Gaussian 09 GINC-KIMIK2132 CBGUSER 000090840 EM64L-G09RevD.01 20-Jun-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,6,5,4,7,3,8,2,1/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s1s2s3;s5;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5774.inp" -scrdir="/scratch/" chk=000090840.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 7 8 8 4 5 8 11 6 12 13 9 14 15 7 16 17 18 19 10 20 21 22 23 24 1.438 1.363 1.2262 1.5287 1.5271 1.5203 1.0977 1.5265 1.0944 1.098 1.5242 1.0976 1.0979 1.5188 1.0971 1.0959 1.0948 1.0962 1.5203 1.0937 1.0959 1.0948 1.0948 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 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 7 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 9 9 14 4 4 4 7 7 16 1 1 1 6 6 18 1 1 2 5 5 5 10 10 20 9 9 9 22 22 23 1 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 9 9 9 10 10 10 10 10 10 8 5 8 11 8 11 11 6 12 13 12 13 13 9 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 2 3 3 10 20 21 20 21 21 22 23 24 23 24 24 118.4689 110.3606 109.0916 110.3854 111.306 108.3162 107.3358 112.1755 111.6867 110.1493 106.9973 108.8138 106.8061 111.2071 109.5452 110.2754 109.5728 109.7608 106.3591 112.1501 108.1539 110.928 109.1817 109.7854 106.4514 111.0098 107.7927 108.7269 110.1359 111.8241 107.1921 121.6633 114.411 123.9139 111.1986 111.5747 110.2908 106.5276 109.3667 107.7449 111.0703 110.9986 110.2936 108.2962 108.0625 108.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 18 19 2 3 6 12 13 6 12 13 6 12 13 9 14 15 9 14 15 9 14 15 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 -53.8053 -174.5053 69.6093 -172.8548 5.9361 -175.2268 64.653 -53.8603 -52.6405 -172.7607 68.7261 65.0698 -55.0504 -173.5636 -57.1573 -178.4264 64.8448 -178.4364 60.2945 -56.4343 63.7885 -57.4806 -174.2094 47.5559 -133.6841 169.5732 -11.6668 -72.0604 106.6996 7.7476 128.1989 -115.4109 130.5585 -108.9902 7.4 -114.3825 6.0687 122.4589 -178.9311 62.2872 -57.4236 -57.6782 -176.4598 63.8294 58.7685 -60.0132 -179.7239 43.9922 163.2976 -77.6273 -75.8613 43.4441 162.5192 167.7918 -72.9028 46.1723 -60.1349 60.4115 -179.9186 61.6336 -177.82 -58.1501 177.8196 -61.6341 58.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3766 LenP2D= 13356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00224 0.00308 0.00488 0.00846 0.01221 0.02475 0.02931 0.03529 0.03648 0.03684 0.04257 0.04712 0.04886 0.04897 0.04998 0.05283 0.05316 0.05541 0.05621 0.06197 0.06559 0.08030 0.08278 0.08297 0.08678 0.09178 0.11108 0.11600 0.12093 0.12303 0.12831 0.15486 0.15975 0.16023 0.16142 0.19657 0.20193 0.21619 0.22057 0.23668 0.24396 0.27747 0.28241 0.28967 0.30024 0.30446 0.31091 0.32663 0.33652 0.33917 0.33947 0.34022 0.34056 0.34119 0.34179 0.34213 0.34269 0.34282 0.34299 0.34324 0.34350 0.34949 0.37421 0.46581 0.93845 RFO step: Lambda=-5.16683099D-09. 1 2 0.00035486 0.00000010 0.00000482 0.00000482 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.81711 2.66753 2.35413 2.95928 2.91941 2.90143 2.10423 2.94124 2.08744 2.08914 2.92064 2.09102 2.09408 2.90041 2.08862 2.08977 2.08057 2.09415 2.91756 2.09422 2.09783 2.09043 2.09027 2.08881 2.02959 1.97741 1.94011 1.86938 1.93862 1.88976 1.84129 1.96589 1.88874 1.89418 1.92844 1.91991 1.86339 1.98214 1.89903 1.90187 1.91052 1.91892 1.84634 1.93197 1.92670 1.94082 1.87950 1.91308 1.86976 1.90549 1.82201 1.90763 1.96740 1.95346 1.90274 2.07014 2.01197 2.20069 1.95802 1.92315 1.90737 1.90528 1.90973 1.85755 1.93654 1.93705 1.94594 1.87673 1.88202 1.88282 -0.87652 -2.98423 1.26549 3.06344 -0.10600 -2.84223 1.30382 -0.71208 -0.64472 -2.78185 1.48543 1.35834 -0.77879 -2.79469 -1.09949 3.05122 1.04591 2.98539 0.85291 -1.15240 0.97140 -1.16109 3.11679 0.88678 -2.28507 3.10566 -0.06619 -1.13369 1.97765 -0.28197 1.79738 -2.41297 1.83267 -2.37117 -0.29832 -2.39752 -0.31817 1.75467 -3.08397 1.07254 -0.96269 -0.95787 -3.08454 1.16341 1.06322 -1.06345 -3.09868 1.05675 3.07312 -1.05760 -1.05087 0.96550 3.11796 -3.07927 -1.06290 1.08956 -1.04589 1.03966 3.13916 1.09096 -3.10668 -1.00718 3.11737 -1.08027 1.01923 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00007 0.00000 -0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00008 -0.00005 0.00006 0.00003 -0.00003 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00008 0.00013 -0.00001 -0.00005 -0.00002 -0.00005 0.00004 0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00005 -0.00002 -0.00007 0.00026 0.00032 0.00023 0.00031 0.00037 0.00028 0.00029 0.00035 0.00026 0.00006 0.00012 0.00011 -0.00004 0.00003 0.00001 0.00004 0.00010 0.00009 -0.00008 -0.00012 -0.00002 -0.00006 -0.00008 -0.00013 -0.00037 -0.00048 -0.00051 -0.00038 -0.00048 -0.00051 -0.00038 -0.00049 -0.00052 0.00051 0.00052 0.00050 0.00046 0.00047 0.00045 0.00045 0.00046 0.00043 0.00020 0.00018 0.00026 0.00027 0.00024 0.00032 0.00025 0.00022 0.00030 0.00030 0.00032 0.00033 0.00031 0.00033 0.00033 0.00031 0.00032 0.00033 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00004 0.00008 -0.00006 -0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00006 -0.00002 0.00000 -0.00015 -0.00013 -0.00013 -0.00003 0.00000 -0.00001 -0.00006 -0.00004 -0.00004 -0.00010 -0.00016 -0.00019 -0.00018 -0.00024 -0.00027 -0.00018 -0.00024 -0.00027 0.00003 0.00004 0.00011 0.00013 0.00008 0.00009 0.00000 -0.00001 -0.00002 -0.00004 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00005 0.00000 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00003 0.00032 0.00031 0.00031 0.00030 0.00029 0.00029 0.00032 0.00031 0.00031 0.00003 -0.00003 -0.00001 0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00006 -0.00004 0.00007 -0.00009 -0.00005 -0.00002 0.00000 0.00008 -0.00006 -0.00004 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00001 -0.00004 -0.00009 0.00016 -0.00002 -0.00009 -0.00001 -0.00003 0.00002 0.00012 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00006 0.00011 -0.00004 -0.00007 0.00011 0.00020 0.00010 0.00028 0.00037 0.00027 0.00022 0.00031 0.00021 -0.00004 -0.00004 -0.00009 -0.00021 -0.00021 -0.00026 -0.00014 -0.00013 -0.00018 -0.00006 -0.00009 0.00009 0.00006 -0.00001 -0.00004 -0.00037 -0.00049 -0.00053 -0.00042 -0.00054 -0.00058 -0.00043 -0.00054 -0.00059 0.00049 0.00049 0.00048 0.00049 0.00049 0.00048 0.00050 0.00050 0.00049 0.00020 0.00014 0.00022 0.00025 0.00019 0.00027 0.00025 0.00019 0.00027 0.00062 0.00063 0.00063 0.00061 0.00062 0.00063 0.00063 0.00063 0.00064 2.81714 2.66750 2.35412 2.95930 2.91947 2.90144 2.10422 2.94124 2.08742 2.08912 2.92067 2.09102 2.09407 2.90041 2.08864 2.08975 2.08057 2.09415 2.91759 2.09421 2.09783 2.09043 2.09026 2.08881 2.02965 1.97745 1.94017 1.86934 1.93869 1.88967 1.84124 1.96587 1.88874 1.89426 1.92838 1.91987 1.86344 1.98215 1.89903 1.90189 1.91052 1.91887 1.84637 1.93196 1.92671 1.94078 1.87940 1.91323 1.86973 1.90540 1.82199 1.90760 1.96743 1.95359 1.90271 2.07015 2.01195 2.20071 1.95804 1.92314 1.90736 1.90528 1.90972 1.85757 1.93654 1.93705 1.94595 1.87673 1.88200 1.88282 -0.87648 -2.98417 1.26560 3.06339 -0.10607 -2.84212 1.30402 -0.71199 -0.64444 -2.78148 1.48570 1.35857 -0.77848 -2.79448 -1.09953 3.05117 1.04582 2.98518 0.85270 -1.15266 0.97126 -1.16122 3.11661 0.88672 -2.28515 3.10575 -0.06612 -1.13370 1.97761 -0.28234 1.79689 -2.41350 1.83225 -2.37171 -0.29891 -2.39795 -0.31872 1.75408 -3.08348 1.07303 -0.96221 -0.95738 -3.08405 1.16389 1.06372 -1.06295 -3.09819 1.05695 3.07326 -1.05738 -1.05062 0.96569 3.11824 -3.07903 -1.06271 1.08983 -1.04527 1.04029 3.13979 1.09157 -3.10606 -1.00656 3.11799 -1.07963 1.01987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001909 0.000355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.113960e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 7 8 8 4 5 8 11 6 12 13 9 14 15 7 16 17 18 19 10 20 21 22 23 24 1.4908 1.4116 1.2458 1.566 1.5449 1.5354 1.1135 1.5564 1.1046 1.1055 1.5455 1.1065 1.1081 1.5348 1.1052 1.1059 1.101 1.1082 1.5439 1.1082 1.1101 1.1062 1.1061 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 9 9 14 4 4 4 7 7 16 1 1 1 6 6 18 1 1 2 5 5 5 10 10 20 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 20 20 20 21 21 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 9 9 9 9 9 9 9 9 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 6 18 19 2 3 6 12 13 6 12 13 6 12 13 9 14 15 9 14 15 9 14 15 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 -50.2208 -170.9838 72.5074 175.522 -6.0736 -162.848 74.7033 -40.7994 -36.9398 -159.3884 85.1088 77.8273 -44.6214 -160.1241 -62.9959 174.8218 59.9261 171.0503 48.868 -66.0277 55.6568 -66.5255 178.5788 50.8088 -130.9246 177.9411 -3.7923 -64.9557 113.3108 -16.1558 102.982 -138.2528 105.0043 -135.858 -17.0928 -137.3677 -18.2299 100.5353 -176.6986 61.4521 -55.158 -54.882 -176.7313 66.6585 60.9182 -60.9311 -177.5412 60.5476 176.0771 -60.5958 -60.2104 55.3191 178.6462 -176.4294 -60.8999 62.4272 -59.925 59.5683 179.8605 62.5072 -177.9996 -57.7074 178.6121 -61.8946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,5,4,7,3,8,2,1/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s1s2s3;s5;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261779 0.000000 2.425182 2.427906 0.000000 2.807479 3.530797 1.528679 0.000000 3.741542 2.799558 1.527125 2.508672 0.000000 2.437404 4.077820 2.535464 1.526489 3.876990 0.000000 1.438029 3.542975 2.682933 2.526921 4.198560 1.518836 0.000000 1.362963 1.226156 1.520254 2.483604 2.516028 2.892813 2.407109 0.000000 4.932805 4.310849 2.517819 2.945891 1.524227 4.392838 5.032273 3.869188 0.000000 6.223748 5.178594 3.869030 4.357651 2.512075 5.851320 6.483090 5.028081 1.520318 0.000000 2.765553 3.025635 1.097697 2.170443 2.142581 2.831425 2.720704 2.123819 2.769523 4.159288 0.000000 3.810209 4.466411 2.184259 1.094392 2.812602 2.122398 3.292532 3.450104 2.643556 4.060008 2.501076 0.000000 3.200360 3.616119 2.167644 1.097953 2.704902 2.148645 3.206943 2.798512 3.214510 4.400028 3.077286 1.760124 0.000000 4.072439 2.687728 2.158299 3.460314 1.097567 4.683873 4.707563 2.758677 2.156108 2.733649 2.451788 3.799960 3.727306 0.000000 3.964467 2.776683 2.167870 2.794791 1.097946 4.176463 4.601821 2.739571 2.158788 2.745351 3.058801 3.236288 2.540218 1.757546 0.000000 2.816346 4.458992 3.300856 2.139511 4.503705 1.097141 2.146068 3.399811 5.074476 6.444106 3.808499 2.771414 2.225141 5.369412 4.556606 0.000000 3.370064 5.058992 3.243449 2.173996 4.526950 1.095901 2.152839 3.844446 4.736920 6.223909 3.261345 2.241962 2.903768 5.343940 4.956000 1.756627 0.000000 2.056366 4.315627 3.761683 3.456356 5.264311 2.156445 1.094788 3.297887 6.103885 7.556304 3.796920 4.185196 4.001707 5.765136 5.591478 2.382032 2.575749 0.000000 2.069268 3.861218 2.786686 2.945759 4.280548 2.178650 1.096225 2.756563 4.985530 6.452600 2.379437 3.485238 3.849514 4.643201 4.912383 3.057896 2.433783 1.763443 0.000000 5.087551 4.803492 2.803417 2.620411 2.178402 4.058829 5.001151 4.200058 1.093698 2.110351 3.188591 2.066879 2.745799 3.076736 2.516068 4.614904 4.302241 6.008073 5.086398 0.000000 5.120111 4.725023 2.746456 3.271579 2.164001 4.520327 5.035553 4.170520 1.095929 2.148829 2.546095 2.819424 3.838100 2.519968 3.070246 5.367601 4.680203 6.106713 4.757755 1.768577 0.000000 6.396589 5.205632 4.195396 4.554970 2.773774 6.081219 6.783030 5.180742 2.169475 1.094766 4.724881 4.382561 4.328206 3.090503 2.553043 6.509049 6.565178 7.819990 6.917712 2.464944 3.067524 0.000000 6.456967 5.157169 4.184447 4.986987 2.774917 6.433017 6.845288 5.186064 2.168630 1.094834 4.344888 4.808917 5.117249 2.541836 3.108977 7.097293 6.853362 7.934931 6.716019 3.038284 2.507998 1.774744 0.000000 7.076928 6.208057 4.670996 4.964056 3.463999 6.418174 7.172497 5.954556 2.159581 1.094576 4.844466 4.444919 5.047998 3.740066 3.748893 7.023958 6.633195 8.234587 7.086031 2.430262 2.474264 1.771916 1.771366 0.000000 2.3370508 0.8143473 0.6402190 -9.90799 -9.90547 -9.88834 -9.88812 -9.87661 -1.02040 -0.94411 -0.76546 -0.72392 -0.69237 -0.63849 -0.58706 -0.56892 -0.52680 -0.48567 -0.47341 -0.44804 -0.43382 -0.41660 -0.39326 -0.38416 -0.36757 -0.36384 -0.35322 -0.34613 -0.32386 -0.31910 -0.30694 -0.29614 -0.29019 -0.28092 -0.26993 -0.24866 -0.21332 -0.03218 0.05816 0.07078 0.07682 0.09314 0.10581 0.11095 0.12178 0.12366 0.13961 0.14896 0.15578 0.16042 0.17587 0.18333 0.18965 0.20201 0.20486 0.21876 0.22306 0.23269 0.23759 0.24574 0.25346 0.27031 0.27642 0.28249 0.29212 0.30332 0.31051 0.32068 0.32618 0.33555 0.34375 0.36117 0.37632 0.38987 0.42367 0.42838 0.44533 0.45701 0.47021 0.48939 0.51775 0.53945 0.54871 0.55246 0.61618 0.64381 0.68292 0.71161 0.78189 0.82256 0.85974 0.87733 0.88482 0.90318 0.94121 0.95272 0.95466 0.98200 1.02652 1.04293 1.05274 1.06993 1.07547 1.09770 1.11199 1.12707 1.13818 1.20497 1.23122 1.24000 1.28339 1.29417 1.47362 1.49218 1.66991 1.77388 22.40204 22.50208 22.54513 22.57953 22.62035 22.67032 22.68420 22.69792 41.51330 41.56661 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 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 -18.80025 -18.74648 -10.01724 -9.96188 -9.91727 -9.90799 -9.90547 -9.88834 -9.88812 -9.87661 -1.02040 -0.94411 -0.76546 -0.72392 -0.69237 -0.63849 -0.58706 -0.56892 -0.52680 -0.48567 -0.47341 -0.44804 -0.43382 -0.41660 -0.39326 -0.38416 -0.36757 -0.36384 -0.35322 -0.34613 -0.32386 -0.31910 -0.30694 -0.29614 -0.29019 -0.28092 -0.26993 -0.24866 -0.21332 -0.03218 0.05816 0.07078 0.07682 0.09314 0.10581 0.11095 0.12178 0.12366 0.13961 0.14896 0.15578 0.16042 0.17587 0.18333 0.18965 0.20201 0.20486 0.21876 0.22306 0.23269 0.23759 0.24574 0.25346 0.27031 0.27642 0.28249 0.29212 0.30332 0.31051 0.32068 0.32618 0.33555 0.34375 0.36117 0.37632 0.38987 0.42367 0.42838 0.44533 0.45701 0.47021 0.48939 0.51775 0.53945 0.54871 0.55246 0.61618 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13228 0.85938 0.94779 0.86046 1.13179 1.09165 1.23947 0.25306 0.23807 0.43105 1.13249 0.85919 0.97556 0.84605 1.29992 1.07765 1.01538 0.43435 0.21110 0.35448 1.17423 0.81405 0.72552 0.57777 0.88487 0.87322 0.90820 0.06913 0.01263 0.12811 1.17422 0.81423 0.72247 0.61090 0.88423 0.89151 0.91418 0.10799 0.16060 0.21205 1.17425 0.81416 0.72475 0.63166 0.85131 0.90060 0.92880 0.05757 0.12135 0.22779 1.17421 0.81423 0.72448 0.60260 0.87598 0.90139 0.91913 0.09221 0.14622 0.18749 1.17434 0.81417 0.74867 0.59923 0.96695 0.71964 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AuxInfo=1/0/N:10,9,6,5,4,7,3,8,2,1/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s1s2s3;s5;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286617 0.000000 2.490156 2.482465 0.000000 2.952048 3.620291 1.565985 0.000000 3.826332 2.859100 1.544888 2.598582 0.000000 2.466012 4.015456 2.598275 1.556435 3.959642 0.000000 1.490752 3.607921 2.731721 2.542935 4.268582 1.534832 0.000000 1.411596 1.245750 1.535372 2.558421 2.539664 2.867099 2.465532 0.000000 5.067595 4.385226 2.585490 3.156880 1.545538 4.669371 5.167225 3.929378 0.000000 6.365931 5.249090 3.953827 4.591455 2.564071 6.127054 6.633982 5.094160 1.543906 0.000000 2.748371 3.099642 1.113509 2.172124 2.169203 2.960502 2.735796 2.123896 2.782995 4.203443 0.000000 3.845444 4.544185 2.180373 1.104624 2.948012 2.201457 3.174769 3.470221 2.941922 4.412955 2.378332 0.000000 3.564941 3.809475 2.185127 1.105525 2.693055 2.195869 3.386860 3.000243 3.262963 4.479449 3.060875 1.773936 0.000000 4.039821 2.625608 2.170992 3.538617 1.106521 4.738311 4.741465 2.682545 2.180099 2.766329 2.529573 3.931601 3.714749 0.000000 4.122735 2.905996 2.174307 2.833566 1.108139 4.154282 4.674666 2.822862 2.187503 2.822072 3.084373 3.357091 2.488626 1.766230 0.000000 2.681274 4.081789 3.210668 2.200651 4.422197 1.105247 2.146642 3.135939 5.290532 6.642289 3.813244 3.017141 2.342880 5.190081 4.353107 0.000000 3.425613 5.099717 3.453191 2.211403 4.762408 1.105857 2.172094 3.919903 5.201193 6.688122 3.611497 2.363076 2.825560 5.605911 5.011640 1.778894 0.000000 2.061674 4.337522 3.815148 3.521704 5.341076 2.207584 1.100991 3.333950 6.265432 7.730868 3.804032 4.126075 4.266184 5.776409 5.683787 2.488872 2.553909 0.000000 2.131287 4.005813 2.775498 2.819602 4.280151 2.203170 1.108177 2.839198 4.967721 6.462312 2.330848 3.134240 3.851303 4.677822 4.920880 3.090088 2.555782 1.798733 0.000000 5.291389 4.927675 2.856545 2.829643 2.190664 4.357172 5.149636 4.306149 1.108211 2.176035 3.154166 2.389304 2.791657 3.100313 2.536102 4.951630 4.724713 6.212484 5.024738 0.000000 5.162338 4.741349 2.794270 3.470385 2.180443 4.842403 5.128512 4.167074 1.110126 2.180765 2.529700 3.070822 3.883168 2.553933 3.099836 5.638311 5.269630 6.214694 4.695124 1.776636 0.000000 6.604818 5.320579 4.287746 4.782855 2.828400 6.314226 6.960432 5.292532 2.197492 1.106207 4.782837 4.743739 4.414862 3.112236 2.635046 6.659011 6.926165 8.032100 6.956408 2.543601 3.107347 0.000000 6.509298 5.156881 4.252207 5.193810 2.825999 6.665114 6.951102 5.187539 2.197798 1.106126 4.399222 5.124839 5.182031 2.572993 3.189453 7.192573 7.314590 8.040492 6.726619 3.103367 2.544811 1.784453 0.000000 7.247744 6.295194 4.780055 5.244421 3.530343 6.783272 7.358872 6.043419 2.203642 1.105351 4.895617 4.854269 5.161255 3.790549 3.834927 7.365606 7.206027 8.455557 7.097778 2.520292 2.529542 1.787279 1.787732 0.000000 2.2929692 0.7645141 0.6141118 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3749 LenP2D= 13255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.803193847027 -462.896230165116 -0.093036318090 -462.956723414880 -0.060493249764 -462.528999485440 0.427723929439 -463.050838505583 -0.521839020143 -463.086217933278 -0.035379427695 -463.087593617834 -0.001375684557 -463.087629395654 -0.000035777819 -463.087635812250 -0.000006416596 -463.087554404870 0.000081407380 -463.087554458781 -0.000000053911 -463.087554470294 -0.000000011514 -463.087554551866 -0.000000081572 -463.087554557973 -0.000000006107 -463.087554558008 -0.000000000035 -463.087554558022 -0.000000000014 -463.087554558018 0.000000000004 -463.087554558 17 4.614854004008e+02 -2.204334464578e+03 7.176983442566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36373134e-01 1.99264998e+00 4.52862975e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030109355 -0.019088716 -0.009343115 0.000003192 -0.031716709 -0.010122702 -0.007454689 -0.003552531 -0.009085579 0.002113193 0.012588648 0.000635555 0.000326977 0.000009793 0.004698554 0.008072814 0.008190351 -0.008412380 0.005932014 0.018001219 0.007619983 -0.020535873 0.017073400 0.011658647 -0.007076572 -0.003002994 -0.003346705 -0.006593113 0.000184898 0.003184949 0.001191291 0.004378657 0.008080261 -0.007799059 -0.000050586 0.001336970 -0.004392419 -0.004076240 -0.003448858 -0.001336212 -0.005130527 0.002103501 0.001265587 -0.001988707 -0.005383939 0.005762391 0.001474124 -0.003259781 0.002363631 0.004722212 0.004418832 0.005291150 -0.004399071 -0.001175057 -0.002802057 0.001248513 0.007896889 0.004680107 0.006672698 -0.002821835 0.001908572 0.003481281 0.007686558 -0.001104072 -0.002569095 -0.006466684 -0.002924731 -0.006179789 0.002913484 -0.007001476 0.003729175 0.000632453 0.031716709 0.008491063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.098751537887 -463.098813829480 -0.000062291593 -463.098813475316 0.000000354164 -463.098713364853 0.000100110463 -463.098713071220 0.000000293634 -463.098713498962 -0.000000427742 -463.098713513448 -0.000000014487 -463.098713532629 -0.000000019181 -463.098713532755 -0.000000000126 -463.098713532771 -0.000000000016 -463.098713532765 0.000000000005 -463.098713533 11 4.607755988970e+02 -2.181957354453e+03 7.069982849710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 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 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 -18.797593 -18.750369 -10.019781 -9.964072 -9.927630 -9.916407 -9.915490 -9.897290 -9.895483 -9.884183 -0.995554 -0.927652 -0.755986 -0.716684 -0.684704 -0.629144 -0.584759 -0.564898 -0.526580 -0.478870 -0.462935 -0.439535 -0.428044 -0.408083 -0.387438 -0.383948 -0.364929 -0.361044 -0.348869 -0.341838 -0.327165 -0.320444 -0.304647 -0.302061 -0.289528 -0.282874 -0.273736 -0.245422 -0.215456 -0.041027 0.047072 0.064691 0.073612 0.088008 0.100800 0.105583 0.116036 0.122879 0.132741 0.135821 0.149953 0.154556 0.166982 0.174398 0.179412 0.182022 0.204158 0.205313 0.215361 0.220257 0.229196 0.236804 0.239953 0.267316 0.273878 0.280728 0.284336 0.290342 0.296599 0.315323 0.316789 0.332619 0.348441 0.353510 0.363236 0.386129 0.399660 0.403373 0.438270 0.447856 0.449182 0.480473 0.495261 0.523349 0.530600 0.547017 0.613857 0.652059 0.667837 0.712609 0.761577 0.835388 0.851932 0.869355 0.885464 0.903567 0.921845 0.940848 0.946951 0.976391 1.016435 1.030838 1.039295 1.059892 1.076414 1.087278 1.100998 1.114304 1.127085 1.176165 1.211572 1.230156 1.246338 1.274480 1.463361 1.479827 1.652545 1.769905 22.390121 22.505480 22.538343 22.574537 22.605332 22.653612 22.669856 22.681238 41.505302 41.561278 29.115650 29.116984 15.956792 15.958859 15.957138 15.957461 15.957983 15.958775 15.957370 15.957609 2.488663 2.738769 1.405234 1.470319 1.501289 1.487950 1.462401 1.607444 1.298395 1.480468 1.212661 1.204595 1.340712 0.988796 1.281237 1.108169 1.689262 1.520001 1.460629 1.422163 1.358150 1.311031 1.364813 1.251847 1.245092 1.219985 1.857230 2.350164 2.365710 2.241904 2.143644 1.150359 1.150396 1.104808 1.035324 1.176362 1.237889 1.095145 1.613647 1.135623 1.463965 1.248865 1.231523 1.149071 1.291696 1.233294 1.599272 1.517082 1.113086 1.566324 1.462291 1.296098 1.228076 1.444318 1.280752 1.387194 1.688284 1.456622 1.783100 1.725490 1.483902 1.637720 1.816179 1.393665 1.802450 1.850359 2.028404 2.358292 2.147883 2.138482 2.159750 2.285476 1.956528 2.856124 2.054264 2.118414 1.960150 1.902263 2.393919 2.378438 2.660593 2.814881 2.740784 3.072249 2.817419 2.889666 2.743182 3.037936 2.995626 2.903645 3.067143 2.671336 2.552206 2.974926 2.654257 2.604047 2.678893 2.674014 2.637971 2.720848 2.661423 2.754279 2.863449 2.669051 2.842224 3.171367 4.899379 5.276028 57.408997 57.404362 57.414582 57.399341 57.402907 57.385907 57.380569 57.376674 105.849739 105.840646 4.607755988970D+02 PT1099.100S 2017-06-20T10:09:28.000+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 O O C C C C C C C C H H H H H H H H H H H H H H -0.184985 -0.206166 -0.167729 -0.492373 -0.432240 -0.437945 -0.325048 0.193856 -0.378290 -0.705867 0.247260 0.241676 0.241071 0.227928 0.217766 0.233353 0.220723 0.241069 0.204534 0.216750 0.198253 0.215111 0.215090 0.216203 0.00000 -9.91641 -9.91549 -9.89729 -9.89548 -9.88418 -0.99555 -0.92765 -0.75599 -0.71668 -0.68470 -0.62914 -0.58476 -0.56490 -0.52658 -0.47887 -0.46293 -0.43954 -0.42804 -0.40808 -0.38744 -0.38395 -0.36493 -0.36104 -0.34887 -0.34184 -0.32717 -0.32044 -0.30465 -0.30206 -0.28953 -0.28287 -0.27374 -0.24542 -0.21546 -0.04103 0.04707 0.06469 0.07361 0.08801 0.10080 0.10558 0.11604 0.12288 0.13274 0.13582 0.14995 0.15456 0.16698 0.17440 0.17941 0.18202 0.20416 0.20531 0.21536 0.22026 0.22920 0.23680 0.23995 0.26732 0.27388 0.28073 0.28434 0.29034 0.29660 0.31532 0.31679 0.33262 0.34844 0.35351 0.36324 0.38613 0.39966 0.40337 0.43827 0.44786 0.44918 0.48047 0.49526 0.52335 0.53060 0.54702 0.61386 0.65206 0.66784 0.71261 0.76158 0.83539 0.85193 0.86936 0.88546 0.90357 0.92184 0.94085 0.94695 0.97639 1.01643 1.03084 1.03929 1.05989 1.07641 1.08728 1.10100 1.11430 1.12709 1.17616 1.21157 1.23016 1.24634 1.27448 1.46336 1.47983 1.65255 1.76990 22.39012 22.50548 22.53834 22.57454 22.60533 22.65361 22.66986 22.68124 41.50530 41.56128 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 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 -18.79759 -18.75037 -10.01978 -9.96407 -9.92763 -9.91641 -9.91549 -9.89729 -9.89548 -9.88418 -0.99555 -0.92765 -0.75599 -0.71668 -0.68470 -0.62914 -0.58476 -0.56490 -0.52658 -0.47887 -0.46293 -0.43954 -0.42804 -0.40808 -0.38744 -0.38395 -0.36493 -0.36104 -0.34887 -0.34184 -0.32717 -0.32044 -0.30465 -0.30206 -0.28953 -0.28287 -0.27374 -0.24542 -0.21546 -0.04103 0.04707 0.06469 0.07361 0.08801 0.10080 0.10558 0.11604 0.12288 0.13274 0.13582 0.14995 0.15456 0.16698 0.17440 0.17941 0.18202 0.20416 0.20531 0.21536 0.22026 0.22920 0.23680 0.23995 0.26732 0.27388 0.28073 0.28434 0.29034 0.29660 0.31532 0.31679 0.33262 0.34844 0.35351 0.36324 0.38613 0.39966 0.40337 0.43827 0.44786 0.44918 0.48047 0.49526 0.52335 0.53060 0.54702 0.61386 0.65206 0.66784 0.71261 0.76158 0.83539 0.85193 0.86936 0.88546 0.90357 0.92184 0.94085 0.94695 0.97639 1.01643 1.03084 1.03929 1.05989 1.07641 1.08728 1.10100 1.11430 1.12709 1.17616 1.21157 1.23016 1.24634 1.27448 1.46336 1.47983 1.65255 1.76990 22.39012 22.50548 22.53834 22.57454 22.60533 22.65361 22.66986 22.68124 41.50530 41.56128 0.58054 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09560 0.07988 0.02718 0.01942 0.00147 0.01048 0.02595 0.01401 0.01679 0.01795 -0.02300 -0.00666 0.00611 0.00945 -0.00633 -0.00885 0.00933 -0.00915 -0.01770 -0.00124 -0.01578 0.01025 0.01410 -0.01016 -0.00249 0.00958 0.02706 0.00047 0.01047 0.00058 -0.05698 -0.00074 -0.00815 0.00614 -0.00686 -0.00770 -0.00093 0.01126 0.02049 0.00200 -0.01023 0.00643 0.00586 -0.00194 0.00242 -0.01249 -0.00936 -0.01027 -0.00524 0.01064 0.00486 -0.00217 -0.00030 -0.00620 -0.00163 -0.01197 0.01740 -0.00880 0.00465 0.00878 0.00180 -0.00184 0.01149 -0.00727 -0.00165 0.00770 0.00692 -0.01176 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13244 0.85922 0.95645 0.88933 1.10416 1.05814 1.24197 0.27621 0.25773 0.44172 1.13254 0.85915 0.97831 0.85396 1.29744 1.06625 1.01033 0.44320 0.22091 0.35321 1.17430 0.81406 0.72406 0.59257 0.87312 0.85702 0.90143 0.05613 0.01713 0.14319 1.17430 0.81425 0.72316 0.62423 0.86723 0.87356 0.91385 0.09852 0.14290 0.21347 1.17429 0.81419 0.72318 0.65189 0.84017 0.90170 0.91821 0.05730 0.13751 0.21017 1.17427 0.81426 0.72393 0.62526 0.86328 0.90813 0.89854 0.09716 0.17892 0.15726 1.17444 0.81414 0.74912 0.62152 0.96197 0.68971 0.92543 0.18725 0.05269 0.12812 1.17465 0.81392 0.80107 0.25964 0.81667 0.88356 0.72871 0.10545 0.06769 0.15251 1.17430 0.81428 0.72328 0.61181 0.85658 0.88888 0.90779 0.04674 0.16195 0.17929 1.17426 0.81436 0.72448 0.68985 0.87362 0.91062 0.91668 0.14990 0.21341 0.22729 0.51036 0.25154 0.51577 0.25634 0.51369 0.25540 0.51093 0.26363 0.51157 0.27924 0.51207 0.24787 0.51151 0.27328 0.51513 0.24564 0.51460 0.28614 0.51664 0.27360 0.51394 0.29620 0.51051 0.27617 0.51047 0.27487 0.51125 0.27329 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.217372 -0.215293 -0.153000 -0.445463 -0.428606 -0.440993 -0.304394 0.196126 -0.364890 -0.694467 0.238105 0.227898 0.230901 0.225439 0.209189 0.240061 0.215213 0.239226 0.199258 0.209762 0.189860 0.213321 0.214657 0.215463 0.00000 -3.29372017e-01 2.03048734e+00 3.93989726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8372 5.1610 1.0014 5.3235 -60.8126 -68.9592 -59.3908 7.8925 0.9298 -1.2488 2.2416 -5.9050 3.6634 7.8925 0.9298 -1.2488 27.4541 7.9063 -2.8887 1.6088 11.0315 1.6126 8.8049 -4.6036 4.3149 0.9369 -1792.6169 -589.8825 -147.9388 7.1506 -3.7418 -5.9896 -5.6044 -4.1393 4.7348 -396.4063 -323.3437 -119.8589 5.1870 -1.6721 -6.6415 0 -463.0987135 2.839E-9 6.658E-6 1.6665471,-4.3902178,2.7236707,5.8679163,0.6912812,-0.9284724 C01 [X(C8H14O2)] -0.329372 2.0304873 0.3939897 @ -0.000022566 -0.000003159 -0.000002774 -0.000002426 0.000001918 -0.000003404 0.000015546 -0.000002483 -0.000005037 -0.000010942 0.000001948 -0.000003700 -0.000005408 -0.000008175 -0.000003839 0.000001984 0.000008387 0.000012152 0.000005132 -0.000003317 0.000000415 0.000010885 -0.000010424 0.000008196 0.000000545 0.000010729 0.000000860 -0.000010476 0.000001520 -0.000000474 -0.000002949 -0.000003731 -0.000002875 0.000012694 -0.000001172 0.000003081 0.000010772 0.000005242 0.000004862 -0.000004193 0.000003805 -0.000004757 -0.000004947 0.000009332 0.000000849 0.000008711 -0.000003867 -0.000000395 -0.000003119 -0.000005722 -0.000002657 -0.000000977 -0.000009134 0.000004190 0.000005385 -0.000014529 0.000007346 0.000000461 0.000001555 0.000000932 0.000000940 -0.000002011 -0.000001611 -0.000000262 0.000006164 -0.000001983 -0.000003583 0.000009868 -0.000003030 -0.000001206 0.000007257 -0.000006348 128.08440000000002 AuxInfo=1/0/N:10,9,6,5,4,7,3,8,2,1/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s1s2s3;s5;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000090840 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,6,5,4,7,3,8,2,1/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s1s2s3;s5;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9672.inp" -scrdir="/scratch/" chk=000090840-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000040 0.014301 0.003854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.892520e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 551.0847775096 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,5,4,7,3,8,2,1/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s1s2s3;s5;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286617 0.000000 2.490155 2.482465 0.000000 2.952047 3.620291 1.565984 0.000000 3.826331 2.859099 1.544888 2.598583 0.000000 2.466011 4.015455 2.598274 1.556435 3.959641 0.000000 1.490752 3.607921 2.731720 2.542935 4.268582 1.534832 0.000000 1.411597 1.245750 1.535371 2.558420 2.539664 2.867098 2.465532 0.000000 5.067595 4.385226 2.585490 3.156880 1.545539 4.669370 5.167225 3.929378 0.000000 6.365931 5.249090 3.953827 4.591455 2.564071 6.127054 6.633981 5.094159 1.543906 0.000000 2.748371 3.099642 1.113509 2.172124 2.169203 2.960502 2.735797 2.123896 2.782995 4.203443 0.000000 3.845443 4.544185 2.180373 1.104624 2.948012 2.201457 3.174769 3.470221 2.941921 4.412954 2.378332 0.000000 3.564941 3.809474 2.185126 1.105524 2.693056 2.195869 3.386860 3.000243 3.262962 4.479449 3.060875 1.773936 0.000000 4.039821 2.625608 2.170993 3.538617 1.106520 4.738311 4.741465 2.682545 2.180099 2.766328 2.529573 3.931601 3.714750 0.000000 4.122736 2.905995 2.174307 2.833566 1.108139 4.154282 4.674667 2.822863 2.187503 2.822071 3.084374 3.357091 2.488627 1.766229 0.000000 2.681274 4.081789 3.210668 2.200651 4.422197 1.105247 2.146642 3.135939 5.290532 6.642289 3.813245 3.017141 2.342880 5.190081 4.353108 0.000000 3.425613 5.099716 3.453191 2.211403 4.762409 1.105858 2.172094 3.919903 5.201192 6.688122 3.611497 2.363076 2.825560 5.605911 5.011640 1.778893 0.000000 2.061674 4.337522 3.815148 3.521704 5.341076 2.207584 1.100991 3.333951 6.265432 7.730868 3.804033 4.126075 4.266185 5.776409 5.683788 2.488873 2.553909 0.000000 2.131287 4.005813 2.775498 2.819602 4.280151 2.203171 1.108178 2.839198 4.967721 6.462311 2.330848 3.134240 3.851303 4.677822 4.920880 3.090088 2.555782 1.798733 0.000000 5.291389 4.927674 2.856545 2.829644 2.190664 4.357172 5.149636 4.306149 1.108210 2.176034 3.154166 2.389304 2.791657 3.100312 2.536102 4.951630 4.724713 6.212485 5.024738 0.000000 5.162338 4.741349 2.794271 3.470385 2.180443 4.842403 5.128512 4.167074 1.110126 2.180765 2.529700 3.070821 3.883168 2.553933 3.099837 5.638311 5.269630 6.214694 4.695124 1.776637 0.000000 6.604817 5.320578 4.287746 4.782854 2.828400 6.314225 6.960432 5.292531 2.197493 1.106207 4.782837 4.743738 4.414861 3.112236 2.635045 6.659010 6.926165 8.032100 6.956408 2.543601 3.107347 0.000000 6.509297 5.156881 4.252207 5.193809 2.825998 6.665113 6.951101 5.187539 2.197798 1.106126 4.399221 5.124838 5.182031 2.572992 3.189452 7.192573 7.314590 8.040492 6.726618 3.103366 2.544811 1.784453 0.000000 7.247745 6.295194 4.780055 5.244422 3.530343 6.783271 7.358872 6.043419 2.203642 1.105351 4.895617 4.854269 5.161255 3.790549 3.834927 7.365606 7.206027 8.455557 7.097779 2.520292 2.529543 1.787280 1.787733 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,5,4,7,3,8,2,1/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s1s2s3;s5;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2929694 0.7645142 0.6141119 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= 3916 NPrTT= 19558 LenC2= 3749 LenP2D= 13255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.830602093107 -462.913364275938 -0.082762182832 -462.951679468983 -0.038315193044 -462.600053648275 0.351625820708 -463.073882809870 -0.473829161594 -463.097360300962 -0.023477491093 -463.098722062666 -0.001361761704 -463.098783073169 -0.000061010503 -463.098791150366 -0.000008077197 -463.098721757829 0.000069392537 -463.098721834589 -0.000000076760 -463.098721818437 0.000000016153 -463.098721869052 -0.000000050616 -463.098721877067 -0.000000008015 -463.098721877134 -0.000000000067 -463.098721877152 -0.000000000018 -463.098721877 16 4.607756097675e+02 -2.181957401431e+03 7.069982922763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 4160749568 MDV= 4126594915 LenX= 4126594915 LenY= 4126578090 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35169739. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 9.83D+01 3.96D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 3.90D+01 2.48D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 8.66D-02 4.93D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.47D-05 6.82D-04. 30 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 1.32D-09 5.61D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 7.91D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.080 6.881 89.903 -2.463 -2.836 71.405 146.277 16.447 160.594 -7.269 -13.350 123.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.600S 2017-06-20T10:10:45.000+02:00 -18.79759 -18.75037 -10.01978 -9.96407 -9.92763 -9.91640 -9.91549 -9.89729 -9.89549 -9.88419 -0.99555 -0.92765 -0.75599 -0.71668 -0.68471 -0.62914 -0.58476 -0.56490 -0.52658 -0.47887 -0.46293 -0.43953 -0.42804 -0.40809 -0.38744 -0.38395 -0.36493 -0.36104 -0.34887 -0.34184 -0.32717 -0.32045 -0.30465 -0.30206 -0.28953 -0.28287 -0.27374 -0.24542 -0.21546 -0.04103 0.04707 0.06469 0.07362 0.08801 0.10080 0.10558 0.11604 0.12288 0.13274 0.13582 0.14995 0.15456 0.16698 0.17440 0.17941 0.18202 0.20416 0.20531 0.21536 0.22026 0.22920 0.23680 0.23995 0.26732 0.27388 0.28073 0.28434 0.29034 0.29660 0.31532 0.31679 0.33262 0.34845 0.35351 0.36324 0.38613 0.39966 0.40337 0.43827 0.44785 0.44918 0.48047 0.49526 0.52335 0.53060 0.54702 0.61386 0.65205 0.66783 0.71261 0.76158 0.83538 0.85193 0.86936 0.88546 0.90357 0.92185 0.94084 0.94695 0.97639 1.01644 1.03084 1.03929 1.05989 1.07641 1.08728 1.10100 1.11431 1.12709 1.17617 1.21158 1.23015 1.24634 1.27448 1.46336 1.47983 1.65255 1.76990 22.39012 22.50548 22.53834 22.57454 22.60533 22.65361 22.66986 22.68124 41.50530 41.56128 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.217358 -0.215271 -0.153040 -0.445413 -0.428515 -0.440929 -0.304395 0.196057 -0.364999 -0.694464 0.238116 0.227876 0.230887 0.225437 0.209178 0.240042 0.215201 0.239226 0.199241 0.209782 0.189881 0.213326 0.214663 0.215468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.217358 -0.215271 0.085077 0.013350 0.006100 0.014314 0.134073 0.196057 0.034665 -0.051007 0.00000 2.40564761e-01 -2.03778639e+00 4.19649155e-01 1.05079983e+02 6.88100270e+00 8.99034431e+01 -2.46251076e+00 -2.83612427e+00 7.14049456e+01 -4.7899 -0.0010 -0.0007 0.0004 12.4497 16.3940 67.8297 74.2323 100.7843 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 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 67.8203 74.1287 100.7648 105.9440 136.3053 230.3886 268.2061 294.7260 305.6723 343.4330 450.7827 476.1661 523.4045 587.7046 662.6258 727.5503 748.4584 834.3520 850.8269 878.4920 901.7376 919.4238 943.7498 1019.7949 1030.0965 1039.8789 1076.8844 1090.5143 1101.9760 1134.6649 1139.8916 1176.5156 1215.3215 1224.9692 1246.7141 1273.7618 1281.9911 1295.5767 1309.8202 1331.4908 1343.5047 1350.7490 1361.4966 1392.9988 1459.0724 1463.4000 1474.0428 1477.2585 1479.8929 1483.5120 1487.7164 1667.4448 2936.7097 2962.5603 2975.2541 2988.3191 2989.9790 2996.8814 3008.4787 3011.8752 3049.5326 3052.1333 3072.4599 3074.3138 3075.0323 3100.0958 2.1651 2.0285 2.5608 3.2158 3.3082 1.1138 2.7160 3.2905 2.9122 2.9515 6.4485 3.2340 5.9467 2.4897 3.6834 1.3993 1.7662 1.3795 2.1231 2.9405 1.7883 2.5819 1.6820 1.8697 2.4601 3.0495 2.2033 2.6161 2.1752 2.5054 2.0243 1.3408 1.3656 1.2557 1.3307 1.2158 1.1707 1.1905 1.2532 1.4964 1.4036 1.3031 1.6021 1.2131 1.0791 1.0761 1.0641 1.0422 1.0812 1.0858 1.0795 11.8389 1.0806 1.0601 1.0363 1.0622 1.0673 1.0601 1.0860 1.0725 1.1029 1.1017 1.1006 1.1018 1.1007 1.0999 0.0059 0.0066 0.0153 0.0213 0.0362 0.0348 0.1151 0.1684 0.1603 0.2051 0.7720 0.4320 0.9598 0.5067 0.9529 0.4364 0.5830 0.5658 0.9055 1.3370 0.8568 1.2860 0.8827 1.1456 1.5380 1.9429 1.5054 1.8330 1.5563 1.9005 1.5497 1.0935 1.1884 1.1102 1.2187 1.1622 1.1336 1.1774 1.2667 1.5631 1.4927 1.4008 1.7497 1.3869 1.3535 1.3578 1.3622 1.3400 1.3951 1.4079 1.4078 19.3939 5.4907 5.4819 5.4047 5.5886 5.6219 5.6095 5.7915 5.7321 6.0431 6.0470 6.1212 6.1354 6.1323 6.2283 0.2686 0.7295 0.1434 1.7422 2.5680 0.0231 0.4503 5.2183 3.4294 5.4265 1.4111 1.1284 1.0059 8.2500 2.3677 9.0287 3.1317 2.4193 17.2913 7.9502 10.1709 9.7258 0.2743 95.9489 38.3413 29.2684 4.5634 88.9358 11.6933 8.9918 1.8044 5.5909 4.0731 20.7026 20.2770 9.9767 0.4772 0.3579 3.0974 5.1831 1.6300 3.1606 0.5094 11.8652 7.0107 2.3113 2.9248 14.0561 13.1719 2.4445 12.7385 256.1431 11.0436 29.4570 32.9663 18.3496 56.7562 27.9649 3.7113 41.1271 1.6933 18.0239 74.9125 26.4994 77.0369 32.3519 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.05 0.02 0.01 0.08 0.00 0.00 0.06 0.03 -0.05 0.12 -0.01 0.00 0.03 0.02 0.02 -0.07 -0.06 0.00 -0.10 0.00 0.00 0.03 0.02 0.06 0.10 -0.01 -0.03 -0.18 0.00 0.05 0.07 -0.08 -0.03 0.27 0.17 -0.16 0.17 -0.02 0.04 -0.05 -0.02 -0.09 0.02 0.15 0.09 -0.11 -0.05 0.02 -0.16 -0.05 0.01 -0.19 -0.13 -0.03 -0.08 -0.06 -0.04 0.31 0.15 0.27 0.15 -0.13 -0.28 -0.24 0.06 0.09 -0.43 0.02 0.04 -0.10 -0.02 0.00 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.09 0.05 0.00 0.11 -0.01 0.05 0.12 0.05 -0.03 0.04 -0.03 0.01 -0.05 -0.01 0.01 0.00 -0.01 -0.07 -0.14 -0.01 -0.02 -0.05 -0.05 0.06 0.09 0.04 0.03 0.16 0.10 -0.02 0.13 0.05 -0.05 0.31 -0.05 0.28 0.16 0.10 -0.10 0.00 0.07 -0.02 0.09 -0.03 0.00 -0.12 -0.10 0.07 -0.02 -0.04 0.06 -0.38 0.01 -0.34 -0.19 -0.05 0.30 0.00 0.03 -0.17 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