10 11 11 12 5 5 5 13 13 23 6 6 10 7 7 9 7 7 7 27 27 28 7 7 7 30 30 31 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 12 22 12 22 22 13 23 24 23 24 24 10 25 25 9 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 8 8 112.6012 109.0864 109.0917 109.6135 109.9348 106.3129 113.2508 109.3649 109.3964 109.1233 109.0343 106.4441 111.4634 110.0006 109.8067 109.5506 109.5328 106.354 113.2779 109.5296 108.148 109.6847 109.2617 106.7178 110.622 110.7562 108.2937 110.4991 108.286 108.2914 113.6962 111.4337 111.5069 107.3223 107.2701 105.1279 125.5476 115.7705 118.6819 125.6125 115.4349 118.9525 110.6675 111.1935 110.8686 107.8993 107.7714 108.3115 110.8323 111.1403 110.6718 108.3888 107.7635 107.9194 119.4797 110.3049 130.2154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 11 11 12 12 22 22 10 10 10 12 12 12 22 22 22 10 10 10 11 11 11 22 22 22 5 5 23 23 24 24 6 6 25 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 13 23 24 13 23 24 13 23 24 10 25 10 25 10 25 9 26 9 26 9 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 7 26 7 178.8442 56.9097 -59.3128 -59.2322 178.8333 62.6109 56.5075 -65.427 178.3506 179.9663 58.2469 -58.4695 58.3415 -63.378 179.9057 -58.1734 -179.8928 63.3908 -66.0498 56.7479 172.6897 56.0198 178.8174 -65.2408 171.9048 -65.2976 50.6443 179.5654 58.1247 -59.0071 -58.4547 -179.8954 62.9727 57.8424 -63.5984 179.2698 120.9322 -58.9847 -1.7796 178.3035 -118.4362 61.6469 117.4198 -62.7099 -119.7087 60.1616 -1.1021 178.7682 60.1367 -59.7693 179.6698 -62.8841 177.2098 56.6489 178.6633 58.7572 -61.8037 179.7074 59.109 -60.7901 -57.3498 -177.9483 62.1526 61.0995 -59.499 -179.3981 -179.9012 0.0965 -56.1962 123.8015 56.3386 -123.6637 179.8771 0.0109 -0.2082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.57009999999997 AuxInfo=1/0/N:11,12,4,6,3,9,5,10,8,7,13,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.1/rA:32ClO1CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s6;s7s9;s7;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.595560 0.000000 5.225322 4.408969 0.000000 6.581536 5.317932 1.534618 0.000000 4.108968 2.895753 1.532666 2.531634 0.000000 7.765937 6.770279 2.542333 1.536186 3.902057 0.000000 9.197781 9.003405 5.018311 4.922042 6.364320 3.906829 0.000000 2.702232 2.446218 2.528311 3.893690 1.534067 5.070594 6.912771 0.000000 8.046161 7.298683 3.095285 2.523451 4.479935 1.500490 2.505036 5.444484 0.000000 8.545040 8.158275 3.894932 3.659435 5.358257 2.497987 1.510189 6.069330 1.335389 0.000000 8.737254 8.978499 5.289981 5.619385 6.540039 4.815405 1.535204 6.745386 3.545762 2.491713 0.000000 10.697060 10.462801 6.340119 6.038951 7.749693 4.789811 1.535109 8.372342 3.529492 2.490367 2.531731 0.000000 1.805488 1.187955 3.857624 5.035517 2.504053 6.363100 8.299472 1.491609 6.788388 7.497769 8.125633 9.778627 0.000000 5.317727 4.837715 1.107309 2.174645 2.179995 2.775079 5.224339 2.766339 3.473621 4.001209 5.356538 6.463024 4.155650 0.000000 5.317939 4.839156 1.108728 2.171804 2.181900 2.761732 4.233471 2.766984 2.730633 3.348258 4.364746 5.661584 4.156567 1.765203 0.000000 6.779227 5.280670 2.178598 1.107608 2.757379 2.177896 5.083162 4.185038 2.745867 4.029668 5.883500 6.215466 5.153930 3.094038 2.544676 0.000000 6.794530 5.304399 2.177708 1.107575 2.773180 2.169869 5.911086 4.197385 3.464022 4.561805 6.631314 6.927740 5.172621 2.534029 3.091826 1.766607 0.000000 4.424371 2.839538 2.180689 2.770167 1.109128 4.205046 7.168399 2.177285 5.080777 6.024199 7.438642 8.474290 2.744383 2.549433 3.102653 3.082037 2.549294 0.000000 4.424205 2.839909 2.180258 2.766454 1.109264 4.195622 6.482103 2.177000 4.604486 5.611895 6.760120 7.880435 2.744376 3.100552 2.550954 2.527868 3.102734 1.765493 0.000000 7.823912 7.057075 2.768286 2.177303 4.197394 1.108824 4.152904 5.189108 2.164802 2.644671 4.871260 4.937948 6.545756 2.538833 3.074696 3.095201 2.535308 4.410137 4.738677 0.000000 8.696579 7.477275 3.494214 2.173588 4.698319 1.111607 4.442389 5.995109 2.133507 3.113215 5.566211 5.055397 7.199069 3.750930 3.805826 2.543747 2.437429 4.838694 4.880594 1.764773 0.000000 9.155796 8.815350 5.102064 4.935679 6.300759 4.124754 1.120030 6.905879 2.624530 2.164956 2.163777 2.163688 8.197098 5.530760 4.260462 4.850133 5.977948 7.155344 6.225867 4.631116 4.600187 0.000000 2.861713 3.155719 2.767871 4.196770 2.189958 5.193657 6.370037 1.115289 5.254087 5.739384 6.047127 7.875675 2.142858 3.092551 2.540097 4.399123 4.747613 3.107565 2.557790 5.366393 6.192908 6.314892 0.000000 2.861165 3.155813 2.768328 4.199707 2.190328 5.201539 7.065705 1.115143 5.675466 6.142231 6.795286 8.468551 2.142777 2.540597 3.092614 4.739343 4.407208 2.559197 3.107614 5.079273 6.160447 7.231181 1.762239 0.000000 8.078502 7.177733 3.377473 2.747089 4.525775 2.192490 2.760737 5.540610 1.090420 2.124251 3.853483 3.831306 6.765743 4.034896 2.913396 2.516326 3.743263 5.198242 4.384434 3.103113 2.616896 2.408552 5.280074 5.972079 0.000000 8.740362 8.498577 4.155347 4.018304 5.676322 2.760220 2.199423 6.300179 2.125199 1.089124 2.796928 2.808266 7.773955 3.964829 3.753997 4.623703 4.768786 6.246268 6.114928 2.446873 3.367370 3.110476 6.047175 6.179406 3.101747 0.000000 8.992617 9.381103 5.588977 5.974878 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5.443950 6.260849 6.449112 0.000000 2.926346 3.161375 2.815354 4.258183 2.205248 5.296393 7.045813 1.107988 5.785199 6.097446 6.661971 8.391945 2.121551 2.587529 3.137787 4.789233 4.456181 2.560463 3.111763 5.177828 6.237661 7.362906 1.759464 0.000000 8.462511 7.494448 3.593247 2.894549 4.773987 2.229432 2.785447 5.807631 1.103198 2.121678 3.869561 3.899920 7.069837 4.228540 3.146094 2.665639 3.864840 5.425633 4.634020 3.124342 2.583661 2.417713 5.573798 6.248865 0.000000 8.529665 8.337627 3.971879 3.939946 5.490708 2.787313 2.228482 6.055949 2.125106 1.103810 2.868647 2.850876 7.556831 3.773163 3.527026 4.560410 4.717566 6.091768 5.943131 2.445445 3.526898 3.111842 5.796675 5.957405 3.099552 0.000000 8.505467 8.991593 5.341954 5.850470 6.581247 5.103903 2.202362 6.621642 4.016983 2.787653 1.107051 2.828230 8.024136 5.237448 4.459729 6.257999 6.803664 7.454766 6.931521 4.947895 5.963111 3.100789 5.948526 6.556057 4.533458 2.683417 0.000000 7.515457 7.814275 4.553096 5.139083 5.577361 4.752609 2.207526 5.634581 3.558492 2.791898 1.105038 3.520741 6.931257 4.790421 3.495837 5.290945 6.200192 6.574983 5.702601 4.937668 5.661005 2.517315 4.839317 5.843393 3.731652 3.222564 1.788476 0.000000 9.216590 9.597764 6.215144 6.594294 7.330191 5.904778 2.204308 7.423064 4.533055 3.491241 1.106235 2.780560 8.715192 6.392528 5.200515 6.717303 7.650459 8.302262 7.425301 6.045474 6.653081 2.532935 6.614903 7.587726 4.637335 3.882194 1.787988 1.792484 0.000000 11.202263 11.186110 7.200230 7.063757 8.555057 5.912366 2.203038 9.015396 4.543404 3.491786 2.785280 1.106242 10.412238 7.335587 6.394229 7.198408 8.013492 9.368588 8.653388 6.031879 6.299500 2.526997 8.409080 9.146918 4.657310 3.871654 3.165616 3.796244 2.556211 0.000000 11.220429 10.847098 6.583720 6.115636 8.027726 4.766503 2.205743 8.750029 3.582669 2.787453 3.520385 1.104649 10.180898 6.710963 5.993760 6.287676 6.940545 8.688914 8.149646 4.900294 4.919175 2.520343 8.341894 8.874263 3.784132 3.185735 3.847479 4.380100 3.795915 1.793047 0.000000 10.699160 10.735976 6.507993 6.405187 7.977030 5.124709 2.201663 8.431858 4.039896 2.794713 2.822062 1.107130 9.908636 6.398936 5.858975 6.802813 7.236238 8.676651 8.287865 4.940313 5.563993 3.100343 7.963408 8.373917 4.566490 2.670278 2.648299 3.846198 3.148249 1.787967 1.788452 0.000000 1.0511910 0.1816572 0.1590866 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= 168 168 168 168 168 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 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= 7260 NPrTT= 35309 LenC2= 6281 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.38D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -964.661051077367 -963.019857696354 1.641193381014 -964.906730647687 -1.886872951334 -965.017979453923 -0.111248806235 -965.043567455915 -0.025588001992 -965.058278088460 -0.014710632545 -965.058922410373 -0.000644321913 -965.058962401362 -0.000039990989 -965.058964331094 -0.000001929732 -965.058848694519 0.000115636575 -965.058848787705 -0.000000093187 -965.058848763788 0.000000023917 -965.058848842444 -0.000000078655 -965.058848854680 -0.000000012236 -965.058848854739 -0.000000000059 -965.058848854777 -0.000000000038 -965.058848854785 -0.000000000008 -965.058848855 17 9.616912607553e+02 -3.918335551609e+03 1.166016453792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39229232e+00 1.29430476e-01 3.20483555e-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 17 8 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 0.020117374 -0.035617275 0.011585983 0.028350618 0.055294517 -0.036175845 0.000401267 0.000781391 -0.003244114 0.000718500 0.004113534 0.002912677 0.000642994 0.001409306 -0.000650162 -0.001956229 0.012256157 0.002107044 0.000465081 -0.000293403 -0.004896432 -0.014740603 0.003967371 0.002440576 0.011530225 0.014667008 0.006184103 -0.012941923 -0.017389899 -0.009760896 0.000978784 -0.004137951 -0.002189027 -0.003962526 0.000752382 -0.003099875 -0.032889273 -0.031614430 0.025818851 0.000425471 0.001137216 0.001934055 0.000213886 0.000195352 -0.000948619 -0.000315190 -0.001022061 -0.001447516 0.001558785 -0.000072657 0.000914340 -0.000711805 -0.001140602 0.000573070 -0.000703860 -0.001043805 0.000995550 -0.000483110 -0.001910145 -0.000743268 0.001439656 0.001076505 -0.000937108 0.000298276 0.001603436 0.006996520 0.004628081 0.003021714 0.000362618 0.003211746 0.000616315 -0.004497650 -0.002145319 -0.002837644 -0.007370389 0.001329069 0.002547209 0.008337596 -0.001937464 0.000541779 0.007488170 0.006531130 -0.000779641 -0.001111031 -0.004210935 -0.005317124 -0.003630137 -0.004123689 -0.005594335 -0.003656440 -0.001291619 0.005727988 -0.002088636 -0.000427398 -0.000938211 0.007795995 0.055294517 0.011085535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.070533747127 -965.070602960475 -0.000069213349 -965.070602323246 0.000000637229 -965.070601868684 0.000000454562 -965.070602580705 -0.000000712021 -965.070602669265 -0.000000088560 -965.070602701420 -0.000000032155 -965.070602710585 -0.000000009165 -965.070602710617 -0.000000000033 -965.070602710645 -0.000000000028 -965.070602711 10 9.610167870388e+02 -3.894470028134e+03 1.154486981620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -100.692388 -18.816388 -10.054774 -9.941203 -9.913207 -9.907291 -9.902003 -9.900720 -9.900551 -9.898685 -9.896700 -9.884595 -9.883339 -9.171106 -6.995335 -6.984836 -6.983204 -1.021136 -0.765462 -0.745717 -0.735526 -0.713237 -0.674021 -0.631522 -0.612773 -0.574997 -0.537955 -0.512365 -0.494917 -0.493275 -0.452835 -0.440176 -0.423114 -0.415481 -0.406816 -0.395120 -0.383065 -0.375175 -0.369794 -0.360620 -0.353166 -0.338511 -0.336329 -0.325787 -0.313998 -0.307161 -0.299935 -0.298096 -0.291420 -0.285700 -0.276093 -0.271620 -0.266744 -0.257897 -0.212115 -0.090793 -0.037426 -0.016757 0.067651 0.080414 0.087367 0.096649 0.105784 0.108933 0.112862 0.122596 0.132256 0.133843 0.136849 0.142528 0.157545 0.160177 0.160880 0.172231 0.174057 0.185042 0.185835 0.187684 0.188695 0.192280 0.198241 0.204811 0.219852 0.220847 0.225938 0.235051 0.240093 0.258342 0.264856 0.273266 0.286192 0.293480 0.300811 0.305629 0.314208 0.322673 0.331565 0.334483 0.340650 0.355657 0.368838 0.374225 0.377145 0.390175 0.397543 0.408925 0.429191 0.436944 0.448501 0.451437 0.469296 0.473892 0.485023 0.510612 0.526840 0.532468 0.540512 0.577232 0.605190 0.613103 0.628556 0.645119 0.666783 0.695865 0.733084 0.751257 0.760914 0.798429 0.807727 0.843935 0.855609 0.894564 0.912867 0.950190 0.951828 0.969829 0.975445 1.004258 1.008065 1.010699 1.049455 1.071355 1.081289 1.087126 1.109030 1.122532 1.129239 1.135647 1.143864 1.173768 1.192156 1.209774 1.248352 1.299697 1.345319 1.378593 1.391773 1.462288 1.577064 5.883774 5.904823 5.924051 8.735335 22.369987 22.422638 22.509145 22.544992 22.580366 22.625743 22.627035 22.660431 22.667293 22.670357 22.736637 41.458966 217.619782 137.016946 29.116092 15.956972 15.955906 15.957851 15.959594 15.958041 15.958625 15.957543 15.956203 15.956334 15.957370 15.957357 21.398320 20.481250 20.495743 20.497461 2.732274 2.065145 1.752282 1.697466 1.541286 1.564281 1.551973 1.349134 1.541060 1.321387 1.374468 1.893670 1.111720 0.955893 1.675230 1.044132 1.913853 1.158827 1.148166 1.186069 1.281174 1.357609 1.051553 1.326045 1.232068 0.996757 1.186820 1.199537 1.462251 1.131786 1.222854 1.107626 1.123556 1.318809 2.352224 2.284363 2.536294 1.221146 2.175876 2.857794 1.399513 1.076799 0.987771 1.055550 1.055340 1.039793 0.985459 0.949425 1.154081 1.173292 1.155497 1.123034 1.175073 1.058536 1.088642 1.413858 1.196033 1.274563 1.210945 1.247055 1.193315 1.107449 1.140678 1.113888 1.462129 1.609072 1.382786 1.239922 1.493232 1.457183 1.132590 1.139457 1.377588 1.551805 1.360760 1.409713 1.429526 1.366068 1.587489 1.571383 1.198251 1.550361 1.485620 1.911188 1.602057 1.356243 1.905271 2.105311 1.595579 2.444030 2.183742 2.503838 2.188987 1.823957 2.167219 2.064201 2.991483 2.594817 1.872575 1.772361 1.794068 2.298756 2.902216 2.535637 2.583153 3.019386 2.420336 2.720358 2.742246 2.686977 2.748611 2.722517 2.739994 2.949807 2.921315 3.017076 3.161469 3.060331 2.925377 3.181672 2.997412 2.740261 2.918797 2.624479 2.773768 2.591898 3.073769 2.677279 2.670506 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 0.74386 1.22399 0.97474 1.01111 1.08620 0.92426 1.79935 1.78876 1.79879 0.22799 0.22905 0.22836 0.87507 0.73640 0.86395 0.92838 0.72759 0.94281 1.13259 0.85905 0.99010 0.84557 1.21948 1.11983 1.02023 0.31762 0.28923 0.29693 1.17429 0.81424 0.72335 0.62219 0.85834 0.89276 0.90581 0.05967 0.12957 0.17522 1.17432 0.81423 0.72437 0.62702 0.85821 0.87996 0.90860 0.07313 0.14106 0.18720 1.17428 0.81425 0.72356 0.62667 0.87352 0.86814 0.92067 0.08318 0.09968 0.18445 1.17429 0.81420 0.72417 0.66122 0.85966 0.90041 0.90479 0.09507 0.16718 0.17525 1.17434 0.81416 0.72782 0.56748 0.85354 0.85710 0.90276 0.04633 0.05231 0.14537 1.17427 0.81417 0.73121 0.61666 0.82650 0.92355 0.93028 0.00655 0.16428 0.21113 1.17447 0.81410 0.75463 0.48882 0.81337 0.85336 0.90941 0.17436 0.10188 0.12483 1.17450 0.81406 0.75775 0.47020 0.80815 0.85459 0.90806 0.16619 0.09082 0.13190 1.17429 0.81433 0.72692 0.68691 0.91300 0.86660 0.91429 0.22708 0.14400 0.22083 1.17428 0.81433 0.72663 0.68840 0.86231 0.92160 0.91109 0.13624 0.24104 0.21317 1.17490 0.81372 0.80078 0.54260 0.88252 0.76538 0.71621 0.10514 0.08596 0.15316 0.51296 0.29885 0.51211 0.27365 0.51350 0.28903 0.51407 0.28153 0.51186 0.27197 0.51178 0.27061 0.51302 0.28450 0.51104 0.27952 0.51663 0.27829 0.50230 0.22931 0.50238 0.22998 0.51542 0.25825 0.51537 0.25376 0.51029 0.28381 0.51129 0.26870 0.51083 0.27491 0.51095 0.27601 0.51093 0.26294 0.51025 0.28490 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 Cl O 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 -0.110674 -0.090642 -0.355436 -0.388104 -0.368408 -0.476247 -0.141210 -0.398609 -0.209236 -0.176220 -0.688265 -0.689088 -0.040356 0.188194 0.214238 0.197472 0.204396 0.216168 0.217610 0.202481 0.209440 0.205083 0.268389 0.267637 0.226325 0.230867 0.205903 0.220012 0.214259 0.213044 0.226129 0.204851 0.00000 -1.53706026e+00 3.66580767e-01 2.33920834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9068 0.9318 0.5946 4.0602 -116.7903 -90.0249 -85.8477 6.7872 3.6203 1.6546 -19.2360 7.5294 11.7066 6.7872 3.6203 1.6546 -236.3071 63.6518 -16.3027 -39.0012 34.9687 5.9461 -26.2503 17.6758 -8.8628 7.6869 -8099.4123 -1331.8008 -220.3524 384.9213 5.8692 217.6038 38.9169 -94.3568 26.8601 -1474.8766 -1209.7079 -260.2087 51.0174 -28.5051 64.6145 0 -965.0706027 8.807E-9 7.796E-6 -14.3015027,5.5979403,8.7035624,5.046087,2.6916051,1.230136 C01 [X(C11H19Cl1O1)] -1.5370603 0.3665808 0.2339208 @ -0.000005041 0.000009353 -0.000013320 -0.000006529 -0.000017057 0.000008944 -0.000012909 0.000004244 0.000002474 0.000012940 -0.000001824 0.000004062 0.000014035 -0.000008295 -0.000000287 -0.000010552 -0.000015476 0.000000396 0.000022359 0.000015158 -0.000000098 -0.000004139 0.000004476 -0.000004910 0.000011678 0.000020484 0.000010707 -0.000022564 -0.000013077 -0.000002182 0.000006812 -0.000016108 -0.000010058 -0.000019222 -0.000006440 0.000011007 0.000009619 0.000007530 -0.000011554 0.000001457 -0.000004508 -0.000000517 -0.000001146 0.000000618 0.000000169 -0.000001793 0.000002337 0.000006689 0.000000806 -0.000001764 0.000007754 -0.000001337 -0.000001514 0.000003406 -0.000002053 0.000002315 0.000001091 0.000000942 -0.000003495 0.000004679 0.000001077 0.000002143 0.000007807 -0.000004162 0.000006156 -0.000001222 0.000000802 -0.000002368 -0.000004242 0.000001972 -0.000007061 -0.000002854 0.000000536 0.000001124 0.000003258 0.000004805 0.000000889 -0.000000107 -0.000004600 0.000002718 -0.000005332 -0.000003893 0.000002708 -0.000003819 0.000000697 0.000006535 -0.000007635 0.000003983 0.000005312 -0.000001034 0.000000693 0.000000828 0.000002379 0.000004725 0.000004057 -0.000005651 183.57009999999997 AuxInfo=1/0/N:11,12,4,6,3,9,5,10,8,7,13,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.1/rA:32ClO1CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s6;s7s9;s7;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000183456 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H19ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57009999999997 0 1 AuxInfo=1/0/N:11,12,4,6,3,9,5,10,8,7,13,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.1/rA:32ClO1CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s6;s7s9;s7;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5988.inp" -scrdir="/scratch/" chk=000183456-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 000183456 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 35 16 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 34.9688527 15.9949146 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 3 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 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| 0.000316 0.000061 0.100847 0.030174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.8956513213 176 400 176 55 55 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 0 183.57009999999997 AuxInfo=1/0/N:11,12,4,6,3,9,5,10,8,7,13,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.1/rA:32ClO1CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s6;s7s9;s7;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.745744 0.000000 5.372460 4.482601 0.000000 6.763801 5.426319 1.544513 0.000000 4.268938 2.958719 1.544532 2.569963 0.000000 7.955449 6.898723 2.588267 1.554860 3.964876 0.000000 9.179200 9.013790 5.012452 4.960606 6.353033 3.982095 0.000000 2.832735 2.481697 2.551800 3.936636 1.543281 5.139969 6.865798 0.000000 8.234199 7.440144 3.160272 2.565108 4.561291 1.516203 2.560607 5.530608 0.000000 8.525326 8.149619 3.847409 3.662585 5.313154 2.557308 1.519038 5.993476 1.358596 0.000000 8.508693 8.784288 5.193645 5.584064 6.383755 4.892525 1.552854 6.542400 3.601864 2.525947 0.000000 10.624492 10.496415 6.339536 6.133900 7.759780 4.904497 1.551932 8.303746 3.618709 2.527229 2.551024 0.000000 1.929378 1.222647 3.914767 5.125407 2.556310 6.471802 8.268352 1.509960 6.907707 7.447978 7.901165 9.739867 0.000000 5.441209 4.900869 1.110379 2.177165 2.184009 2.822348 5.223871 2.782088 3.537378 3.963446 5.320681 6.421340 4.199108 0.000000 5.440373 4.898885 1.108557 2.175882 2.186785 2.800266 4.199714 2.785023 2.793905 3.262697 4.221146 5.626330 4.198494 1.775760 0.000000 6.968910 5.386488 2.180349 1.109803 2.789227 2.186290 5.123088 4.224252 2.783035 4.030905 5.802949 6.357928 5.243930 3.093957 2.541156 0.000000 6.985921 5.419171 2.180078 1.108892 2.808345 2.184458 5.961490 4.236372 3.501192 4.584348 6.618145 7.037104 5.267114 2.522870 3.091808 1.777091 0.000000 4.592457 2.909236 2.186567 2.808627 1.107137 4.267642 7.174408 2.179681 5.159306 6.001186 7.315994 8.507347 2.800764 2.544100 3.103573 3.116145 2.591537 0.000000 4.588323 2.901875 2.184063 2.807346 1.107117 4.253533 6.468714 2.179437 4.682349 5.564594 6.561413 7.926259 2.795798 3.100495 2.545144 2.568920 3.146909 1.772490 0.000000 7.999970 7.186073 2.811742 2.190461 4.259276 1.108317 4.199019 5.256484 2.158547 2.680312 4.981009 4.964935 6.650728 2.590959 3.105481 3.101596 2.550527 4.476227 4.792273 0.000000 8.877596 7.584731 3.520968 2.173662 4.738923 1.109993 4.581526 6.045608 2.154374 3.250206 5.702267 5.290077 7.290791 3.784338 3.831495 2.532210 2.434511 4.880081 4.917410 1.779948 0.000000 9.337125 8.976703 5.194490 5.011793 6.410448 4.174855 1.109226 7.018189 2.658897 2.143743 2.173160 2.172424 8.332953 5.621565 4.355240 4.929545 6.052040 7.261846 6.334789 4.653944 4.661254 0.000000 2.925783 3.162567 2.807252 4.252584 2.204237 5.278401 6.321983 1.107871 5.359529 5.662255 5.819932 7.797215 2.122151 3.125462 2.582677 4.451745 4.794748 3.111231 2.563140 5.443950 6.260849 6.449112 0.000000 2.926346 3.161375 2.815355 4.258183 2.205248 5.296393 7.045813 1.107988 5.785200 6.097446 6.661971 8.391946 2.121550 2.587529 3.137788 4.789233 4.456181 2.560463 3.111763 5.177828 6.237661 7.362906 1.759464 0.000000 8.462511 7.494448 3.593248 2.894549 4.773987 2.229432 2.785447 5.807631 1.103198 2.121678 3.869561 3.899920 7.069837 4.228541 3.146095 2.665639 3.864841 5.425634 4.634020 3.124343 2.583661 2.417713 5.573798 6.248866 0.000000 8.529665 8.337627 3.971879 3.939946 5.490707 2.787313 2.228482 6.055950 2.125106 1.103810 2.868647 2.850876 7.556831 3.773163 3.527026 4.560411 4.717567 6.091768 5.943131 2.445445 3.526898 3.111842 5.796675 5.957405 3.099553 0.000000 8.505467 8.991592 5.341954 5.850470 6.581247 5.103903 2.202361 6.621643 4.016983 2.787653 1.107050 2.828230 8.024136 5.237448 4.459728 6.257999 6.803664 7.454767 6.931520 4.947895 5.963110 3.100788 5.948527 6.556058 4.533458 2.683416 0.000000 7.515457 7.814275 4.553096 5.139083 5.577360 4.752609 2.207525 5.634581 3.558492 2.791899 1.105038 3.520741 6.931257 4.790421 3.495837 5.290945 6.200192 6.574983 5.702600 4.937668 5.661005 2.517315 4.839317 5.843394 3.731652 3.222564 1.788475 0.000000 9.216589 9.597763 6.215145 6.594294 7.330191 5.904778 2.204308 7.423064 4.533055 3.491242 1.106235 2.780560 8.715191 6.392527 5.200514 6.717303 7.650459 8.302262 7.425301 6.045474 6.653081 2.532935 6.614903 7.587727 4.637336 3.882194 1.787987 1.792484 0.000000 11.202262 11.186109 7.200229 7.063757 8.555056 5.912366 2.203037 9.015396 4.543404 3.491786 2.785280 1.106241 10.412237 7.335587 6.394228 7.198408 8.013492 9.368588 8.653388 6.031879 6.299499 2.526997 8.409079 9.146918 4.657310 3.871654 3.165615 3.796243 2.556211 0.000000 11.220429 10.847098 6.583720 6.115636 8.027726 4.766503 2.205743 8.750029 3.582670 2.787454 3.520385 1.104649 10.180897 6.710963 5.993760 6.287676 6.940546 8.688915 8.149646 4.900294 4.919175 2.520344 8.341894 8.874264 3.784132 3.185735 3.847478 4.380099 3.795915 1.793047 0.000000 10.699159 10.735975 6.507993 6.405186 7.977030 5.124708 2.201662 8.431858 4.039895 2.794713 2.822061 1.107130 9.908635 6.398935 5.858975 6.802813 7.236238 8.676651 8.287864 4.940312 5.563992 3.100343 7.963408 8.373917 4.566490 2.670278 2.648299 3.846198 3.148249 1.787966 1.788452 0.000000 C11H19ClO 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 0 183.57009999999997 AuxInfo=1/0/N:11,12,4,6,3,9,5,10,8,7,13,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.1/rA:32ClO1CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s6;s7s9;s7;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0511909 0.1816572 0.1590866 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= 7260 NPrTT= 35309 LenC2= 6281 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.38D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -964.692572958762 -962.724094570289 1.968478388473 -964.892347434150 -2.168252863862 -965.026127741509 -0.133780307359 -965.044642948271 -0.018515206762 -965.069538502625 -0.024895554353 -965.070435075437 -0.000896572812 -965.070505198669 -0.000070123232 -965.070510809659 -0.000005610990 -965.070535873686 -0.000025064027 -965.070535706188 0.000000167497 -965.070536049264 -0.000000343075 -965.070536068744 -0.000000019480 -965.070536106786 -0.000000038042 -965.070536107973 -0.000000001187 -965.070536108119 -0.000000000146 -965.070536108139 -0.000000000020 -965.070536108 17 9.610170249755e+02 -3.894470307085e+03 1.154487094680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. 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= 15576 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= 6.72D-15 1.01D-09 XBig12= 2.09D+02 6.77D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 1.34D+02 3.02D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 7.13D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 2.20D-04 1.97D-03. 45 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 1.39D-08 1.65D-05. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 4.71D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 1.98D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.343 -2.253 145.409 -2.483 10.129 101.082 203.509 -10.367 264.842 -8.183 42.117 185.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.100S 2017-10-15T15:19:08.000+02:00 -100.69239 -18.81639 -10.05477 -9.94120 -9.91320 -9.90729 -9.90199 -9.90071 -9.90054 -9.89868 -9.89670 -9.88459 -9.88335 -9.17111 -6.99534 -6.98484 -6.98321 -1.02114 -0.76546 -0.74571 -0.73552 -0.71323 -0.67402 -0.63152 -0.61277 -0.57500 -0.53795 -0.51236 -0.49492 -0.49327 -0.45283 -0.44017 -0.42311 -0.41548 -0.40681 -0.39512 -0.38305 -0.37517 -0.36979 -0.36062 -0.35317 -0.33851 -0.33633 -0.32579 -0.31400 -0.30716 -0.29993 -0.29810 -0.29142 -0.28570 -0.27609 -0.27162 -0.26675 -0.25790 -0.21212 -0.09079 -0.03743 -0.01675 0.06766 0.08042 0.08738 0.09666 0.10579 0.10894 0.11287 0.12260 0.13226 0.13384 0.13687 0.14254 0.15755 0.16018 0.16089 0.17223 0.17406 0.18504 0.18584 0.18769 0.18869 0.19228 0.19825 0.20481 0.21986 0.22085 0.22594 0.23505 0.24009 0.25835 0.26487 0.27327 0.28620 0.29348 0.30081 0.30565 0.31421 0.32268 0.33158 0.33450 0.34067 0.35567 0.36884 0.37422 0.37715 0.39017 0.39755 0.40893 0.42919 0.43695 0.44850 0.45144 0.46930 0.47390 0.48503 0.51062 0.52684 0.53249 0.54051 0.57720 0.60518 0.61310 0.62856 0.64512 0.66678 0.69588 0.73308 0.75123 0.76090 0.79843 0.80774 0.84392 0.85562 0.89457 0.91288 0.95020 0.95184 0.96983 0.97546 1.00426 1.00807 1.01071 1.04945 1.07135 1.08129 1.08713 1.10903 1.12253 1.12924 1.13565 1.14387 1.17377 1.19215 1.20977 1.24836 1.29969 1.34532 1.37859 1.39179 1.46229 1.57710 5.88377 5.90480 5.92403 8.73533 22.36999 22.42264 22.50915 22.54499 22.58037 22.62574 22.62704 22.66044 22.66730 22.67036 22.73664 41.45896 217.61978 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 Cl O 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 -0.110648 -0.090653 -0.355395 -0.388019 -0.368370 -0.476228 -0.141285 -0.398509 -0.209169 -0.176272 -0.688103 -0.689146 -0.040375 0.188153 0.214221 0.197424 0.204381 0.216144 0.217581 0.202451 0.209431 0.205098 0.268356 0.267600 0.226292 0.230879 0.205866 0.219984 0.214227 0.213061 0.226154 0.204869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C C C C C C -0.110648 -0.090653 0.046979 0.013786 0.065356 -0.064346 0.063812 0.137448 0.017123 0.054607 -0.048026 -0.045062 -0.040375 0.00000 1.55159417e+00 2.50705337e-01 -2.85387509e-01 1.55343087e+02 -2.25330651e+00 1.45409056e+02 -2.48288719e+00 1.01293673e+01 1.01082281e+02 -9.0147 -6.5495 0.0007 0.0009 0.0022 6.1649 17.9161 18.4420 30.5432 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 17.8502 18.3704 30.3298 59.8972 70.2606 90.1114 92.9376 119.6755 147.7800 172.9727 206.5337 210.7055 223.4029 254.8644 294.0368 334.1355 379.4590 389.7296 404.7719 443.6407 462.5817 466.3986 521.6873 702.3400 724.0697 762.8409 801.0006 836.3103 866.2492 881.4270 915.3352 933.0652 947.5869 952.4749 975.1312 977.1982 1012.6573 1056.9550 1062.7711 1084.2454 1098.3571 1108.7089 1116.6515 1167.3290 1178.0125 1196.4908 1228.9070 1247.8106 1258.3003 1281.1172 1284.8406 1290.2921 1299.3523 1303.6407 1314.1281 1344.8709 1348.9028 1358.7119 1372.3825 1389.9886 1424.1688 1458.6639 1463.7815 1465.3830 1467.3742 1467.9307 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