Gaussian 09 GINC-KIMIK2026 CBGUSER 000216052 EM64L-G09RevD.01 23-Nov-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 162.12379999999996 1 1 AuxInfo=1/0/N:13,9,10,11,7,12,4,5,6,3,8,2,1/E:(2,3)(7,8)/CRV:1.2,6.2,12.4/rA:35ON4CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s4;s5;s8;s8;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11619.inp" -scrdir="/scratch/" chk=000216052.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 000216052 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 8 34 3 4 5 7 6 14 15 9 16 17 10 18 19 8 20 21 22 23 24 11 12 25 26 27 28 29 30 31 32 33 13 35 1.4515 0.9839 1.5361 1.5408 1.54 1.5134 1.5293 1.1212 1.1144 1.5169 1.1169 1.1167 1.5164 1.1194 1.1164 1.5508 1.1137 1.1101 1.1117 1.1107 1.1006 1.5265 1.4583 1.1057 1.0995 1.0988 1.1064 1.0986 1.0987 1.1004 1.0974 1.0986 1.2043 1.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 3 3 3 4 4 5 2 2 2 6 6 14 2 2 2 9 9 16 2 2 2 10 10 18 3 3 3 8 8 20 2 2 2 22 22 23 1 1 1 6 6 11 4 4 4 25 25 26 5 5 5 28 28 29 8 8 8 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 34 4 5 7 5 7 7 6 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 6 11 12 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.7925 109.3039 111.1936 110.1592 108.8818 109.4972 107.7706 114.4418 107.8589 108.1797 109.6032 110.0197 106.4091 113.7184 108.3738 108.2423 109.9861 109.8398 106.403 113.8307 108.0647 108.4123 109.7818 110.2384 106.2082 113.4673 109.3087 112.2126 107.9098 108.6659 104.8387 111.7426 111.333 112.1587 103.7707 108.908 108.5467 103.7068 109.1864 108.8424 111.6267 111.9712 111.1845 110.0286 113.4461 113.7363 105.6261 105.8446 107.5779 109.9424 113.7951 113.5113 105.4709 105.6052 107.9001 111.9344 111.9775 112.3124 106.6719 105.8058 107.7541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 8 12 8 12 12 13 12 13 13 35 13 35 9 25 9 25 -1 -1 -2 -2 181.1258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3204 179.2709 180.0263 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 34 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 6 6 6 12 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 11 12 6 14 15 6 14 15 6 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 11 12 1 11 12 1 11 12 31 32 33 31 32 33 31 32 33 176.6961 57.5825 -63.9537 -176.6308 61.1184 -53.6024 -56.3932 -178.644 66.6352 63.017 -59.2338 -173.9546 -62.5606 60.0762 175.0866 175.7952 -61.568 53.4424 58.196 -179.1673 -64.1568 -59.0159 63.2082 177.9179 61.4711 -176.3049 -61.5952 -179.8412 -57.6172 57.0925 -63.3916 52.1314 173.9855 176.3727 -68.1043 53.7498 58.0796 173.6026 -64.5432 -107.6681 131.8453 15.9844 13.6277 -106.8588 137.2803 130.3025 9.816 -106.0449 177.2591 -64.6678 58.7203 55.5133 173.5864 -63.0255 -61.2735 56.7995 -179.8124 179.9713 -61.9866 61.9419 58.6987 176.7407 -59.3307 -57.9652 60.0769 -175.9946 57.2798 174.7051 -59.9053 178.5541 -64.0206 61.369 -68.2884 49.1368 174.5264 -69.4192 50.3184 171.7217 176.5111 -63.7512 57.652 50.687 170.4247 -68.1721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7157 LenP2D= 24015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.17D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00121 0.00212 0.00291 0.00400 0.00469 0.00490 0.00636 0.00685 0.00992 0.03284 0.03444 0.03453 0.03522 0.03756 0.04185 0.04547 0.04742 0.04782 0.04814 0.05165 0.05169 0.05378 0.05530 0.05580 0.05680 0.05725 0.05785 0.05950 0.05967 0.06050 0.06507 0.06997 0.08176 0.08325 0.08660 0.08785 0.09032 0.09294 0.10466 0.11967 0.12459 0.12551 0.12627 0.14014 0.15145 0.15674 0.15885 0.15955 0.15993 0.16002 0.16017 0.16035 0.16056 0.16074 0.16142 0.16203 0.16248 0.17448 0.17947 0.20868 0.23107 0.23846 0.25350 0.26862 0.28401 0.29161 0.29493 0.29918 0.30423 0.30688 0.31272 0.31452 0.31755 0.31873 0.31967 0.32017 0.32223 0.32250 0.32477 0.32667 0.32992 0.33040 0.33195 0.33567 0.33614 0.33642 0.33810 0.33859 0.33956 0.34045 0.34364 0.35168 0.36436 0.37205 0.41440 0.47424 0.50562 1.01923 RFO step: Lambda=-1.12628131D-07. 1 2 3 0.00174584 0.00000226 0.00000000 0.00000181 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.82064 1.87398 2.92543 2.94232 2.93694 2.88807 2.92532 2.07957 2.08198 2.89760 2.08266 2.08688 2.89636 2.08249 2.08702 2.93774 2.08437 2.08801 2.07601 2.07516 2.08105 2.91876 2.80325 2.08718 2.08358 2.08189 2.08683 2.08373 2.08259 2.08584 2.08631 2.08583 2.32906 2.03410 1.90660 1.90800 1.96082 1.92057 1.88289 1.90917 1.88145 2.01423 1.83941 1.84988 1.91148 1.94921 1.89312 2.02435 1.85076 1.83782 1.92220 1.93187 1.89027 2.01977 1.85778 1.83833 1.92990 1.93397 1.87633 1.96099 1.92322 1.96056 1.89453 1.85289 1.86741 1.91254 1.90765 1.89597 1.88108 1.93950 1.92693 1.79691 1.92665 1.91757 1.93874 1.94365 1.93591 1.87358 1.97957 1.97166 1.86351 1.86612 1.90255 1.87775 1.98121 1.96826 1.86170 1.86611 1.90204 1.93162 1.91751 1.93896 1.89438 1.87650 1.90378 3.14891 3.16610 3.12194 3.13929 -3.11623 1.09634 -1.04412 -2.98845 1.18361 -0.82136 -0.89877 -3.00990 1.26832 1.19766 -0.91347 -2.91844 -0.91481 1.22476 -3.05699 -3.05185 -0.91228 1.08915 1.18925 -2.95437 -0.95294 -0.85730 1.29457 -2.99964 1.24693 -2.88438 -0.89541 -2.97626 -0.82439 1.16459 -0.87702 1.18073 -2.99889 -2.97338 -0.91563 1.18793 1.26680 -2.95863 -0.85507 -2.16037 2.00782 -0.07249 -0.08878 -2.20378 1.99910 2.00864 -0.10636 -2.18667 -3.08609 -1.03192 1.14428 1.09561 -3.13340 -0.95720 -0.99418 1.05999 -3.04700 -3.12157 -1.06595 1.10810 1.04810 3.10372 -1.00541 -1.03063 1.02499 -3.08415 1.09545 -3.12560 -0.95838 -3.05637 -0.99423 1.17299 -1.05407 1.00807 -3.10789 -1.12715 0.96459 3.07276 -3.10904 -1.01731 1.09087 1.00254 3.09427 -1.08074 0.00001 0.00001 0.00007 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00010 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00008 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 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0.00022 0.00024 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00005 0.00005 0.00005 0.00014 0.00002 0.00003 -0.00005 0.00002 -0.00011 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00002 0.00001 0.00008 0.00004 -0.00003 0.00007 0.00003 -0.00001 -0.00010 -0.00004 0.00002 -0.00006 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00007 0.00000 -0.00019 0.00004 0.00002 0.00007 0.00003 -0.00002 0.00005 -0.00017 0.00005 0.00007 0.00005 0.00003 0.00001 -0.00003 -0.00007 0.00002 0.00023 0.00001 -0.00006 -0.00008 -0.00015 0.00005 -0.00018 0.00007 0.00008 0.00014 -0.00024 0.00015 0.00001 0.00006 0.00016 0.00002 -0.00024 -0.00001 -0.00018 0.00007 -0.00004 0.00007 0.00016 -0.00009 -0.00009 -0.00001 0.00008 0.00011 -0.00012 0.00003 -0.00014 0.00011 0.00015 -0.00005 -0.00013 0.00003 0.00002 0.00019 -0.00009 -0.00008 -0.00007 0.00003 0.00005 0.00011 0.00006 0.00049 -0.00019 -0.00021 -0.00012 0.00021 0.00041 0.00033 0.00030 0.00051 0.00042 0.00026 0.00046 0.00038 -0.00133 -0.00131 -0.00128 -0.00140 -0.00138 -0.00135 -0.00151 -0.00149 -0.00146 -0.00120 -0.00114 -0.00111 -0.00109 -0.00103 -0.00100 -0.00101 -0.00095 -0.00092 -0.00019 -0.00012 0.00000 -0.00017 -0.00010 0.00002 -0.00026 -0.00019 -0.00008 -0.00218 -0.00228 -0.00257 -0.00231 -0.00241 -0.00270 -0.00231 -0.00241 -0.00270 -0.00211 -0.00204 -0.00195 -0.00216 -0.00209 -0.00200 -0.00212 -0.00205 -0.00196 -0.00113 -0.00122 -0.00097 -0.00125 -0.00134 -0.00108 -0.00116 -0.00125 -0.00100 0.00070 0.00072 0.00077 0.00077 0.00079 0.00084 0.00088 0.00090 0.00095 0.00080 0.00083 0.00093 0.00093 0.00096 0.00106 0.00074 0.00077 0.00087 2.82079 1.87399 2.92545 2.94226 2.93696 2.88796 2.92526 2.07961 2.08199 2.89759 2.08266 2.08692 2.89633 2.08251 2.08703 2.93783 2.08441 2.08798 2.07608 2.07519 2.08105 2.91866 2.80321 2.08720 2.08353 2.08187 2.08687 2.08369 2.08257 2.08586 2.08628 2.08583 2.32904 2.03407 1.90662 1.90806 1.96083 1.92038 1.88292 1.90919 1.88152 2.01427 1.83939 1.84993 1.91132 1.94925 1.89318 2.02440 1.85079 1.83782 1.92218 1.93180 1.89029 2.01999 1.85779 1.83827 1.92983 1.93382 1.87638 1.96081 1.92329 1.96063 1.89466 1.85265 1.86756 1.91255 1.90771 1.89612 1.88110 1.93927 1.92692 1.79674 1.92672 1.91754 1.93881 1.94380 1.93582 1.87349 1.97956 1.97174 1.86362 1.86599 1.90258 1.87761 1.98132 1.96841 1.86165 1.86598 1.90207 1.93164 1.91770 1.93887 1.89430 1.87643 1.90381 3.14896 3.16620 3.12200 3.13978 -3.11642 1.09613 -1.04423 -2.98825 1.18402 -0.82104 -0.89847 -3.00939 1.26874 1.19791 -0.91301 -2.91806 -0.91614 1.22345 -3.05827 -3.05325 -0.91366 1.08781 1.18774 -2.95586 -0.95439 -0.85851 1.29343 -3.00075 1.24584 -2.88541 -0.89641 -2.97727 -0.82534 1.16367 -0.87720 1.18061 -2.99890 -2.97355 -0.91573 1.18794 1.26654 -2.95882 -0.85515 -2.16255 2.00553 -0.07506 -0.09109 -2.20619 1.99640 2.00633 -0.10878 -2.18937 -3.08820 -1.03397 1.14233 1.09345 -3.13550 -0.95920 -0.99631 1.05793 -3.04896 -3.12270 -1.06717 1.10713 1.04685 3.10239 -1.00650 -1.03179 1.02374 -3.08515 1.09614 -3.12488 -0.95761 -3.05560 -0.99344 1.17383 -1.05319 1.00897 -3.10694 -1.12635 0.96542 3.07369 -3.10811 -1.01635 1.09192 1.00327 3.09504 -1.07987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.008763 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125091e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 8 34 3 4 5 7 6 14 15 9 16 17 10 18 19 8 20 21 22 23 24 11 12 25 26 27 28 29 30 31 32 33 13 35 1.4926 0.9917 1.5481 1.557 1.5542 1.5283 1.548 1.1005 1.1017 1.5333 1.1021 1.1043 1.5327 1.102 1.1044 1.5546 1.103 1.1049 1.0986 1.0981 1.1012 1.5445 1.4834 1.1045 1.1026 1.1017 1.1043 1.1027 1.1021 1.1038 1.104 1.1038 1.2325 1.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 3 3 3 4 4 5 2 2 2 6 6 14 2 2 2 9 9 16 2 2 2 10 10 18 3 3 3 8 8 20 2 2 2 22 22 23 1 1 1 6 6 11 4 4 4 25 25 26 5 5 5 28 28 29 8 8 8 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 34 4 5 7 5 7 7 6 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 6 11 12 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.2403 109.3201 112.3469 110.0407 107.8814 109.3874 107.799 115.4071 105.3907 105.9905 109.5199 111.6813 108.4676 115.9869 106.0409 105.2991 110.134 110.6881 108.3045 115.7241 106.4431 105.3284 110.5753 110.8085 107.5059 112.3563 110.1923 112.3316 108.5484 106.1629 106.995 109.5805 109.3004 108.631 107.778 111.1254 110.4052 102.9556 110.3887 109.8689 111.0816 111.3628 110.9196 107.3481 113.4212 112.968 106.7714 106.9207 109.0081 107.587 113.5149 112.7729 106.6677 106.9204 108.9788 110.6738 109.8653 111.094 108.5402 107.5154 109.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 8 12 8 12 13 12 13 35 13 9 25 9 -1 -1 -2 180.4192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.404 178.8739 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 34 34 34 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 6 6 6 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 6 11 12 6 14 15 6 14 15 6 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 11 12 1 11 12 1 11 12 31 32 33 31 32 33 31 32 -178.5469 62.8157 -59.8234 -171.2256 67.8156 -47.0606 -51.4956 -172.4544 72.6694 68.6206 -52.3381 -167.2143 -52.4147 70.1736 -175.1527 -174.8579 -52.2696 62.404 68.1388 -169.2729 -54.5993 -49.1198 74.1735 -171.8667 71.4439 -165.2628 -51.303 -170.5271 -47.2338 66.726 -50.2493 67.6511 -171.8238 -170.3622 -52.4619 68.0632 72.5825 -169.5172 -48.9921 -123.7798 115.0393 -4.1536 -5.0865 -126.2673 114.5397 115.0866 -6.0942 -125.2871 -176.8201 -59.1248 65.5624 62.774 -179.5307 -54.8435 -56.9626 60.7327 -174.5801 -178.8528 -61.0744 63.4893 60.0518 177.8302 -57.606 -59.0509 58.7274 -176.7088 62.7644 -179.0835 -54.9108 -175.1171 -56.965 67.2076 -60.3938 57.7583 -178.0691 -64.5808 55.2669 176.0562 -178.135 -58.2873 62.5021 57.4411 177.2888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.140325 4.654717 5.569793 4.091216 6.273438 1.104489 5.137602 7.785823 6.180075 6.379136 3.739671 3.921878 2.492127 2.462994 5.561500 4.629895 6.133106 6.016452 5.087297 3.677683 4.362435 0.000000 4.548089 2.927793 3.378907 2.216042 4.355975 4.748387 2.901697 5.169835 1.102584 5.246837 6.669247 5.227930 5.587465 2.800694 3.744637 3.116900 2.578133 4.989583 4.453264 5.558818 5.107208 3.799233 2.155710 3.356146 1.771549 0.000000 4.674093 2.968435 2.772536 2.209802 4.320917 4.257252 3.687318 4.776448 1.101691 4.712036 6.306770 4.484211 4.615060 2.271339 2.641307 2.525598 3.117877 5.073415 4.710560 4.785443 4.932325 4.428411 3.252736 4.375921 1.772545 1.794624 0.000000 6.270634 3.531575 4.064286 4.104794 2.142765 4.228642 4.629039 5.775614 5.554329 1.104301 6.399605 6.558995 7.392365 5.126382 3.869597 3.634678 4.276189 2.483370 2.481499 4.018356 3.946899 4.824230 5.572903 4.659699 6.080168 6.216641 5.787742 0.000000 6.111698 2.936142 3.394675 2.926788 2.216667 4.142723 4.351062 5.642680 4.234512 1.102661 6.612588 6.088369 6.708980 4.319010 2.874475 2.130754 3.310898 3.121026 2.568555 4.014820 4.259571 4.847648 5.044274 4.528865 4.616673 5.090330 4.395281 1.770268 0.000000 5.145029 2.942775 2.785716 3.700941 2.207107 2.867662 4.249353 4.386218 4.873553 1.102061 5.098104 4.964193 5.717667 3.867996 2.415267 3.225228 4.309095 2.545592 3.118178 2.454502 2.984417 4.340691 5.026957 4.694327 5.562310 5.569446 4.793516 1.772687 1.794662 0.000000 2.794082 5.852730 4.761101 7.163417 6.400358 3.518806 5.713196 2.192653 7.312424 6.867081 1.103782 2.741724 3.611972 4.677167 5.416910 7.557732 7.909970 5.829932 7.356257 3.778639 3.727740 4.855504 5.832899 6.654290 8.400062 7.170897 6.870481 7.487568 7.635037 6.164206 0.000000 2.707845 5.003694 4.232586 6.488542 5.194559 2.782737 4.848290 2.182521 6.991038 5.724106 1.104030 3.445545 4.593833 4.495586 4.974404 6.865816 7.090782 4.431172 6.105110 3.075868 2.489172 3.880711 5.278915 5.630560 8.083259 6.913241 6.760020 6.173136 6.641870 5.126638 1.792255 0.000000 3.457354 5.442603 4.266392 6.765671 5.683185 2.835494 5.720993 2.197969 7.162347 5.793213 1.103776 2.783042 3.678799 4.545217 4.665651 6.918816 7.567664 5.149916 6.734597 2.581479 3.125471 4.961815 6.077218 6.632191 8.211689 7.281954 6.682268 6.322825 6.577992 4.931167 1.780448 1.798289 0.000000 0.991666 4.554655 3.792162 5.661963 5.561484 3.272286 3.978493 2.046178 5.528943 6.459396 2.700361 2.628450 3.524262 3.272201 4.722150 6.353745 6.289745 5.191691 6.306502 4.147707 3.478746 3.290718 3.729574 4.936908 6.600519 5.093478 5.270157 7.255078 7.075175 6.090321 2.588024 3.011929 3.721671 0.000000 4.514789 6.090407 4.629192 6.547297 7.171893 4.612489 6.566669 3.791773 5.976736 7.233413 4.564743 2.308712 1.076398 4.057815 4.589263 6.671074 7.594189 7.305734 8.109517 4.663674 5.637265 6.414942 6.230754 7.657146 6.759166 6.112075 5.006007 8.214428 7.393797 6.507487 4.499340 5.618948 4.580362 4.439447 0.000000 1.0490350 0.4732602 0.4244291 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7140 LenP2D= 23855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.39D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -560.950330402271 -561.034870616565 -0.084540214294 -561.241323075114 -0.206452458549 -561.253304350462 -0.011981275348 -561.256726530228 -0.003422179766 -561.257829934628 -0.001103404400 -561.257902763733 -0.000072829105 -561.257904769058 -0.000002005325 -561.257799803867 0.000104965191 -561.257800334662 -0.000000530795 -561.257800276293 0.000000058370 -561.257800387196 -0.000000110904 -561.257800391585 -0.000000004389 -561.257800393223 -0.000000001638 -561.257800393236 -0.000000000013 -561.257800393239 -0.000000000004 -561.257800393 16 5.586308638888e+02 -3.067380407979e+03 1.058375821353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73943532e+00 -7.06784915e-02 -2.82709782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008969913 0.018114250 -0.001761182 0.004668051 0.003700572 -0.003894675 -0.006307876 -0.004676301 0.016856187 0.014351023 -0.008717488 0.004556569 0.001396440 0.000116682 -0.017031043 -0.010084502 -0.010210457 -0.007122706 -0.006697271 0.023200158 -0.004122710 -0.001067845 -0.005799266 -0.010062408 0.001049504 0.007880990 0.011492797 0.003145722 -0.013443035 -0.002078948 -0.012186928 -0.003785206 -0.006713722 0.014954775 -0.002349602 -0.035034388 -0.009265057 -0.001950685 0.023251491 0.004625810 -0.005106334 -0.011164251 0.004205273 0.007916752 -0.003602633 -0.004733541 0.008252292 -0.003561939 -0.008645483 -0.001148228 -0.001035177 0.007709255 0.001098007 0.008766914 -0.006131228 0.000589332 0.006937047 0.002221677 0.005422516 0.000897026 -0.003466369 0.002327062 0.003748015 0.007208453 -0.006513955 0.005793302 0.004463028 -0.009122472 -0.003967418 0.005483548 -0.007077184 0.000577518 0.000768471 -0.002413754 -0.002612730 0.000459767 0.001567273 -0.001793473 -0.001497374 -0.001919943 0.001305657 -0.000579746 0.003452027 -0.000635626 0.002368179 0.000274274 0.001166501 -0.003275559 -0.000322439 0.000725204 -0.000851275 0.002759260 0.003320573 0.005793687 0.000195238 -0.002847904 -0.000744354 -0.004261079 0.000846305 -0.005385591 0.004061753 0.001482566 -0.012922579 -0.002111007 0.027319258 0.035034388 0.008308212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -561.272139244042 -561.272148106620 -0.000008862579 -561.272148105831 0.000000000790 -561.272148155166 -0.000000049336 -561.272148164430 -0.000000009264 -561.272148167130 -0.000000002699 -561.272148167240 -0.000000000111 -561.272148167244 -0.000000000003 -561.272148167 8 5.582287144647e+02 -3.039476544368e+03 1.044701124805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 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 V V -18.888630 -14.264867 -10.113332 -10.098136 -10.096947 -10.089262 -10.076718 -10.048215 -10.036464 -10.032939 -10.026469 -10.023616 -10.004813 -1.063582 -1.055393 -0.874647 -0.857363 -0.840956 -0.821121 -0.785746 -0.773623 -0.739463 -0.724498 -0.687041 -0.670046 -0.621851 -0.617571 -0.602800 -0.592067 -0.570434 -0.561339 -0.548727 -0.532128 -0.525281 -0.512448 -0.504101 -0.503203 -0.494112 -0.485630 -0.478823 -0.471292 -0.467175 -0.463796 -0.461716 -0.460351 -0.450444 -0.438972 -0.419247 -0.369496 -0.357004 -0.348763 -0.129502 -0.114227 -0.109802 -0.078903 -0.074212 -0.068430 -0.067055 -0.059052 -0.056522 -0.053915 -0.037472 -0.033848 -0.018407 -0.014944 -0.004109 0.000201 0.009766 0.011524 0.019705 0.024079 0.029177 0.030377 0.038957 0.042536 0.048386 0.054929 0.061433 0.071102 0.074959 0.076216 0.083879 0.090279 0.095039 0.102881 0.113237 0.119491 0.130557 0.142134 0.154339 0.159623 0.163276 0.168065 0.175341 0.180000 0.185484 0.201542 0.205261 0.212442 0.230673 0.233775 0.242364 0.254023 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85946 0.94148 0.93250 1.14527 0.95375 1.33466 0.41092 0.23063 0.53809 1.15952 0.83077 0.83123 0.79472 0.98931 0.98938 0.98844 0.19094 0.17091 0.17389 1.17437 0.81408 0.73478 0.66545 0.74509 0.97122 0.89828 -0.00219 0.19813 0.12452 1.17440 0.81409 0.73824 0.62623 0.81576 0.96383 0.82499 0.11229 0.16958 0.05182 1.17440 0.81412 0.73881 0.62359 0.95051 0.85577 0.80012 0.18618 0.05005 0.10127 1.17426 0.81410 0.72293 0.66092 0.85210 0.92541 0.89553 0.06864 0.20005 0.12563 1.17428 0.81418 0.73771 0.71345 0.98905 0.73329 0.95312 0.19788 0.05390 0.19869 1.17451 0.81387 0.74649 0.51740 0.88889 0.73265 0.88106 0.06510 0.00724 0.07079 1.17418 0.81438 0.72190 0.71182 0.94622 0.92022 0.86536 0.22295 0.18167 0.13612 1.17418 0.81437 0.72207 0.71134 0.94370 0.84479 0.94344 0.20979 0.09819 0.22820 1.17423 0.81427 0.72590 0.70995 0.89016 0.93995 0.88828 0.15535 0.23742 0.15866 1.17452 0.81389 0.75763 0.25270 0.81977 0.81067 0.92304 0.13324 0.19033 -0.08163 1.17458 0.81401 0.74741 0.59475 0.80903 0.76654 0.95873 0.22074 0.21934 0.17139 0.50924 0.19840 0.51431 0.21751 0.51340 0.23030 0.51218 0.23554 0.51338 0.23136 0.51193 0.23100 0.51068 0.23312 0.51043 0.27264 0.50384 0.19479 0.50873 0.23184 0.50924 0.24381 0.50276 0.23138 0.50880 0.25432 0.50987 0.23577 0.50270 0.22882 0.50932 0.25553 0.51053 0.23814 0.50705 0.25138 0.50709 0.25776 0.50595 0.25754 0.47956 0.14882 0.49435 0.20405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.479120 -0.119099 -0.323728 -0.291229 -0.294818 -0.439576 -0.565551 0.102008 -0.694821 -0.690066 -0.694179 0.205829 -0.476513 0.292366 0.268180 0.256307 0.252276 0.255265 0.257063 0.256203 0.216930 0.301371 0.259429 0.246957 0.265858 0.236877 0.254359 0.268477 0.235155 0.251324 0.241575 0.235153 0.236506 0.371627 0.301603 1.00000 1.93264893e+00 -1.08827389e-01 -2.04170627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9123 -0.2766 -0.5189 4.9474 -46.4970 -69.5710 -65.3783 -4.2447 -1.6363 2.3246 13.9851 -9.0889 -4.8962 -4.2447 -1.6363 2.3246 -4.8691 -10.9920 24.7053 -6.7305 4.9056 10.2845 -13.1601 -10.5573 -5.0821 6.8407 -2144.1007 -599.0580 -748.8992 100.7954 -8.6831 90.0565 -55.4244 -69.1895 -66.1134 -449.6026 -408.8523 -252.5230 -21.0260 -4.7507 48.5827 0 -561.2721482 5.877E-9 1.909E-5 10.3975973,-6.7573919,-3.6402055,-3.155834,-1.2165774,1.7282754 C01 [X(C11H22N1O1)] 1.6054738 -0.290196 -0.1302494 @ -0.000021736 0.000019535 0.000003978 0.000029263 0.000015389 0.000009520 -0.000023056 -0.000026079 -0.000042197 -0.000036244 0.000004170 -0.000006273 -0.000016138 -0.000013205 0.000029087 0.000036345 0.000051090 -0.000006393 0.000043886 -0.000063745 0.000039677 -0.000045154 -0.000041582 -0.000005869 -0.000007139 0.000009940 -0.000012825 -0.000002735 0.000026945 0.000006577 0.000039116 0.000022920 0.000007662 -0.000018118 0.000010447 0.000027572 -0.000002030 0.000009803 -0.000036647 -0.000017226 0.000011540 0.000005897 -0.000011825 -0.000009734 -0.000001181 0.000009246 -0.000007230 0.000017955 0.000015453 0.000005681 -0.000002776 0.000015525 -0.000002437 -0.000013609 0.000013831 -0.000008862 0.000008708 -0.000001064 -0.000015114 0.000007162 -0.000008120 0.000000651 0.000013589 -0.000005908 0.000011540 -0.000012627 0.000014600 0.000012578 0.000022945 0.000004487 0.000013882 0.000006252 -0.000006669 -0.000036204 0.000016153 0.000002145 -0.000019099 0.000005457 -0.000000320 0.000001379 -0.000000193 -0.000006472 -0.000002932 -0.000018177 -0.000005712 -0.000010718 -0.000021746 0.000013383 -0.000013039 -0.000007977 -0.000002561 0.000009061 -0.000015761 -0.000008298 0.000011390 0.000002727 0.000001943 0.000016216 -0.000003434 0.000000811 0.000009949 0.000003543 0.000006492 -0.000004124 -0.000026776 162.12379999999996 AuxInfo=1/0/N:13,9,10,11,7,12,4,5,6,3,8,2,1/E:(2,3)(7,8)/CRV:1.2,6.2,12.4/rA:35ON4CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s4;s5;s8;s8;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216052 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 1 1 AuxInfo=1/0/N:13,9,10,11,7,12,4,5,6,3,8,2,1/E:(2,3)(7,8)/CRV:1.2,6.2,12.4/rA:35ON4CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s4;s5;s8;s8;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12920.inp" -scrdir="/scratch/" chk=000216052-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 000216052 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000093 0.108961 0.029215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.601433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.2745731906 174 400 174 51 51 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,9,10,11,7,12,4,5,6,3,8,2,1/E:(2,3)(7,8)/CRV:1.2,6.2,12.4/rA:35ON4CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s4;s5;s8;s8;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618541 0.000000 2.898290 1.548069 0.000000 4.819723 1.557007 2.532922 0.000000 4.575342 1.554161 2.577106 2.515094 0.000000 2.384345 2.617101 1.548011 3.951412 3.062093 0.000000 3.148827 1.528299 2.520665 2.517893 2.490628 3.168348 0.000000 1.492619 3.757365 2.577554 4.997834 4.488272 1.554587 3.864402 0.000000 4.871312 2.620608 3.015113 1.533342 3.933334 4.529605 3.159909 5.189267 0.000000 5.477307 2.613876 3.041987 3.174345 1.532689 3.439419 3.899414 4.989110 4.551887 0.000000 2.493969 5.006225 3.941698 6.374733 5.411376 2.555330 5.022219 1.544543 6.699818 5.809921 0.000000 2.435875 4.419586 2.981080 5.324652 5.364198 2.509453 4.737354 1.483414 5.174000 5.653443 2.494455 0.000000 3.508391 5.242219 3.766511 5.885122 6.280541 3.596858 5.662436 2.715756 5.484393 6.434493 3.569080 1.232488 0.000000 2.540457 2.124096 1.100458 2.766692 3.482202 2.178475 2.629340 2.541126 2.668187 4.087234 4.069529 2.619647 3.254788 0.000000 3.884966 2.133078 1.101733 2.600324 2.871701 2.206881 3.433801 3.293525 3.076971 2.790882 4.574372 3.355533 3.883987 1.786878 0.000000 5.479392 2.141777 2.800170 1.102095 2.619525 4.173745 3.436899 5.377445 2.174656 2.700672 6.698468 5.598816 6.074354 3.251616 2.431258 0.000000 5.452055 2.133352 3.455752 1.104329 2.696490 4.735671 2.642577 5.802601 2.183371 3.551148 7.114817 6.278366 6.904836 3.702251 3.633760 1.788475 0.000000 4.222438 2.144630 2.892622 3.440533 1.102008 2.826136 2.567115 4.159199 4.736911 2.179619 4.832899 5.276285 6.329986 3.784069 3.418709 3.673799 3.593674 0.000000 5.346332 2.131338 3.483066 2.599720 1.104404 4.106969 2.716316 5.459931 4.086861 2.184377 6.398864 6.343362 7.239678 4.244664 3.764859 2.780445 2.311136 1.779417 0.000000 3.355388 3.312952 2.188990 4.510931 3.431393 1.103000 4.134636 2.173538 5.168223 3.319282 2.753902 2.804425 3.732291 2.948121 2.338354 4.472461 5.344037 3.239953 4.534115 0.000000 2.557895 2.660215 2.217437 4.181255 2.726464 1.104929 2.904722 2.143343 4.983740 3.364059 2.723373 3.426005 4.591574 2.907878 2.990269 4.494970 4.749094 2.124019 3.693203 1.774801 0.000000 2.452858 2.160535 2.674222 3.471319 2.822821 2.742559 1.098578 3.241184 4.086666 4.182313 4.184321 4.360839 5.426278 2.831238 3.720738 4.274270 3.689991 2.463667 3.254960 3.766191 2.251130 0.000000 3.074062 2.156615 2.812091 2.678685 3.446663 3.643747 1.098129 4.009061 2.740975 4.743290 5.301608 4.634186 5.414151 2.469113 3.705381 3.719053 2.878845 3.631069 3.645316 4.665831 3.618986 1.774668 0.000000 4.144765 2.150302 3.466926 2.801144 2.607513 4.097663 1.101245 4.893567 3.627317 4.113088 5.942539 5.828804 6.760186 3.673719 4.259124 3.707353 2.468482 2.699470 2.378499 4.988454 3.656953 1.814295 1.806072 0.000000 5.968286 3.534582 4.032793 2.140326 4.654717 5.569793 4.091216 6.273437 1.104489 5.137602 7.785823 6.180075 6.379135 3.739671 3.921878 2.492127 2.462994 5.561500 4.629895 6.133106 6.016452 5.087297 3.677684 4.362434 0.000000 4.548089 2.927793 3.378908 2.216043 4.355976 4.748388 2.901697 5.169836 1.102584 5.246838 6.669248 5.227931 5.587466 2.800695 3.744637 3.116901 2.578133 4.989584 4.453264 5.558819 5.107208 3.799234 2.155711 3.356146 1.771549 0.000000 4.674093 2.968435 2.772537 2.209802 4.320918 4.257252 3.687318 4.776448 1.101691 4.712036 6.306771 4.484212 4.615061 2.271340 2.641307 2.525599 3.117877 5.073416 4.710560 4.785444 4.932325 4.428411 3.252736 4.375921 1.772545 1.794624 0.000000 6.270634 3.531576 4.064286 4.104793 2.142764 4.228642 4.629039 5.775614 5.554330 1.104301 6.399605 6.558995 7.392364 5.126381 3.869597 3.634678 4.276189 2.483370 2.481500 4.018356 3.946899 4.824230 5.572903 4.659700 6.080168 6.216641 5.787743 0.000000 6.111698 2.936143 3.394676 2.926788 2.216667 4.142723 4.351062 5.642680 4.234513 1.102662 6.612588 6.088370 6.708980 4.319010 2.874475 2.130754 3.310898 3.121026 2.568556 4.014821 4.259571 4.847648 5.044274 4.528866 4.616673 5.090330 4.395282 1.770267 0.000000 5.145029 2.942774 2.785716 3.700941 2.207106 2.867662 4.249353 4.386218 4.873553 1.102060 5.098104 4.964194 5.717667 3.867996 2.415268 3.225228 4.309095 2.545592 3.118178 2.454503 2.984417 4.340690 5.026956 4.694327 5.562309 5.569447 4.793517 1.772687 1.794662 0.000000 2.794083 5.852730 4.761102 7.163417 6.400358 3.518806 5.713197 2.192653 7.312425 6.867081 1.103782 2.741724 3.611973 4.677167 5.416910 7.557732 7.909970 5.829932 7.356258 3.778639 3.727741 4.855505 5.832899 6.654290 8.400062 7.170898 6.870481 7.487569 7.635037 6.164207 0.000000 2.707845 5.003694 4.232586 6.488542 5.194560 2.782737 4.848291 2.182522 6.991038 5.724106 1.104031 3.445545 4.593833 4.495586 4.974404 6.865816 7.090782 4.431172 6.105110 3.075868 2.489172 3.880711 5.278915 5.630561 8.083259 6.913241 6.760020 6.173137 6.641870 5.126638 1.792254 0.000000 3.457354 5.442603 4.266392 6.765670 5.683185 2.835493 5.720993 2.197969 7.162348 5.793213 1.103775 2.783042 3.678798 4.545217 4.665651 6.918815 7.567664 5.149916 6.734597 2.581479 3.125471 4.961815 6.077218 6.632191 8.211689 7.281954 6.682269 6.322825 6.577992 4.931168 1.780448 1.798289 0.000000 0.991667 4.554656 3.792163 5.661963 5.561484 3.272286 3.978493 2.046178 5.528944 6.459396 2.700361 2.628451 3.524262 3.272202 4.722150 6.353745 6.289745 5.191691 6.306502 4.147707 3.478746 3.290719 3.729574 4.936908 6.600520 5.093479 5.270158 7.255078 7.075176 6.090322 2.588025 3.011929 3.721671 0.000000 4.514789 6.090407 4.629192 6.547297 7.171893 4.612489 6.566670 3.791773 5.976737 7.233413 4.564742 2.308712 1.076399 4.057815 4.589263 6.671074 7.594189 7.305734 8.109518 4.663674 5.637265 6.414942 6.230754 7.657146 6.759166 6.112076 5.006008 8.214428 7.393797 6.507487 4.499340 5.618949 4.580362 4.439448 0.000000 C11H22NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,9,10,11,7,12,4,5,6,3,8,2,1/E:(2,3)(7,8)/CRV:1.2,6.2,12.4/rA:35ON4CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s4;s5;s8;s8;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0490350 0.4732602 0.4244291 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= 7503 NPrTT= 36924 LenC2= 7140 LenP2D= 23855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.39D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -560.970630901424 -561.044697937297 -0.074067035872 -561.252084363860 -0.207386426563 -561.265708382563 -0.013624018703 -561.269949298339 -0.004240915776 -561.272005908832 -0.002056610493 -561.272097478780 -0.000091569948 -561.272100693609 -0.000003214828 -561.272214929168 -0.000114235560 -561.272215304234 -0.000000375066 -561.272215273256 0.000000030978 -561.272215325071 -0.000000051815 -561.272215333015 -0.000000007944 -561.272215333742 -0.000000000727 -561.272215333772 -0.000000000030 -561.272215333782 -0.000000000010 -561.272215334 16 5.582283467752e+02 -3.039476132254e+03 1.044700996955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597626. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.27D+02 3.74D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 2.52D+01 8.37D-01. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 8.80D-02 5.40D-02. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 2.15D-05 6.63D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 1.56D-09 3.70D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 4.14D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.457 5.472 125.661 -4.819 -7.825 112.701 185.866 16.781 207.769 -15.234 -27.232 198.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2000.600S 2017-11-23T02:45:25.000+01:00 -18.88863 -14.26488 -10.11333 -10.09815 -10.09696 -10.08927 -10.07672 -10.04822 -10.03648 -10.03295 -10.02646 -10.02361 -10.00481 -1.06359 -1.05539 -0.87465 -0.85738 -0.84096 -0.82112 -0.78574 -0.77362 -0.73946 -0.72450 -0.68704 -0.67005 -0.62185 -0.61758 -0.60280 -0.59208 -0.57043 -0.56135 -0.54873 -0.53213 -0.52528 -0.51245 -0.50410 -0.50320 -0.49412 -0.48563 -0.47882 -0.47129 -0.46717 -0.46380 -0.46172 -0.46035 -0.45045 -0.43897 -0.41924 -0.36949 -0.35700 -0.34876 -0.12950 -0.11422 -0.10982 -0.07890 -0.07422 -0.06843 -0.06706 -0.05906 -0.05653 -0.05391 -0.03749 -0.03385 -0.01841 -0.01495 -0.00411 0.00020 0.00975 0.01152 0.01970 0.02408 0.02918 0.03037 0.03895 0.04253 0.04839 0.05493 0.06144 0.07110 0.07496 0.07621 0.08387 0.09028 0.09504 0.10288 0.11324 0.11949 0.13055 0.14212 0.15433 0.15962 0.16327 0.16808 0.17534 0.17999 0.18547 0.20153 0.20526 0.21243 0.23065 0.23378 0.24237 0.25401 0.26002 0.27234 0.29079 0.29238 0.30592 0.32545 0.33591 0.34983 0.36006 0.39371 0.39896 0.41477 0.44830 0.46264 0.49008 0.51503 0.54444 0.58584 0.61238 0.64801 0.66220 0.70088 0.71290 0.74389 0.74597 0.76422 0.76913 0.78573 0.79563 0.82770 0.84811 0.85245 0.87072 0.88426 0.89833 0.92080 0.93141 0.94278 0.96082 0.97108 0.98075 0.99502 0.99828 1.03482 1.05509 1.07726 1.09016 1.09921 1.10696 1.12406 1.16886 1.19356 1.21207 1.24693 1.25135 1.31411 1.45408 1.57757 22.26260 22.32492 22.40636 22.42897 22.44424 22.47568 22.49181 22.49493 22.52129 22.54761 22.65099 31.31950 41.39375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.479112 -0.119098 -0.324020 -0.291329 -0.295322 -0.439430 -0.565452 0.101891 -0.694645 -0.689875 -0.694032 0.205883 -0.476537 0.292402 0.268266 0.256333 0.252282 0.255397 0.257150 0.256207 0.216965 0.301374 0.259407 0.246948 0.265836 0.236838 0.254337 0.268479 0.235162 0.251316 0.241551 0.235123 0.236485 0.371625 0.301596 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.107487 -0.119098 0.236647 0.217286 0.217225 0.033742 0.242277 0.101891 0.062366 0.065082 0.019128 0.205883 -0.174941 1.00000 -1.63250254e+00 -1.14553425e-01 4.39381604e-02 1.31457418e+02 5.47179624e+00 1.25660824e+02 -4.81864834e+00 -7.82477941e+00 1.12700952e+02 -12.5603 -7.6847 -0.0002 0.0003 0.0004 12.9437 31.2703 61.6528 71.7063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4165 61.5003 71.5875 84.0103 112.9893 143.4560 170.4551 180.2198 197.3031 215.1524 228.7669 231.0864 245.6659 275.1253 321.1828 330.0343 352.6853 368.4771 376.4121 394.2617 415.2541 443.7691 461.9226 523.5191 540.2250 578.7352 668.9964 671.1606 689.9959 698.0238 768.9234 795.5620 805.9502 844.6194 854.7449 905.8210 923.8648 959.3022 1000.2512 1021.4896 1027.0316 1053.3081 1071.6149 1085.1686 1090.3122 1114.2880 1128.2917 1145.8130 1163.6801 1182.0776 1205.7106 1262.2141 1289.3414 1297.0196 1303.1821 1324.2169 1335.7634 1361.3685 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