Gaussian 09 GINC-KIMIK2107 CBGUSER 000118552 EM64L-G09RevD.01 28-Aug-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 176.12719999999996 0 1 AuxInfo=1/0/N:8,14,5,3,4,13,10,12,11,7,6,9,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s2s7;s7;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s10;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6113.inp" -scrdir="/scratch/" chk=000118552.chk nprocshared=8 mem=21GB #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 000118552 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 11 12 13 14 14 14 6 9 30 4 5 15 16 6 17 18 8 19 20 7 9 10 21 22 23 12 13 24 12 13 14 25 26 27 28 29 1.2289 1.363 0.97 1.5297 1.5282 1.0971 1.0972 1.5212 1.0959 1.0959 1.5203 1.0962 1.0961 1.4927 1.3765 1.3774 1.0945 1.0948 1.0947 1.3947 1.3948 1.085 1.3948 1.395 1.4914 1.0874 1.0868 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 8 8 19 1 1 4 6 6 9 5 5 5 21 21 22 2 2 7 7 7 13 12 12 13 9 9 11 10 10 11 11 11 11 27 27 28 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 30 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 4 7 7 9 10 10 21 22 23 22 23 23 7 12 12 13 24 24 13 14 14 11 25 25 11 26 26 27 28 29 28 29 29 110.6503 111.3327 109.6082 109.7144 110.0327 109.3946 106.6446 112.2213 108.2157 110.1355 109.5819 107.8757 108.7597 111.5116 109.8727 109.8499 109.0561 109.2223 107.2256 122.068 119.2357 118.6962 119.5731 117.7901 122.6368 110.2685 110.9836 111.0171 108.0788 108.0748 108.3115 122.1591 119.1481 118.6928 118.6695 122.9254 118.3948 119.9982 120.0176 119.9841 120.0037 119.7006 120.2956 119.999 119.323 120.6778 110.0667 111.1112 111.1912 108.7188 108.6765 106.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 30 30 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 1 1 4 4 6 6 10 10 6 6 9 9 2 2 7 7 7 7 24 24 13 13 14 14 12 12 14 14 12 12 12 13 13 13 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 12 6 17 18 6 17 18 6 17 18 8 19 20 8 19 20 8 19 20 1 7 1 7 1 7 21 22 23 21 22 23 21 22 23 9 10 9 10 2 12 2 12 13 24 13 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 27 28 29 27 28 29 -6.7547 173.2064 -178.4691 60.4944 -58.2737 59.5577 -61.4788 179.7531 -57.228 -178.2645 62.9674 178.4518 57.4125 -60.3147 -59.8213 179.1394 61.4121 57.0242 -64.0151 178.2576 29.3497 -150.5801 149.5966 -30.3332 -92.1491 87.9211 179.8859 60.1542 -60.3657 -58.5997 -178.3314 61.1487 58.2879 -61.4439 178.0363 -29.9332 150.0702 149.9987 -29.9979 -0.0271 -179.9883 179.9694 0.0082 179.9894 -1.1983 -0.0071 178.8051 -179.964 -0.0793 -0.0016 179.8831 -0.0005 179.8495 -178.8672 0.9829 -0.0057 -179.8897 -179.9871 0.129 0.0068 -179.8412 179.9881 0.1402 -88.9982 31.4847 150.5198 91.0204 -148.4966 -29.4616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6106 LenP2D= 20308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00168 0.00324 0.00382 0.00456 0.01203 0.01778 0.01943 0.02096 0.02160 0.02195 0.02266 0.02284 0.02455 0.02735 0.03231 0.03558 0.03617 0.03899 0.04831 0.04890 0.05276 0.05549 0.05622 0.07008 0.07168 0.08297 0.08363 0.09630 0.11230 0.12190 0.12218 0.12605 0.15035 0.15763 0.15906 0.16000 0.16007 0.16020 0.16024 0.16091 0.16344 0.18282 0.20713 0.21635 0.21891 0.22103 0.22369 0.22861 0.23536 0.23998 0.25661 0.26878 0.29369 0.29604 0.30438 0.30460 0.33366 0.33584 0.33953 0.34042 0.34056 0.34089 0.34121 0.34178 0.34259 0.34271 0.34291 0.34354 0.34608 0.35048 0.35199 0.35342 0.35552 0.37114 0.40362 0.43135 0.43258 0.46048 0.47484 0.48708 0.60865 0.81508 0.88924 RFO step: Lambda=-1.11046831D-09. 1 2 0.00035819 0.00000021 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.44693 2.59589 1.96253 2.91157 2.91946 2.09150 2.09073 2.88076 2.09707 2.09852 2.91747 2.09709 2.09730 2.77718 2.72845 2.69881 2.08889 2.09044 2.09032 2.68105 2.64312 2.06938 2.65865 2.70584 2.86589 2.06815 2.07087 2.09030 2.08345 2.09116 1.86025 1.95908 1.90950 1.90960 1.91764 1.91903 1.84553 1.99009 1.92028 1.91848 1.89774 1.89025 1.84079 1.96370 1.91001 1.91204 1.91021 1.90950 1.85522 2.08336 2.08985 2.10997 2.08016 2.14596 2.05707 1.94638 1.93619 1.93678 1.88217 1.88228 1.87732 2.11956 2.06452 2.09910 2.11769 2.08268 2.08282 2.07808 2.11112 2.09398 2.11023 2.05652 2.11644 2.10421 2.09592 2.08306 1.93778 1.95083 1.93627 1.88576 1.86643 1.88354 -0.00128 3.13937 -3.11202 1.03389 -0.98586 1.03765 -1.09963 -3.11939 -0.97665 -3.11394 1.14950 -3.13412 1.02154 -1.00605 -1.00522 -3.13275 1.12284 1.01906 -1.10847 -3.13606 0.04191 -3.10387 2.19149 -0.95430 -2.09974 1.03766 3.13930 1.04091 -1.04497 -1.01647 -3.11485 1.08245 1.00979 -1.08859 3.10871 0.00000 -3.14133 -3.13738 0.00447 0.00144 -3.13919 -3.14040 0.00215 3.13921 -0.00196 -0.00212 3.13989 3.14149 -0.00041 -0.00104 3.14025 0.00095 -3.14026 -3.14106 0.00092 -0.00018 -3.14146 -3.13909 0.00282 0.00024 3.14145 3.13917 -0.00280 -2.15716 -0.05009 2.05310 0.98715 3.09422 -1.08578 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 0.00001 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00006 -0.00003 0.00003 0.00005 0.00001 0.00003 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00011 0.00010 -0.00001 -0.00001 -0.00011 -0.00011 -0.00133 -0.00130 -0.00135 -0.00123 -0.00120 -0.00126 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00004 -0.00005 -0.00004 -0.00006 -0.00005 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00003 0.00006 0.00002 0.00005 -0.00003 0.00000 -0.00006 -0.00003 0.00002 -0.00001 0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00012 -0.00008 -0.00012 -0.00009 -0.00013 -0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00000 0.00006 -0.00004 0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00004 0.00002 0.00014 0.00012 -0.00001 -0.00006 -0.00011 -0.00016 -0.00138 -0.00131 -0.00136 -0.00128 -0.00121 -0.00125 2.44693 2.59589 1.96249 2.91157 2.91945 2.09150 2.09073 2.88077 2.09707 2.09852 2.91747 2.09709 2.09730 2.77718 2.72847 2.69879 2.08889 2.09044 2.09032 2.68103 2.64314 2.06938 2.65867 2.70582 2.86589 2.06815 2.07087 2.09029 2.08346 2.09117 1.86026 1.95908 1.90950 1.90960 1.91764 1.91902 1.84552 1.99010 1.92026 1.91849 1.89775 1.89024 1.84078 1.96370 1.91002 1.91205 1.91021 1.90949 1.85521 2.08337 2.08985 2.10996 2.08016 2.14596 2.05707 1.94638 1.93620 1.93678 1.88217 1.88228 1.87732 2.11955 2.06453 2.09910 2.11769 2.08269 2.08280 2.07807 2.11110 2.09400 2.11023 2.05653 2.11642 2.10421 2.09590 2.08308 1.93781 1.95084 1.93624 1.88580 1.86641 1.88352 -0.00124 3.13937 -3.11206 1.03385 -0.98590 1.03760 -1.09968 -3.11943 -0.97669 -3.11398 1.14946 -3.13406 1.02160 -1.00600 -1.00516 -3.13269 1.12290 1.01912 -1.10841 -3.13601 0.04180 -3.10395 2.19137 -0.95438 -2.09987 1.03757 3.13939 1.04100 -1.04488 -1.01638 -3.11476 1.08254 1.00988 -1.08851 3.10880 0.00000 -3.14127 -3.13742 0.00449 0.00144 -3.13914 -3.14046 0.00215 3.13919 -0.00198 -0.00209 3.13993 3.14150 -0.00038 -0.00107 3.14024 0.00093 -3.14024 -3.14109 0.00093 -0.00014 -3.14144 -3.13895 0.00294 0.00023 3.14139 3.13906 -0.00296 -2.15853 -0.05140 2.05174 0.98587 3.09301 -1.08703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002209 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.966594e-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 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 11 12 13 14 14 14 6 9 30 4 5 15 16 6 17 18 8 19 20 7 9 10 21 22 23 12 13 24 12 13 14 25 26 27 28 29 1.2949 1.3737 1.0385 1.5407 1.5449 1.1068 1.1064 1.5244 1.1097 1.1105 1.5439 1.1097 1.1098 1.4696 1.4438 1.4282 1.1054 1.1062 1.1062 1.4188 1.3987 1.0951 1.4069 1.4319 1.5166 1.0944 1.0959 1.1061 1.1025 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 8 8 19 1 1 4 6 6 9 5 5 5 21 21 22 2 2 7 7 7 13 12 12 13 9 9 11 10 10 11 11 11 11 27 27 28 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 30 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 4 7 7 9 10 10 21 22 23 22 23 23 7 12 12 13 24 24 13 14 14 11 25 25 11 26 26 27 28 29 28 29 29 106.5844 112.2472 109.4065 109.4121 109.8725 109.9521 105.7409 114.024 110.0237 109.9208 108.7324 108.3031 105.4694 112.512 109.4357 109.5519 109.4468 109.4061 106.296 119.3675 119.7395 120.8926 119.1842 122.9545 117.8614 111.5191 110.9356 110.9695 107.8405 107.8466 107.5624 121.4419 118.2885 120.2696 121.3345 119.3286 119.337 119.065 120.9585 119.9762 120.9071 117.8297 121.2633 120.5624 120.0874 119.3503 111.0268 111.7744 110.9402 108.0463 106.9383 107.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 30 30 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 1 1 4 4 6 6 10 10 6 6 9 9 2 2 7 7 7 7 24 24 13 13 14 14 12 12 14 14 12 12 12 13 13 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 7 12 6 17 18 6 17 18 6 17 18 8 19 20 8 19 20 8 19 20 1 7 1 7 1 7 21 22 23 21 22 23 21 22 23 9 10 9 10 2 12 2 12 13 24 13 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 27 28 29 27 28 -0.0734 179.8725 -178.3054 59.2374 -56.4859 59.4527 -63.0044 -178.7277 -55.9582 -178.4154 65.8614 -179.5716 58.5299 -57.6427 -57.5948 -179.4932 64.3342 58.388 -63.5105 -179.6831 2.4014 -177.8388 125.5631 -54.6772 -120.3061 59.4536 179.8684 59.6399 -59.8724 -58.2394 -178.4679 62.0198 57.8569 -62.3716 178.1161 0.0 -179.985 -179.7588 0.2562 0.0824 -179.8624 -179.9318 0.1233 179.8638 -0.1124 -0.1214 179.9024 179.9938 -0.0233 -0.0596 179.9232 0.0545 -179.9236 -179.9693 0.0526 -0.0104 -179.9926 -179.8564 0.1613 0.0136 179.9919 179.8612 -0.1606 -123.5959 -2.8698 117.634 56.5594 177.2855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,13,10,12,11,7,6,9,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s2s7;s7;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s10;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639328 0.000000 2.844906 4.939148 0.000000 2.410245 4.261970 1.529703 0.000000 4.332956 6.402211 1.528222 2.525135 0.000000 1.228866 2.842409 2.532636 1.521233 3.885631 0.000000 2.351603 2.397943 3.857781 2.592867 5.074584 1.492697 0.000000 5.231007 7.324096 2.520068 3.878319 1.520316 5.052023 6.345120 0.000000 2.836096 1.363047 4.837752 3.795453 6.172604 2.480155 1.376536 7.314155 0.000000 3.518559 3.667069 4.426262 2.942657 5.340075 2.458179 1.377418 6.765515 2.416045 0.000000 4.971137 3.653543 6.490332 5.142289 7.544620 4.245714 2.753134 8.888019 2.415890 2.416042 0.000000 4.208300 2.378056 6.095404 4.934085 7.337678 3.755453 2.384057 8.548121 1.394747 2.789755 1.394831 0.000000 4.695439 4.152679 5.774328 4.312732 6.652673 3.741040 2.384608 8.083758 2.789734 1.394842 1.394977 2.416023 0.000000 6.436851 4.878013 7.950577 6.592077 8.951888 5.737051 4.244488 10.310722 3.781809 3.781693 1.491354 2.500197 2.499901 0.000000 2.975358 4.629707 1.097079 2.161005 2.165108 2.773630 3.968501 2.766998 4.709212 4.713906 6.503691 5.964509 5.968294 7.937916 0.000000 2.625964 5.043562 1.097181 2.162436 2.157050 2.757093 4.231960 2.735126 5.124053 4.943753 6.970008 6.460906 6.318949 8.457288 1.759815 0.000000 3.234455 4.527524 2.142200 1.095889 2.747107 2.152346 2.689649 4.161385 3.876246 2.728588 4.856710 4.822814 3.959808 6.227084 2.478681 3.054198 0.000000 2.924723 4.957955 2.166806 1.095865 2.758700 2.130373 3.054572 4.165326 4.368601 3.082274 5.448865 5.417448 4.445808 6.859174 3.070729 2.518816 1.781668 0.000000 4.640769 6.885849 2.162452 2.747617 1.096248 4.160859 5.322892 2.145092 6.539507 5.413584 7.753229 7.669078 6.734813 9.146425 3.071404 2.515988 3.077193 2.526057 0.000000 4.858485 6.603264 2.162076 2.770304 1.096132 4.191831 5.142637 2.147134 6.242286 5.239294 7.368988 7.282002 6.443039 8.701828 2.507903 3.065326 2.538287 3.105412 1.764924 0.000000 6.245866 8.335711 3.470722 4.678341 2.159192 5.974549 7.206920 1.094481 8.241568 7.483397 9.663385 9.426963 8.771945 11.052618 3.767606 3.742156 4.833369 4.834417 2.472856 2.473339 0.000000 5.346590 7.168212 2.781035 4.206745 2.168385 5.221983 6.460884 1.094759 7.279731 7.002798 8.947562 8.506152 8.270474 10.351127 2.576990 3.089117 4.382655 4.733137 3.064303 2.504441 1.772017 0.000000 5.150600 7.432710 2.783209 4.192127 2.168795 5.198153 6.606622 1.094748 7.538626 7.134484 9.268271 8.842285 8.500441 10.729388 3.133528 2.544832 4.716777 4.372494 2.500576 3.065950 1.771964 1.774840 0.000000 3.834029 4.563212 4.153162 2.634486 4.814659 2.694560 2.167762 6.306612 3.409661 1.085007 3.388122 3.874339 2.135934 4.634820 4.643178 4.713100 2.379981 2.473365 4.722192 4.690867 6.917688 6.681095 6.702332 0.000000 4.895549 2.609045 6.940270 5.885998 8.238827 4.629671 3.370834 9.373294 2.151927 3.877180 2.158332 1.087437 3.403508 2.712464 6.703926 7.256040 5.797792 6.424726 8.630649 8.195590 10.287117 9.251159 9.641776 4.961768 0.000000 5.625556 5.239446 6.427614 4.935126 7.122382 4.604381 3.368377 8.603040 3.876466 2.147432 2.161961 3.405413 1.086789 2.718341 6.706261 7.024421 4.479961 4.912819 7.100916 6.825616 9.191918 8.858141 9.072060 2.443112 4.308134 0.000000 6.962043 5.300599 8.233261 6.940460 9.164699 6.198589 4.733133 10.493189 4.260153 4.270274 2.131236 3.008270 3.022480 1.094494 8.120119 8.843352 6.430110 7.308374 9.441654 8.800277 11.199707 10.453953 11.001953 5.086911 3.116627 3.148765 0.000000 6.746180 4.916156 8.559524 7.247788 9.670031 6.219395 4.750216 10.984442 4.028053 4.520425 2.144929 2.659564 3.358805 1.095364 8.506866 8.971807 6.993771 7.536738 9.885594 9.497186 11.785098 10.994967 11.334067 5.446507 2.471965 3.694545 1.779672 0.000000 6.979844 5.711623 8.392112 6.950934 9.296624 6.214035 4.751388 10.719184 4.526208 4.023543 2.145909 3.366281 2.652079 1.095350 8.502467 8.897306 6.580922 7.059597 9.373728 9.036265 11.403761 10.854986 11.138388 4.696949 3.700506 2.462630 1.779189 1.760737 0.000000 1.893955 0.970030 4.167981 3.708764 5.668619 2.345116 2.454401 6.493192 1.931692 3.826603 4.344442 3.192076 4.593592 5.671483 3.836152 4.185051 4.119645 4.459514 6.187260 5.967181 7.531648 6.332710 6.543969 4.557458 3.554403 5.661991 6.080160 5.800962 6.450301 0.000000 1.5926917 0.2937099 0.2596691 -9.91228 -9.90876 -9.90382 -9.89938 -9.89931 -9.89141 -9.89076 -9.88931 -9.87719 -0.99583 -0.97259 -0.80065 -0.73943 -0.72359 -0.68777 -0.67854 -0.64288 -0.59272 -0.56514 -0.56113 -0.52907 -0.51080 -0.46809 -0.45510 -0.43732 -0.43354 -0.40681 -0.40062 -0.39576 -0.38766 -0.38350 -0.37003 -0.36430 -0.35331 -0.34262 -0.33495 -0.32437 -0.32274 -0.31144 -0.30157 -0.29688 -0.29309 -0.28919 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4.465318 2.545586 3.106922 1.787433 1.784861 0.000000 4.062010 4.631492 4.181206 2.662462 4.811396 2.777960 2.184230 6.335779 3.456003 1.095067 3.446525 3.921658 2.157852 4.710441 4.706287 4.751938 2.353496 2.435906 4.701853 4.645024 6.944212 6.719815 6.761208 0.000000 4.862608 2.591981 7.238842 6.037951 8.576387 4.670500 3.459418 9.807068 2.158786 3.920731 2.185238 1.094420 3.451759 2.779093 7.312074 7.301720 6.230379 6.249122 8.720060 8.723894 10.739752 9.901847 9.902661 5.015791 0.000000 5.829822 5.300322 6.603341 5.064166 7.295110 4.710207 3.455508 8.820126 3.927282 2.166566 2.188461 3.436492 1.095857 2.750209 7.037597 7.086411 4.743436 4.816062 7.136104 7.076766 9.413641 9.176578 9.224530 2.484586 4.358009 0.000000 7.131343 5.641259 8.638461 7.150103 9.583553 6.335931 4.888876 11.044548 4.511257 4.175890 2.174241 3.294672 2.846753 1.106138 8.846401 9.048433 6.868482 7.139807 9.582723 9.381908 11.756125 11.239381 11.411081 4.919082 3.577808 2.761620 0.000000 6.886916 4.921300 8.853405 7.445270 9.989612 6.349829 4.911876 11.376359 4.072486 4.637575 2.180828 2.656149 3.478277 1.102516 9.041835 9.066957 7.406857 7.458880 9.999841 9.969508 12.193224 11.560013 11.589734 5.597736 2.430271 3.822590 1.787365 0.000000 7.114844 5.599827 8.657415 7.162609 9.603737 6.333548 4.886734 11.070518 4.484390 4.199663 2.173497 3.260023 2.883556 1.106594 9.042100 8.893970 7.106634 6.930096 9.434450 9.566222 11.782594 11.406959 11.298874 4.955874 3.522261 2.830680 1.778010 1.786290 0.000000 1.578966 1.038525 4.367267 3.756972 5.891348 2.280362 2.434774 6.805880 1.944203 3.851442 4.402021 3.244309 4.630191 5.765238 4.269779 4.207448 4.344471 4.321699 6.252429 6.294194 7.852124 6.788002 6.754194 4.569814 3.597744 5.708879 6.419736 5.857228 6.386122 0.000000 1.6856731 0.2770316 0.2397323 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6046 LenP2D= 20018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.41D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.166654032529 -616.290320420920 -0.123666388391 -616.435895774502 -0.145575353582 -615.803748215529 0.632147558973 -616.440038314710 -0.636290099181 -616.507695045080 -0.067656730370 -616.508334292752 -0.000639247672 -616.508425538573 -0.000091245821 -616.508439471681 -0.000013933109 -616.508441108018 -0.000001636337 -616.508441126779 -0.000000018761 -616.508441235229 -0.000000108449 -616.508441293584 -0.000000058356 -616.508441302539 -0.000000008955 -616.508441302871 -0.000000000332 -616.508441302917 -0.000000000046 -616.508441302915 0.000000000002 -616.508441303 17 6.144409330419e+02 -3.148319582731e+03 1.061536886986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02353260e-02 1.41272160e+00 3.09395483e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025029558 -0.062226775 -0.010827598 0.024774558 -0.015844218 0.015309425 -0.000676570 0.001668529 -0.007152223 0.001119205 -0.006685985 0.004885554 0.000956347 -0.003287383 0.001299504 0.020944246 0.052537378 0.010524399 -0.059496621 0.005178111 -0.010013227 -0.005252902 0.002323564 0.001341208 0.022316572 -0.014698175 0.005756088 0.019223306 0.026445442 0.001011719 0.010506463 -0.002809562 0.000997579 0.008713453 -0.008457009 0.004352832 -0.008902085 0.016099805 -0.007316209 0.008067719 0.000419183 -0.002564791 0.000358977 -0.003291584 0.005985053 -0.000866833 -0.004759618 -0.003253605 0.003935277 0.006546201 0.000568533 -0.002174949 0.006547063 -0.006330513 0.000912446 0.004618472 -0.006759109 0.002976361 0.006482655 0.004475112 -0.006995194 0.003431513 0.001359582 -0.000533918 -0.004080787 0.005993160 -0.002725658 -0.005093974 -0.004125851 -0.006851847 0.001322227 -0.001194843 0.002187971 -0.004430380 0.001389535 0.003921659 0.005018050 -0.001229769 0.004258148 0.002864476 0.006744123 0.004414219 -0.004082361 0.001868342 0.001749815 0.005769838 -0.001228379 -0.021830607 -0.007524695 -0.011865628 0.062226775 0.013704894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.537990487034 -616.538012477280 -0.000021990247 -616.538094766739 -0.000082289459 -616.538094678866 0.000000087872 -616.538094885572 -0.000000206705 -616.538094909251 -0.000000023679 -616.538094917743 -0.000000008492 -616.538094917945 -0.000000000202 -616.538094918013 -0.000000000068 -616.538094918005 0.000000000008 -616.538094918 10 6.133979015784e+02 -3.116856226622e+03 1.046457029908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774971 -18.768500 -9.998499 -9.978890 -9.933880 -9.923636 -9.923352 -9.912395 -9.910177 -9.907193 -9.901407 -9.893920 -9.892218 -9.881454 -0.976185 -0.944338 -0.788560 -0.733778 -0.717142 -0.679628 -0.675276 -0.643676 -0.591526 -0.563274 -0.551304 -0.525392 -0.509061 -0.463072 -0.448640 -0.434207 -0.431058 -0.401119 -0.396385 -0.392749 -0.383290 -0.382798 -0.369889 -0.360262 -0.355726 -0.334417 -0.331475 -0.327177 -0.325886 -0.306778 -0.299520 -0.295624 -0.291575 -0.288020 -0.280714 -0.233821 -0.217981 -0.202874 -0.099331 -0.037820 -0.010528 0.075790 0.077063 0.090547 0.094790 0.101584 0.110279 0.116871 0.121836 0.135140 0.146390 0.148872 0.149158 0.157558 0.162032 0.172483 0.178827 0.181048 0.183949 0.188094 0.191705 0.198741 0.218465 0.229894 0.236878 0.238591 0.240802 0.245933 0.257631 0.261912 0.267243 0.275051 0.276328 0.294109 0.297880 0.318828 0.323657 0.327458 0.332175 0.339157 0.345629 0.358466 0.369196 0.377277 0.382505 0.385088 0.396623 0.404130 0.407764 0.419414 0.423344 0.438943 0.446735 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85925 0.96221 0.90055 1.31088 1.05200 1.01818 0.46533 0.22000 0.40006 1.13230 0.85942 0.94802 0.89912 1.16117 1.05412 1.23978 0.31293 0.29412 0.49993 1.17428 0.81422 0.72344 0.62170 0.83884 0.88964 0.93170 0.03489 0.10048 0.22308 1.17424 0.81412 0.72367 0.65791 0.87422 0.89430 0.91831 0.08843 0.16549 0.20400 1.17430 0.81428 0.72328 0.61116 0.85629 0.87927 0.91460 0.04350 0.14685 0.18087 1.17465 0.81370 0.78954 0.35228 0.94225 0.84835 0.66010 0.00493 0.02575 0.18166 1.17424 0.81391 0.74056 0.48007 0.88995 0.90921 0.84506 -0.06715 -0.18264 0.27060 1.17426 0.81436 0.72486 0.68607 0.87314 0.90888 0.91828 0.15159 0.21121 0.23200 1.17449 0.81383 0.77665 0.33717 0.95836 0.79510 0.76185 0.00759 0.02511 0.18405 1.17439 0.81396 0.75280 0.56952 0.94338 0.92058 0.74333 0.07205 0.10485 0.24138 1.17448 0.81400 0.76408 0.38525 0.90865 0.92104 0.72299 -0.14072 -0.24994 0.20533 1.17432 0.81401 0.74671 0.56858 0.91071 0.93027 0.79647 0.20860 0.15530 0.25554 1.17434 0.81405 0.74480 0.56495 0.91009 0.92770 0.78916 0.04902 0.16762 0.25462 1.17419 0.81431 0.72360 0.73581 0.87265 0.93608 0.92552 0.15235 0.24899 0.22316 0.51184 0.27786 0.51147 0.27335 0.50756 0.25856 0.50663 0.25853 0.51409 0.29596 0.51416 0.29646 0.51136 0.27288 0.51060 0.27689 0.51061 0.27628 0.51809 0.23871 0.51116 0.22780 0.51535 0.25185 0.50686 0.26012 0.51087 0.25675 0.50637 0.25862 0.43788 0.18046 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.320942 -0.400911 -0.352272 -0.514691 -0.344405 0.206774 0.126194 -0.694639 0.165796 -0.336248 0.494835 -0.560507 -0.396354 -0.806659 0.210300 0.215185 0.233886 0.234840 0.189947 0.189375 0.215759 0.212516 0.213106 0.243205 0.261042 0.232800 0.233021 0.232386 0.235003 0.381658 0.00000 1.99069923e-01 1.60802564e+00 -1.10852286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5060 4.0872 -0.2818 4.1280 -73.4718 -88.3980 -86.2463 1.9111 -0.1697 0.6032 9.2336 -5.6927 -3.5409 1.9111 -0.1697 0.6032 78.6092 14.3318 -31.2425 11.4811 14.6333 -11.2498 0.4143 -4.8644 -12.5093 -0.8219 -4953.6852 -839.6864 -132.8525 31.7519 40.3526 58.4167 24.4854 31.0587 19.1134 -993.3694 -894.7158 -161.0926 7.6983 11.2508 10.6081 0 -616.5380949 4.87E-9 4.465E-6 6.8649333,-4.2323512,-2.6325822,1.420879,-0.1261671,0.44849 C01 [X(C12H16O2)] 0.1990699 1.6080256 -0.1108523 @ 0.000002383 -0.000000554 0.000005002 -0.000013389 0.000001067 0.000007291 -0.000000461 0.000001495 -0.000000378 -0.000000936 -0.000001460 0.000001380 0.000001577 -0.000002072 -0.000002747 0.000000366 -0.000000922 -0.000003620 -0.000005173 0.000013456 -0.000000796 0.000000075 -0.000001286 -0.000001418 0.000013511 -0.000003782 0.000000563 -0.000008258 -0.000010299 0.000001799 -0.000001891 0.000013096 0.000003596 -0.000008100 -0.000006160 0.000003227 0.000011494 -0.000005371 -0.000003588 0.000000950 -0.000008236 0.000001752 0.000000162 0.000000003 -0.000000455 0.000000350 -0.000001821 -0.000000107 -0.000002317 0.000001678 -0.000001902 0.000001864 -0.000001035 -0.000002003 -0.000000307 -0.000001899 -0.000002857 -0.000000773 0.000000051 -0.000003328 -0.000000396 -0.000001807 -0.000004298 -0.000000717 0.000000254 -0.000001835 0.000000642 -0.000002783 -0.000001334 0.000000262 0.000002119 -0.000001618 0.000002303 0.000002732 0.000003880 -0.000003093 0.000001660 0.000000083 -0.000001400 0.000006683 -0.000000662 -0.000000547 0.000001316 0.000003008 -0.000000668 0.000003487 0.000000048 0.000012487 0.000000388 0.000001318 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,13,10,12,11,7,6,9,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s2s7;s7;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s10;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000118552 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:8,14,5,3,4,13,10,12,11,7,6,9,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s2s7;s7;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s10;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21264.inp" -scrdir="/scratch/" chk=000118552-Freq.chk nprocshared=8 mem=21GB #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 000118552 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000088 0.000021 0.088467 0.017703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.391841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.4632205636 172 400 172 52 52 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 30 30 30 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 0 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,13,10,12,11,7,6,9,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s2s7;s7;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s10;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.523230 0.000000 2.801118 5.230832 0.000000 2.436519 4.403538 1.540736 0.000000 4.336527 6.718755 1.544912 2.561835 0.000000 1.294861 2.879152 2.571031 1.524433 3.937710 0.000000 2.392573 2.457814 3.945133 2.604649 5.164572 1.469622 0.000000 5.229216 7.731535 2.568399 3.940827 1.543859 5.139037 6.486995 0.000000 2.819280 1.373684 5.080173 3.916409 6.432399 2.512724 1.443832 7.648368 0.000000 3.706769 3.731455 4.558854 3.031180 5.461781 2.546140 1.428151 6.931285 2.459993 0.000000 5.085290 3.692990 6.759979 5.308810 7.834528 4.338564 2.869467 9.249002 2.458195 2.458300 0.000000 4.237621 2.397308 6.377562 5.086880 7.645262 3.815893 2.482461 8.939206 1.418751 2.826652 1.406895 0.000000 4.857015 4.204608 5.956393 4.429830 6.836598 3.824409 2.464443 8.319942 2.831446 1.398680 1.431871 2.446814 0.000000 6.573118 4.941097 8.260033 6.788813 9.288063 5.855121 4.385923 10.727068 3.852417 3.841265 1.516565 2.544504 2.553466 0.000000 2.756561 5.178684 1.106775 2.175320 2.184987 2.819103 4.207298 2.799601 5.190766 4.965806 7.020256 6.522772 6.329870 8.521181 0.000000 2.677746 5.133104 1.106365 2.175087 2.185703 2.792328 4.207124 2.806894 5.174457 4.996457 7.040694 6.521226 6.365267 8.546686 1.764475 0.000000 3.175969 4.873519 2.185461 1.109721 2.807982 2.154518 2.847360 4.242448 4.213262 2.914715 5.260663 5.230474 4.246035 6.677341 2.534908 3.096436 0.000000 3.142725 4.862791 2.184714 1.110487 2.784988 2.149499 2.873224 4.231057 4.225229 2.975928 5.306623 5.256440 4.307746 6.726390 3.096547 2.552908 1.766931 0.000000 4.755332 7.016097 2.181564 2.794298 1.109734 4.213091 5.302889 2.180783 6.618460 5.437220 7.834748 7.755241 6.764717 9.245478 3.098859 2.541206 3.141028 2.556949 0.000000 4.800572 7.047842 2.183147 2.789137 1.109842 4.227632 5.297331 2.180338 6.626926 5.400182 7.808501 7.750847 6.721997 9.213406 2.547555 3.100381 2.576525 3.095835 1.776078 0.000000 6.273170 8.753136 3.533481 4.759587 2.203944 6.074408 7.355536 1.105391 8.585471 7.651308 10.037148 9.831349 9.014315 11.485050 3.817776 3.824531 4.931902 4.913729 2.529123 2.526134 0.000000 5.249021 7.739905 2.831593 4.261190 2.197202 5.306185 6.686494 1.106214 7.762459 7.236386 9.475675 9.082185 8.621917 10.963427 2.610096 3.164324 4.457674 4.793967 3.107027 2.546862 1.787414 0.000000 5.212454 7.715749 2.833908 4.267397 2.197583 5.298493 6.694472 1.106149 7.759355 7.266759 9.500575 9.089826 8.657917 10.993536 3.156979 2.620753 4.809692 4.465318 2.545586 3.106922 1.787432 1.784861 0.000000 4.062010 4.631492 4.181206 2.662462 4.811395 2.777959 2.184230 6.335778 3.456003 1.095068 3.446525 3.921659 2.157853 4.710441 4.706287 4.751937 2.353496 2.435906 4.701852 4.645024 6.944212 6.719815 6.761208 0.000000 4.862607 2.591981 7.238841 6.037951 8.576386 4.670499 3.459417 9.807067 2.158786 3.920731 2.185237 1.094420 3.451759 2.779093 7.312074 7.301719 6.230379 6.249122 8.720060 8.723894 10.739751 9.901847 9.902660 5.015791 0.000000 5.829822 5.300322 6.603341 5.064166 7.295109 4.710206 3.455508 8.820126 3.927283 2.166566 2.188462 3.436493 1.095857 2.750209 7.037597 7.086411 4.743436 4.816061 7.136104 7.076766 9.413641 9.176578 9.224530 2.484587 4.358009 0.000000 7.131343 5.641258 8.638460 7.150102 9.583552 6.335930 4.888876 11.044547 4.511256 4.175889 2.174241 3.294671 2.846752 1.106137 8.846401 9.048432 6.868482 7.139806 9.582723 9.381908 11.756125 11.239381 11.411081 4.919082 3.577807 2.761620 0.000000 6.886916 4.921300 8.853405 7.445271 9.989612 6.349829 4.911876 11.376359 4.072487 4.637575 2.180828 2.656150 3.478277 1.102517 9.041835 9.066956 7.406857 7.458880 9.999841 9.969508 12.193224 11.560014 11.589734 5.597737 2.430271 3.822590 1.787364 0.000000 7.114843 5.599827 8.657415 7.162609 9.603737 6.333548 4.886733 11.070517 4.484390 4.199662 2.173497 3.260023 2.883556 1.106594 9.042099 8.893969 7.106633 6.930095 9.434449 9.566221 11.782594 11.406959 11.298873 4.955874 3.522261 2.830680 1.778010 1.786291 0.000000 1.578966 1.038525 4.367267 3.756973 5.891348 2.280362 2.434775 6.805881 1.944203 3.851442 4.402021 3.244309 4.630191 5.765238 4.269780 4.207448 4.344471 4.321700 6.252430 6.294194 7.852124 6.788003 6.754195 4.569814 3.597743 5.708880 6.419735 5.857228 6.386122 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:8,14,5,3,4,13,10,12,11,7,6,9,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30O1OCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s5;s2s7;s7;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s10;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6856730 0.2770316 0.2397323 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= 6786 NPrTT= 34272 LenC2= 6046 LenP2D= 20018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.41D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.221773886761 -616.333366348079 -0.111592461318 -616.446913616562 -0.113547268483 -615.627771804916 0.819141811646 -616.447866156492 -0.820094351576 -616.537621353822 -0.089755197330 -616.537762304753 -0.000140950930 -616.538015876563 -0.000253571810 -616.538051822650 -0.000035946087 -616.538054499080 -0.000002676430 -616.538080526188 -0.000026027108 -616.538080337588 0.000000188600 -616.538080662821 -0.000000325233 -616.538080679502 -0.000000016681 -616.538080697850 -0.000000018348 -616.538080698750 -0.000000000900 -616.538080698787 -0.000000000037 -616.538080698810 -0.000000000024 -616.538080699 18 6.133978811640e+02 -3.116856107227e+03 1.046456924800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 2818572288 MDV= 2707777350 LenX= 2707777350 LenY= 2707747325 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282512. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 4.34D+02 1.27D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.39D+02 1.92D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.77D-01 7.82D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 2.16D-04 1.71D-03. 52 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 2.78D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 2.45D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 7.33D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.949 12.200 141.692 -0.250 0.123 78.255 340.873 38.181 316.530 -0.848 0.120 126.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974S 2017-08-28T15:35:17.000+02:00 -18.77497 -18.76850 -9.99850 -9.97889 -9.93389 -9.92364 -9.92336 -9.91239 -9.91018 -9.90720 -9.90141 -9.89392 -9.89222 -9.88145 -0.97619 -0.94434 -0.78856 -0.73378 -0.71714 -0.67963 -0.67528 -0.64368 -0.59152 -0.56328 -0.55131 -0.52539 -0.50906 -0.46307 -0.44864 -0.43421 -0.43106 -0.40112 -0.39639 -0.39275 -0.38329 -0.38280 -0.36989 -0.36026 -0.35573 -0.33442 -0.33148 -0.32718 -0.32589 -0.30678 -0.29952 -0.29562 -0.29158 -0.28802 -0.28071 -0.23382 -0.21798 -0.20287 -0.09933 -0.03782 -0.01053 0.07579 0.07705 0.09054 0.09479 0.10158 0.11027 0.11687 0.12183 0.13514 0.14639 0.14887 0.14916 0.15756 0.16203 0.17248 0.17883 0.18105 0.18395 0.18809 0.19170 0.19873 0.21846 0.22989 0.23688 0.23859 0.24079 0.24592 0.25763 0.26191 0.26721 0.27503 0.27632 0.29411 0.29786 0.31883 0.32362 0.32746 0.33217 0.33915 0.34562 0.35846 0.36919 0.37727 0.38250 0.38508 0.39661 0.40405 0.40776 0.41941 0.42333 0.43894 0.44674 0.46321 0.47134 0.48428 0.49534 0.50055 0.51501 0.51938 0.54498 0.58221 0.61327 0.61986 0.63849 0.66606 0.71361 0.73452 0.73479 0.77459 0.78087 0.78952 0.82759 0.86249 0.88612 0.90442 0.92636 0.95451 0.97050 0.98684 0.99347 1.00128 1.01737 1.02033 1.05293 1.05777 1.05822 1.08871 1.09916 1.10911 1.12089 1.12468 1.12899 1.14253 1.17135 1.19570 1.26327 1.28043 1.30310 1.35910 1.42306 1.49399 1.64783 1.75962 22.30011 22.50374 22.53308 22.56527 22.56923 22.60819 22.63261 22.65822 22.67873 22.69979 22.70719 22.77795 41.53105 41.54963 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.320916 -0.400903 -0.352229 -0.514628 -0.344359 0.206678 0.126223 -0.694664 0.165791 -0.336250 0.494800 -0.560474 -0.396372 -0.806611 0.210284 0.215168 0.233862 0.234822 0.189932 0.189361 0.215766 0.212518 0.213109 0.243202 0.261040 0.232808 0.233017 0.232374 0.234995 0.381659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.320916 -0.019243 0.073223 -0.045945 0.034933 0.206678 0.126223 -0.053272 0.165791 -0.093048 0.494800 -0.299434 -0.163565 -0.106225 0.00000 -1.86475574e-01 -1.61334156e+00 -8.69088451e-03 2.07949157e+02 1.22003648e+01 1.41692205e+02 -2.49699351e-01 1.22894312e-01 7.82553615e+01 -10.7810 0.0006 0.0007 0.0009 3.4167 8.9376 26.7550 38.7234 46.2499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6876 38.6942 45.5601 72.0473 91.4141 116.2159 128.0008 192.6967 225.6387 236.6083 246.0375 265.7986 296.5724 366.0024 394.1570 441.1857 450.0015 500.0002 543.8356 566.3418 593.1904 601.1118 720.7179 723.9342 743.9521 761.4475 790.9365 812.2436 884.6256 901.2581 920.1618 929.9449 957.0721 961.6641 980.6902 1007.4566 1042.9551 1045.6992 1083.2362 1095.3201 1110.0178 1148.6193 1174.7824 1204.7796 1222.5045 1241.0501 1274.8144 1281.0571 1285.8794 1296.2513 1319.8971 1350.4433 1381.2033 1392.4180 1395.2405 1399.2961 1406.8839 1434.0001 1464.1930 1467.3089 1472.5730 1474.4198 1478.0707 1487.3895 1496.0535 1555.9556 1575.3366 1644.2886 2738.9565 2958.7764 2960.8786 2974.8769 2979.4136 2997.3840 3001.7189 3006.7564 3056.7581 3057.7893 3072.8080 3073.9939 3094.4672 3129.1942 3152.6259 3160.0825 2.1945 1.3563 1.4778 3.8552 3.1834 4.0136 2.2490 3.5906 4.6548 1.1221 4.3818 4.2167 3.0300 4.0927 7.0490 2.8379 3.9573 4.5235 2.9925 5.6921 5.7298 2.9081 1.2098 5.9111 2.4441 5.4842 1.3116 1.3598 1.4616 1.7875 1.3335 2.8672 1.3002 1.0984 5.2481 1.5516 2.9306 1.5818 2.1779 1.4774 2.5056 1.6729 1.7739 1.4707 1.5715 1.6251 1.1834 2.8251 1.0631 1.7434 1.8127 1.6877 2.2646 1.2590 1.4719 2.1825 4.2282 1.2382 1.0723 1.0484 1.1379 1.0695 1.0420 1.0775 2.8320 5.1196 2.8262 5.1160 1.0714 1.0596 1.0596 1.0360 1.0377 1.0622 1.0959 1.0996 1.0970 1.1028 1.1008 1.0995 1.0988 1.0868 1.0963 1.0930 0.0009 0.0012 0.0018 0.0118 0.0157 0.0319 0.0217 0.0786 0.1396 0.0370 0.1563 0.1755 0.1570 0.3230 0.6452 0.3255 0.4721 0.6663 0.5215 1.0757 1.1879 0.6191 0.3703 1.8252 0.7970 1.8735 0.4834 0.5286 0.6739 0.8555 0.6652 1.4609 0.7017 0.5985 2.9738 0.9279 1.8782 1.0191 1.5057 1.0443 1.8190 1.3004 1.4425 1.2577 1.3838 1.4747 1.1331 2.7316 1.0357 1.7260 1.8607 1.8134 2.5454 1.4382 1.6883 2.5178 4.9309 1.5001 1.3544 1.3299 1.4539 1.3698 1.3413 1.4044 3.7345 7.3027 4.1324 8.1495 4.7355 5.4652 5.4729 5.4019 5.4275 5.6226 5.8176 5.8571 6.0391 6.0754 6.1242 6.1216 6.1992 6.2702 6.4199 6.4308 0.0131 0.3063 0.1114 0.4050 0.6671 0.1424 0.7684 2.3158 0.4411 0.0720 0.3751 0.7495 1.5617 9.2506 4.9003 8.1551 5.6289 12.1912 0.2156 0.8852 9.8364 2.1236 14.4135 8.7502 0.1603 4.9115 16.2550 29.4566 20.6674 18.9528 2.0223 11.4215 9.7098 110.4397 28.8724 20.0312 0.5704 16.7890 0.8987 0.3873 7.3527 31.6151 4.9189 0.0068 41.8941 33.7487 0.5591 114.6288 0.9960 54.0317 79.8675 40.9657 136.0352 34.5650 26.3205 35.6546 19.5663 11.7757 1.8850 15.6384 44.3443 8.1158 12.6100 19.2746 52.1301 39.3465 101.1478 254.4798 340.2247 13.1474 44.7532 35.7912 21.3196 26.3682 17.9798 0.2441 16.6405 14.3377 92.3081 51.2915 19.4558 6.9861 18.8331 3.4698 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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