Gaussian 09 GINC-KIMIK2068 CBGUSER 000081039 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,8,6,7,4,5,10,3,9,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8279.inp" -scrdir="/scratch/" chk=000081039.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081039 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 9 10 9 4 5 9 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 11 12 24 25 26 27 28 29 30 1.3635 1.4311 1.2237 1.5303 1.5304 1.4997 1.0985 1.5263 1.098 1.0969 1.5264 1.0966 1.098 1.5257 1.0959 1.0971 1.5257 1.097 1.0957 1.0958 1.097 1.5212 1.521 1.0972 1.0941 1.0953 1.0956 1.0951 1.0939 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 9 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 2 1 1 1 11 11 12 10 10 10 25 25 26 10 10 10 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 5 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 2 3 3 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.4489 111.4627 109.9288 107.5675 109.9317 109.4895 108.3804 111.69 110.4014 110.048 108.6496 109.552 106.3462 111.6917 110.052 109.9795 109.2984 109.3874 106.2812 111.6545 109.6635 109.3964 109.6595 109.4305 106.9187 111.6571 109.386 109.6484 109.4264 109.6711 106.9347 111.5785 109.6751 109.4318 109.6644 109.4207 106.9577 126.4038 109.5394 124.0569 109.214 109.2248 108.7255 111.8726 107.9624 109.7829 111.429 110.3434 110.8697 108.6462 108.749 106.6552 110.7809 112.6076 110.9032 107.1988 108.2704 106.8678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 9 9 9 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 12 12 12 24 24 24 1 1 1 11 11 11 24 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 11 12 24 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -30.0026 149.9718 178.6769 -58.6834 61.0977 54.0237 -66.9811 175.9304 176.1764 55.1716 -61.9169 -66.0096 172.9857 55.8972 -54.0115 -175.6 67.6399 -176.1626 62.2489 -54.5112 64.8814 -56.707 -173.4672 148.4988 -31.526 -88.4442 91.531 31.19 -148.8348 -54.3697 -176.123 66.9122 67.6484 -54.1049 -171.0697 -176.5617 61.685 -55.2798 54.3467 -66.9245 176.1061 176.3697 55.0984 -61.871 -67.646 171.0827 54.1133 54.5373 176.2542 -66.7066 176.2929 -61.9902 55.049 -66.7248 54.9921 172.0314 -54.5257 -176.2488 66.7247 66.7222 -55.0009 -172.0275 -176.2719 62.005 -55.0215 -178.8181 -58.032 59.9051 60.1407 -179.0731 -61.1361 -60.7594 60.0267 177.9638 -174.3679 65.5917 -54.1112 -53.333 -173.3734 66.9238 66.505 -53.5354 -173.2382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 5886 NPrTT= 29226 LenC2= 5561 LenP2D= 18880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.75D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00455 0.00573 0.00598 0.00614 0.00715 0.00789 0.01943 0.01994 0.02453 0.03768 0.03935 0.03983 0.04138 0.04238 0.04559 0.04849 0.04863 0.04903 0.05334 0.05409 0.05566 0.05608 0.05675 0.05708 0.05728 0.05812 0.06089 0.06588 0.08031 0.08098 0.08101 0.08159 0.08171 0.08213 0.08390 0.08597 0.12060 0.12088 0.14151 0.14868 0.15925 0.15958 0.15977 0.16040 0.16162 0.16456 0.17346 0.17730 0.19470 0.21131 0.24704 0.26980 0.27607 0.28073 0.28197 0.28455 0.29623 0.29845 0.29980 0.30798 0.31183 0.33824 0.33857 0.33922 0.33939 0.34009 0.34013 0.34020 0.34023 0.34062 0.34086 0.34148 0.34159 0.34174 0.34188 0.34229 0.34341 0.34367 0.35033 0.35885 0.41146 0.52810 0.91446 RFO step: Lambda=-2.17603582D-08. 1 2 3 0.00320221 0.00000447 0.00000000 0.00000273 0.00000002 0.00000002 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 A53 A54 A55 A56 A57 A58 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 2.64527 2.85300 2.37148 2.92672 2.95212 2.87559 2.09312 2.92243 2.09176 2.09173 2.92168 2.09075 2.09550 2.92439 2.09216 2.09777 2.92343 2.09698 2.09252 2.09232 2.09699 2.89152 2.90176 2.09043 2.08854 2.08513 2.08692 2.08922 2.08426 2.08760 2.04369 1.93173 1.94716 1.91841 1.90304 1.88005 1.88152 1.94042 1.89652 1.91788 1.92274 1.92368 1.86076 1.93537 1.91443 1.89717 1.92833 1.91096 1.87635 1.94825 1.91356 1.90976 1.92344 1.90415 1.86264 1.94436 1.90702 1.91265 1.90762 1.92565 1.86473 1.93822 1.92408 1.90574 1.92344 1.90491 1.86588 2.14969 1.93132 2.20177 1.83760 1.89890 1.86535 1.99088 1.94653 1.91816 1.91945 1.93512 1.93151 1.89296 1.89203 1.89168 1.91952 1.93247 1.92952 1.88705 1.89069 1.90356 -0.04729 3.06541 2.71274 -1.42961 0.64077 0.97285 -1.14604 3.10731 3.09524 0.97636 -1.05348 -1.10176 3.06253 1.03269 -0.97772 -3.11233 1.12384 -3.12589 1.02269 -1.02433 1.11997 -1.01463 -3.06165 2.60770 -0.56385 -1.53655 1.57508 0.49983 -2.67172 -0.97068 -3.10712 1.13880 1.13281 -1.00363 -3.04090 -3.10177 1.04497 -0.99229 0.97775 -1.13175 3.11375 3.10424 0.99474 -1.04295 -1.11560 3.05808 1.02040 0.96229 3.09921 -1.13907 3.09305 -1.05321 0.99169 -1.15046 0.98647 3.03137 -0.96786 -3.10515 1.13400 1.14129 -0.99601 -3.04004 -3.09636 1.04954 -0.99450 -3.12360 -1.03016 1.06959 1.07903 -3.11071 -1.01096 -1.10682 0.98663 3.08638 -3.12199 1.07674 -1.03488 -1.07649 3.12224 1.01062 1.12431 -0.96015 -3.07177 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 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 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00017 0.00005 0.00010 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00014 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00006 -0.00003 -0.00001 -0.00004 -0.00012 0.00010 -0.00010 0.00014 0.00003 0.00000 -0.00011 -0.00002 0.00007 -0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 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0.00003 0.00002 -0.00001 0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00002 -0.00006 0.00007 0.00008 0.00004 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00003 0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00008 -0.00011 0.00003 -0.00007 -0.00004 -0.00001 0.00004 0.00004 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00006 -0.00019 0.00016 0.00013 0.00012 -0.00004 -0.00003 -0.00006 -0.00016 -0.00015 -0.00018 -0.00008 -0.00007 -0.00010 0.00000 -0.00002 0.00000 0.00009 0.00007 0.00008 -0.00001 -0.00003 -0.00002 -0.00206 -0.00219 -0.00218 -0.00231 -0.00208 -0.00221 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0.00003 -0.00001 0.00000 -0.00002 0.00020 -0.00018 -0.00010 0.00027 -0.00001 -0.00017 0.00009 -0.00007 0.00009 0.00005 -0.00025 0.00007 -0.00002 0.00006 -0.00027 0.00007 0.00012 0.00006 -0.00003 0.00005 0.00008 -0.00002 0.00043 0.00032 0.00038 -0.00007 -0.00007 -0.00011 -0.00043 -0.00043 -0.00047 -0.00032 -0.00033 -0.00037 -0.00005 -0.00005 -0.00006 0.00028 0.00028 0.00027 0.00012 0.00012 0.00012 -0.00492 -0.00503 -0.00523 -0.00534 -0.00501 -0.00511 0.00006 0.00000 0.00002 -0.00005 -0.00010 -0.00008 0.00008 0.00003 0.00005 0.00016 0.00018 0.00015 0.00021 0.00023 0.00020 0.00020 0.00022 0.00019 0.00002 0.00003 0.00002 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 -0.00142 -0.00125 -0.00130 -0.00160 -0.00142 -0.00148 -0.00145 -0.00127 -0.00132 -0.00075 -0.00070 -0.00089 -0.00080 -0.00074 -0.00094 -0.00086 -0.00080 -0.00100 2.64527 2.85285 2.37151 2.92686 2.95212 2.87554 2.09304 2.92241 2.09175 2.09173 2.92169 2.09076 2.09546 2.92437 2.09216 2.09776 2.92342 2.09697 2.09251 2.09231 2.09698 2.89165 2.90177 2.09042 2.08852 2.08510 2.08692 2.08922 2.08421 2.08760 2.04372 1.93164 1.94704 1.91848 1.90287 1.88027 1.88163 1.94046 1.89639 1.91786 1.92279 1.92364 1.86086 1.93541 1.91448 1.89712 1.92829 1.91097 1.87636 1.94826 1.91358 1.90971 1.92347 1.90414 1.86264 1.94429 1.90704 1.91268 1.90763 1.92567 1.86473 1.93822 1.92405 1.90575 1.92346 1.90489 1.86588 2.14967 1.93151 2.20160 1.83750 1.89917 1.86534 1.99071 1.94662 1.91809 1.91954 1.93518 1.93126 1.89303 1.89202 1.89174 1.91925 1.93254 1.92964 1.88711 1.89066 1.90362 -0.04720 3.06539 2.71317 -1.42929 0.64115 0.97279 -1.14611 3.10720 3.09482 0.97593 -1.05395 -1.10209 3.06220 1.03233 -0.97777 -3.11237 1.12378 -3.12562 1.02297 -1.02406 1.12009 -1.01451 -3.06154 2.60278 -0.56887 -1.54179 1.56974 0.49483 -2.67683 -0.97062 -3.10711 1.13882 1.13277 -1.00373 -3.04098 -3.10169 1.04500 -0.99224 0.97791 -1.13157 3.11390 3.10445 0.99497 -1.04275 -1.11540 3.05831 1.02059 0.96231 3.09924 -1.13905 3.09312 -1.05313 0.99176 -1.15038 0.98656 3.03145 -0.96795 -3.10523 1.13391 1.14118 -0.99609 -3.04014 -3.09644 1.04947 -0.99458 -3.12503 -1.03141 1.06829 1.07743 -3.11213 -1.01243 -1.10826 0.98536 3.08506 -3.12275 1.07604 -1.03577 -1.07729 3.12150 1.00969 1.12345 -0.96095 -3.07277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.012784 0.003202 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.460338e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 9 10 9 4 5 9 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 11 12 24 25 26 27 28 29 30 1.3998 1.5097 1.2549 1.5488 1.5622 1.5217 1.1076 1.5465 1.1069 1.1069 1.5461 1.1064 1.1089 1.5475 1.1071 1.1101 1.547 1.1097 1.1073 1.1072 1.1097 1.5301 1.5355 1.1062 1.1052 1.1034 1.1044 1.1056 1.1029 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 4 4 4 5 5 9 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 2 1 1 1 11 11 12 10 10 10 25 25 26 10 10 10 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 5 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 2 3 3 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.095 110.6802 111.5642 109.9167 109.0361 107.7191 107.8031 111.1779 108.6625 109.8862 110.1647 110.219 106.6134 110.8887 109.6886 108.7001 110.4854 109.4898 107.5071 111.6264 109.6389 109.421 110.2053 109.0996 106.7215 111.4038 109.2642 109.587 109.2987 110.3317 106.841 111.0518 110.2414 109.1907 110.2047 109.143 106.9068 123.1682 110.6562 126.1524 105.2867 108.7987 106.8769 114.0691 111.5279 109.9027 109.9765 110.8742 110.6675 108.4586 108.4055 108.3851 109.9802 110.7223 110.5531 108.1202 108.3288 109.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 9 9 9 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 12 12 12 24 24 24 1 1 1 11 11 11 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 11 12 24 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -2.7094 175.6348 155.4286 -81.9108 36.7134 55.7403 -65.663 178.0359 177.3444 55.9411 -60.36 -63.1265 175.4702 59.1691 -56.0193 -178.3232 64.3911 -179.1005 58.5957 -58.69 64.1697 -58.1341 -175.4198 149.4104 -32.3061 -88.0381 90.2455 28.6382 -153.0782 -55.6156 -178.0248 65.2485 64.9053 -57.5039 -174.2306 -177.7182 59.8726 -56.8541 56.0208 -64.8445 178.4047 177.8596 56.9942 -59.7565 -63.9195 175.2152 58.4644 55.1351 177.5718 -65.2641 177.2189 -60.3444 56.8197 -65.9162 56.5204 173.6846 -55.4542 -177.9121 64.9732 65.3909 -57.067 -174.1816 -177.4081 60.134 -56.9807 -178.9693 -59.0238 61.2829 61.8241 -178.2304 -57.9237 -63.4159 56.5297 176.8364 -178.8769 61.6926 -59.2943 -61.6782 178.8913 57.9043 64.418 -55.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 152.1058 AuxInfo=1/0/N:11,12,8,6,7,4,5,10,3,9,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310146 0.000000 2.340050 2.408708 0.000000 3.607008 2.817221 1.530349 0.000000 3.123788 3.240623 1.530367 2.529395 0.000000 4.822285 4.296916 2.529457 1.526315 2.951703 0.000000 4.473406 4.585069 2.529594 2.951687 1.526433 2.523404 0.000000 5.244522 4.808004 2.954983 2.525047 2.525216 1.525663 1.525703 0.000000 1.363459 1.223685 1.499685 2.481041 2.481099 3.844303 3.844462 4.319081 0.000000 1.431141 2.784012 3.602833 4.827604 4.086716 6.111642 5.546633 6.405163 2.363083 0.000000 2.407286 4.250286 4.691428 6.014145 5.132182 7.188261 6.470427 7.480294 3.667922 1.521172 0.000000 2.407320 3.077331 3.895137 5.144334 3.828088 6.321338 5.308346 6.276966 2.842527 1.521019 2.520197 0.000000 2.397014 3.214204 1.098541 2.136258 2.161159 2.790347 2.809622 3.353928 2.120099 3.802001 4.584254 4.352653 0.000000 4.012279 2.570120 2.172334 1.097988 2.838532 2.146400 3.382619 2.815423 2.695668 5.015411 6.362685 5.131314 3.055152 0.000000 3.741441 2.987520 2.167067 1.096939 3.478659 2.157207 3.940310 3.469778 2.743422 4.980680 6.090085 5.576188 2.440694 1.756930 0.000000 2.910494 3.649721 2.166899 3.478223 1.096624 3.938035 2.153835 3.467455 2.746126 3.685688 4.513013 3.318307 2.475571 3.842534 4.307999 0.000000 3.539602 3.046389 2.166974 2.837879 1.097955 3.388272 2.155964 2.826345 2.684036 4.238424 5.460270 3.685408 3.069640 2.708144 3.838992 1.755905 0.000000 5.709722 4.870017 3.474217 2.157846 3.938425 1.095889 3.468361 2.157224 4.631245 6.967532 8.107021 7.187877 3.787966 2.435926 2.497799 4.970935 4.196429 0.000000 4.938467 4.861116 2.823475 2.155325 3.375178 1.097080 2.816786 2.155190 4.202160 6.322292 7.214923 6.699192 2.638451 3.050521 2.453228 4.181072 4.070437 1.761908 0.000000 4.578240 5.131795 2.823555 3.375163 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-0.43705 0.01013 0.66065 -1.01544 0.66384 -0.09104 0.23345 -0.56003 -0.06459 -0.98079 0.20758 -1.03423 0.24280 0.23202 -0.07546 -0.26741 -0.02245 0.01473 -0.11244 0.02336 -0.01802 -0.08922 -0.04376 -0.11942 -0.00949 0.05057 -0.03518 -0.03022 0.00475 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85932 0.94555 0.88870 1.02355 1.25785 1.18118 0.14411 0.43588 0.37338 1.13247 0.85920 0.97354 0.83989 1.31683 1.02465 1.06142 0.43129 0.29811 0.27062 1.17422 0.81403 0.72630 0.58035 0.86897 0.88074 0.92065 0.02142 0.01877 0.13783 1.17423 0.81422 0.72202 0.62017 0.86208 0.89094 0.93150 0.06395 0.14950 0.22976 1.17425 0.81418 0.72474 0.62436 0.89516 0.87422 0.91100 0.11454 0.12869 0.19035 1.17425 0.81423 0.72363 0.60695 0.88632 0.88735 0.90621 0.11513 0.11214 0.18440 1.17425 0.81422 0.72456 0.61019 0.86153 0.89870 0.91856 0.05509 0.15092 0.19986 1.17425 0.81426 0.72491 0.60227 0.89850 0.87072 0.90978 0.14620 0.06787 0.18776 1.17455 0.81376 0.80524 0.24074 0.89666 0.78037 0.79687 0.05792 0.13057 0.11369 1.17437 0.81412 0.74834 0.49577 0.74666 0.95648 0.87266 0.00942 0.10764 0.03598 1.17420 0.81429 0.72700 0.68369 0.90314 0.92624 0.90451 0.17874 0.21655 0.17846 1.17419 0.81429 0.72679 0.68216 0.93559 0.90349 0.90169 0.23146 0.17723 0.17871 0.51608 0.23806 0.51488 0.25632 0.51923 0.26920 0.51951 0.26849 0.51689 0.26799 0.51961 0.27408 0.51924 0.28509 0.51858 0.28146 0.51947 0.27403 0.52016 0.27509 0.51828 0.28283 0.51942 0.25487 0.51253 0.27403 0.51307 0.25323 0.51238 0.26740 0.51258 0.26608 0.51361 0.22217 0.51220 0.26965 0.3149 1.9932 -0.7252 2.1443 -65.7204 -76.9632 -76.2164 1.9545 0.2484 3.5097 7.2462 -3.9965 -3.2497 1.9545 0.2484 3.5097 32.6252 -7.4687 -1.9891 -2.9280 -2.9528 2.4916 -2.8651 -0.3380 -6.4428 3.4166 -2693.3817 -546.0260 -318.3427 -13.7995 9.4826 -13.7818 2.3356 -1.1625 -3.3185 -559.4141 -521.5260 -149.5812 0.0958 -7.8316 -4.6615 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 0 152.1058 AuxInfo=1/0/N:11,12,8,6,7,4,5,10,3,9,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335912 0.000000 2.403721 2.478614 0.000000 3.703944 2.941131 1.548752 0.000000 3.184307 3.301811 1.562196 2.558898 0.000000 4.912851 4.439215 2.553583 1.546484 2.985573 0.000000 4.531641 4.686080 2.559923 2.987331 1.546087 2.551078 0.000000 5.337752 4.951212 2.995219 2.559392 2.555261 1.547520 1.547012 0.000000 1.399816 1.254932 1.521698 2.539016 2.511320 3.907791 3.888684 4.391156 0.000000 1.509744 2.790085 3.812741 4.975474 4.483839 6.308138 5.926405 6.735248 2.482730 0.000000 2.416345 4.191133 4.780523 5.988357 5.517872 7.208112 6.818825 7.713795 3.685559 1.530125 0.000000 2.476151 3.292433 4.445227 5.686815 4.626191 6.961040 6.126483 7.082138 3.183881 1.535543 2.572094 0.000000 2.438267 3.287562 1.107630 2.189570 2.172684 2.824954 2.806583 3.382805 2.138473 3.937686 4.567431 4.764373 0.000000 4.092978 2.686168 2.172794 1.106912 2.828056 2.190220 3.402019 2.850135 2.739135 5.172841 6.379311 5.693401 3.092137 0.000000 3.840437 3.091592 2.188630 1.106895 3.520750 2.190903 3.991298 3.518723 2.793248 4.998321 5.879519 5.949431 2.521654 1.775132 0.000000 2.928302 3.650441 2.197529 3.515940 1.106376 3.990149 2.193567 3.517292 2.739307 4.117825 5.022623 4.081295 2.489994 3.830117 4.358964 0.000000 3.629203 3.101373 2.186527 2.821646 1.108890 3.383857 2.182666 2.827877 2.725756 4.703990 5.942807 4.614953 3.083835 2.638849 3.831096 1.786572 0.000000 5.818313 5.039709 3.510508 2.183622 3.987326 1.107123 3.512658 2.191810 4.714114 7.145162 8.080666 7.829631 3.835693 2.508677 2.524700 5.035470 4.204318 0.000000 5.003095 4.985281 2.835799 2.183020 3.405988 1.110093 2.834113 2.179760 4.246091 6.459485 7.145599 7.251055 2.655949 3.101185 2.503452 4.233475 4.074170 1.779115 0.000000 4.601577 5.207342 2.832792 3.398637 2.180331 2.832326 1.109676 2.181590 4.218230 6.059852 6.724255 6.406641 2.625747 4.081215 4.224060 2.505177 3.095296 3.843677 2.663713 0.000000 5.263629 5.409818 3.519209 3.992123 2.182749 3.514028 1.107316 2.193125 4.688150 6.563708 7.481051 6.531398 3.812193 4.229438 5.039315 2.526666 2.504384 4.358021 3.844186 1.780313 0.000000 6.316449 6.048016 3.997447 3.518933 3.515592 2.192338 2.191421 1.107210 5.446007 7.750531 8.649638 8.107432 4.203947 3.860809 4.359078 4.359782 3.838968 2.537801 2.497779 2.503123 2.537439 0.000000 5.684665 4.886060 3.410722 2.840031 2.832056 2.180638 2.179573 1.109681 4.582510 6.961565 8.099701 7.156949 4.069593 2.682793 3.847821 3.841376 2.652720 2.500304 3.092259 3.093231 2.502160 1.780991 0.000000 2.114882 2.441735 4.051835 4.925898 4.924042 6.383259 6.379804 6.969935 2.579123 1.106206 2.192535 2.176715 4.316708 4.993087 4.790936 4.776107 5.008606 7.090077 6.619618 6.606075 7.085593 8.022402 7.106284 0.000000 3.397230 4.862708 5.784034 6.943654 6.487275 8.226701 7.842249 8.732921 4.568995 2.172151 1.105206 2.844339 5.643821 7.244813 6.798613 5.969781 6.812640 9.067379 8.206390 7.792941 8.465408 9.694037 9.057348 2.556177 0.000000 2.650820 4.373520 4.768220 5.821557 5.750651 7.004132 6.940127 7.700990 3.809408 2.182189 1.103402 3.523966 4.404040 6.328746 5.533999 5.395290 6.277717 7.819642 6.829657 6.750729 7.721025 8.595970 8.173060 2.525246 1.791983 0.000000 2.667463 4.775359 4.918130 6.279371 5.434754 7.343308 6.632409 7.695597 4.058133 2.180294 1.104352 2.824467 4.574050 6.755368 6.298044 4.764248 5.968669 8.301094 7.200562 6.429559 7.206120 8.564500 8.156576 3.107953 1.792154 1.790462 0.000000 3.442489 4.083736 5.500337 6.676523 5.718319 8.003791 7.225032 8.159203 4.160284 2.177231 2.844687 1.105568 5.811153 6.626337 6.862930 5.171241 5.644796 8.836968 8.302808 7.510239 7.605890 9.195273 8.192425 2.543959 2.670733 3.853000 3.197796 0.000000 2.743681 2.778235 4.186390 5.286033 4.220993 6.570443 5.751505 6.599665 2.945751 2.184699 3.521316 1.102942 4.747789 5.102573 5.658094 3.830379 3.965887 7.376546 7.018643 6.213591 6.098913 7.655156 6.520324 2.493298 3.847758 4.351341 3.828241 1.788084 0.000000 2.722200 3.991463 4.584917 5.985536 4.504489 7.094919 5.901235 7.047365 3.597786 2.183887 2.824091 1.104712 4.774003 6.096731 6.364138 3.733397 4.615154 8.050929 7.306648 6.088385 6.190829 8.003602 7.199218 3.096488 3.198136 3.826740 2.626872 1.791875 1.798026 0.000000 2.0481319 0.4218872 0.4038888 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= 155 155 155 155 155 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 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= 5886 NPrTT= 29226 LenC2= 5509 LenP2D= 18546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.79D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.247669526407 -541.373026613471 -0.125357087064 -541.496711545025 -0.123684931553 -540.548215325332 0.948496219693 -541.490841764986 -0.942626439654 -541.602319380184 -0.111477615198 -541.603390263000 -0.001070882816 -541.603549470276 -0.000159207277 -541.603566928218 -0.000017457942 -541.603696373752 -0.000129445534 -541.603696283105 0.000000090647 -541.603696529470 -0.000000246365 -541.603696604935 -0.000000075465 -541.603696614275 -0.000000009340 -541.603696614580 -0.000000000305 -541.603696614614 -0.000000000034 -541.603696614618 -0.000000000004 -541.603696615 17 5.396804130421e+02 -2.783901374314e+03 9.419329667620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23909355e-01 7.84176850e-01 -2.85314943e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003170699 0.012141841 -0.021674129 0.015214200 -0.023877643 0.034869224 -0.008265000 -0.012435496 -0.006452711 -0.006130060 -0.004159988 0.003135467 0.003486534 0.008929863 0.002458669 -0.001970269 -0.001986435 -0.001589326 -0.001364576 0.002138649 0.000228071 -0.004679085 0.001249371 -0.000498914 -0.031647891 0.009192613 -0.024980297 0.037582995 -0.000645851 0.013279048 -0.005761984 -0.000098628 -0.009406472 0.000235375 0.005155876 0.009179699 0.001959381 0.004829940 -0.005399538 0.003057194 -0.000698448 0.005754559 0.002707743 -0.005438335 -0.002853588 0.005734111 0.004175541 -0.001957904 -0.000341758 -0.003020171 0.007038985 -0.005001806 -0.005411400 0.000512840 -0.001185118 0.001372305 -0.008309311 -0.000102609 0.001992550 -0.007753991 -0.000780997 0.007005183 0.003089875 -0.007214960 0.002719852 -0.001099246 -0.000541984 -0.001346686 0.007859112 0.000967033 -0.006784203 0.004775887 0.004350399 -0.000143462 0.003820151 0.001847275 -0.004645929 -0.004384962 -0.001478617 0.006731844 -0.000772026 0.005593100 0.001277083 0.001519536 -0.002578450 -0.004674386 0.003762545 -0.000519477 0.006454548 -0.004151254 0.037582995 0.009194896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.620618951869 -541.620636404216 -0.000017452346 -541.620636287125 0.000000117091 -541.620636452413 -0.000000165288 -541.620636473962 -0.000000021549 -541.620636478070 -0.000000004108 -541.620636478359 -0.000000000289 -541.620636478369 -0.000000000010 -541.620636478 8 5.388233482888e+02 -2.743222540347e+03 9.222540347889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.793369 -18.750204 -10.015480 -9.958206 -9.909821 -9.895494 -9.890751 -9.890334 -9.888144 -9.888128 -9.887665 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0.963236 0.963500 0.976195 1.018976 1.020337 1.047040 1.056220 1.078065 1.093838 1.100745 1.114173 1.117668 1.122968 1.137529 1.172773 1.191524 1.194348 1.212204 1.229408 1.262926 1.278517 1.377252 1.450367 1.472407 1.702532 1.778705 22.410229 22.486054 22.531827 22.601792 22.624709 22.628172 22.631339 22.671845 22.681798 22.689934 41.533769 41.566210 29.115512 29.117008 15.956137 15.960782 15.956740 15.957866 15.958353 15.956201 15.956300 15.958621 15.957493 15.958582 2.476965 2.801089 1.337747 1.503500 1.469186 1.402564 1.365553 1.609930 1.372474 1.531030 1.282977 1.385790 1.285967 1.246178 1.286020 1.251990 1.431257 1.052059 1.371790 1.288659 1.288542 1.334866 1.057618 1.154479 1.354271 1.348769 1.436065 1.267535 1.161677 1.741499 1.155594 1.518878 1.357851 2.293388 2.378324 2.307050 2.283252 1.145878 1.179475 0.970059 1.055145 1.024046 1.124776 1.076563 1.164182 1.167798 0.929875 0.983923 1.451052 1.080187 1.433481 1.352456 1.199232 1.235190 1.370444 1.180346 1.490056 1.420857 1.324884 1.176317 1.256399 1.280609 1.599993 1.158419 1.762777 1.351560 1.570586 1.426631 1.555138 1.472700 1.514108 1.673170 1.874922 1.135571 1.512677 1.507866 1.445311 1.685383 1.543655 1.410629 2.289391 1.942706 2.416352 2.696042 2.360084 2.240717 2.285624 2.262430 2.410122 2.550685 2.759209 1.708841 2.114822 2.044949 2.165104 1.867906 1.817753 2.429707 2.341142 2.525600 2.934331 2.856329 2.888642 2.859503 2.998042 2.869583 3.112699 3.066372 3.017501 2.826845 3.109141 2.765678 2.879615 2.655418 2.647594 2.714163 2.607388 2.636642 2.646479 2.622496 2.743835 2.746851 2.729987 2.708511 2.728981 2.708836 2.827805 2.742651 2.886767 3.077641 5.120071 5.326763 57.410526 57.413939 57.414529 57.412531 57.384318 57.397950 57.395542 57.364502 57.387219 57.386114 105.848565 105.840330 5.388233482888D+02 PT1396S 2017-06-11T16:17:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.241822 -0.208025 -0.143274 -0.458381 -0.451493 -0.410617 -0.407881 -0.396520 0.189633 0.038547 -0.706797 -0.725599 0.245863 0.228800 0.211572 0.212000 0.215116 0.206312 0.195676 0.199951 0.206502 0.204748 0.198891 0.225713 0.213443 0.233697 0.220220 0.221346 0.264226 0.218155 0.00000 -9.89549 -9.89075 -9.89033 -9.88814 -9.88813 -9.88766 -9.88764 -0.99366 -0.91763 -0.75559 -0.71939 -0.67856 -0.66623 -0.62609 -0.58443 -0.54561 -0.53434 -0.49598 -0.48249 -0.44765 -0.41725 -0.40668 -0.40109 -0.39040 -0.38575 -0.38092 -0.35710 -0.35347 -0.34726 -0.34461 -0.33037 -0.32199 -0.31473 -0.30898 -0.29953 -0.29576 -0.28474 -0.27313 -0.26496 -0.25790 -0.24615 -0.21554 -0.03733 0.06332 0.08228 0.09496 0.10507 0.10746 0.11015 0.11691 0.11960 0.12483 0.13345 0.14540 0.14877 0.15386 0.16454 0.17234 0.17957 0.18488 0.18762 0.19262 0.19314 0.19612 0.20182 0.20562 0.21357 0.21384 0.22012 0.22999 0.23535 0.26397 0.27140 0.27250 0.27783 0.29240 0.30217 0.30735 0.31475 0.32054 0.32730 0.33816 0.34586 0.35760 0.36649 0.37128 0.37865 0.39162 0.39666 0.42985 0.44272 0.45994 0.46768 0.48118 0.48921 0.49669 0.50316 0.51925 0.53177 0.55200 0.61165 0.68550 0.70199 0.72854 0.75337 0.76882 0.82219 0.83726 0.85500 0.86179 0.89895 0.94212 0.95038 0.96324 0.96350 0.97619 1.01898 1.02034 1.04704 1.05622 1.07806 1.09384 1.10075 1.11417 1.11767 1.12297 1.13753 1.17277 1.19152 1.19435 1.21220 1.22941 1.26293 1.27852 1.37725 1.45037 1.47241 1.70253 1.77871 22.41023 22.48605 22.53183 22.60179 22.62471 22.62817 22.63134 22.67184 22.68180 22.68993 41.53377 41.56621 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 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 -18.79337 -18.75020 -10.01548 -9.95821 -9.90982 -9.89549 -9.89075 -9.89033 -9.88814 -9.88813 -9.88766 -9.88764 -0.99366 -0.91763 -0.75559 -0.71939 -0.67856 -0.66623 -0.62609 -0.58443 -0.54561 -0.53434 -0.49598 -0.48249 -0.44765 -0.41725 -0.40668 -0.40109 -0.39040 -0.38575 -0.38092 -0.35710 -0.35347 -0.34726 -0.34461 -0.33037 -0.32199 -0.31473 -0.30898 -0.29953 -0.29576 -0.28474 -0.27313 -0.26496 -0.25790 -0.24615 -0.21554 -0.03733 0.06332 0.08228 0.09496 0.10507 0.10746 0.11015 0.11691 0.11960 0.12483 0.13345 0.14540 0.14877 0.15386 0.16454 0.17234 0.17957 0.18488 0.18762 0.19262 0.19314 0.19612 0.20182 0.20562 0.21357 0.21384 0.22012 0.22999 0.23535 0.26397 0.27140 0.27250 0.27783 0.29240 0.30217 0.30735 0.31475 0.32054 0.32730 0.33816 0.34586 0.35760 0.36649 0.37128 0.37865 0.39162 0.39666 0.42985 0.44272 0.45994 0.46768 0.48118 0.48921 0.49669 0.50316 0.51925 0.53177 0.55200 0.61165 0.68550 0.70199 0.72854 0.75337 0.76882 0.82219 0.83726 0.85500 0.86179 0.89895 0.94212 0.95038 0.96324 0.96350 0.97619 1.01898 1.02034 1.04704 1.05622 1.07806 1.09384 1.10075 1.11417 1.11767 1.12297 1.13753 1.17277 1.19152 1.19435 1.21220 1.22941 1.26293 1.27852 1.37725 1.45037 1.47241 1.70253 1.77871 22.41023 22.48605 22.53183 22.60179 22.62471 22.62817 22.63134 22.67184 22.68180 22.68993 41.53377 41.56621 0.58054 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09211 0.08687 0.00322 0.02171 0.01918 -0.00203 0.00419 -0.01656 0.00044 0.00765 0.02454 -0.02474 -0.00028 0.00931 -0.00086 0.01628 -0.01692 0.01240 -0.01225 -0.00480 -0.01889 0.01593 -0.00551 -0.00028 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85923 0.95150 0.91054 0.98445 1.21618 1.20582 0.17140 0.43107 0.41838 1.13252 0.85916 0.97516 0.85288 1.30115 1.03855 1.03918 0.44033 0.32064 0.28599 1.17429 0.81404 0.72380 0.60250 0.84994 0.87620 0.91019 0.02411 0.02572 0.14042 1.17429 0.81424 0.72181 0.63623 0.85552 0.87894 0.92578 0.07818 0.14213 0.21519 1.17431 0.81420 0.72368 0.63915 0.88148 0.87130 0.89751 0.11350 0.14137 0.17901 1.17430 0.81426 0.72268 0.62411 0.87266 0.88547 0.89535 0.10547 0.12436 0.17550 1.17430 0.81425 0.72357 0.62406 0.85537 0.88793 0.90964 0.06369 0.14710 0.19165 1.17431 0.81429 0.72351 0.62119 0.89071 0.85863 0.90292 0.14841 0.07030 0.18342 1.17468 0.81378 0.80646 0.27900 0.87872 0.75680 0.78699 0.05658 0.12950 0.11565 1.17451 0.81408 0.75047 0.53220 0.67861 0.95657 0.88710 0.01184 0.12193 0.02834 1.17423 0.81432 0.72655 0.69016 0.90148 0.92912 0.88654 0.17878 0.22775 0.15964 1.17424 0.81434 0.72722 0.68303 0.92586 0.89920 0.89209 0.22051 0.17962 0.17156 0.51195 0.25236 0.51086 0.26660 0.51462 0.27864 0.51453 0.26829 0.51211 0.27900 0.51469 0.28378 0.51362 0.29470 0.51332 0.29344 0.51456 0.28274 0.51521 0.28483 0.51302 0.29353 0.51299 0.25535 0.50810 0.28471 0.50939 0.25878 0.50862 0.26920 0.50803 0.27987 0.50897 0.23805 0.50835 0.27408 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 H H H H H H H H H H H H H H H H H H -0.281005 -0.245568 -0.141209 -0.442320 -0.435528 -0.394161 -0.391569 -0.387676 0.201836 0.044349 -0.688576 -0.687670 0.235688 0.222546 0.206738 0.217179 0.208882 0.201531 0.191670 0.193242 0.202701 0.199962 0.193443 0.231658 0.207190 0.231838 0.222179 0.212099 0.252981 0.217570 0.00000 1.23280914e-01 5.63748839e-01 -4.29473479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3133 1.4329 -1.0916 1.8284 -64.1301 -76.2589 -76.4381 1.0099 -0.2665 3.7782 8.1456 -3.9832 -4.1624 1.0099 -0.2665 3.7782 39.0946 -20.6612 -10.8533 -0.9201 -8.3651 0.2548 -1.6822 -4.2321 -7.6457 3.5520 -2998.9467 -505.4963 -358.6716 -29.6562 -27.1311 -20.6436 -10.4914 -44.5791 -12.4061 -607.2433 -583.9827 -150.9134 -4.8721 -21.9063 -9.0365 0 -541.6206365 6.219E-9 1.266E-5 6.0560441,-2.961384,-3.0946601,0.750806,-0.1981264,2.8089839 C01 [X(C10H18O2)] 0.1232809 0.5637488 -0.4294735 @ 0.000009131 -0.000004849 -0.000041046 -0.000015965 0.000022204 0.000002959 0.000029574 -0.000034700 -0.000024362 -0.000009543 -0.000001977 -0.000005315 -0.000011727 0.000019297 0.000025860 -0.000002605 0.000003559 0.000007820 0.000001445 0.000012435 0.000001302 0.000000696 0.000009850 -0.000005798 -0.000017335 0.000000273 0.000025217 0.000006702 -0.000035195 0.000024800 0.000034123 -0.000007239 -0.000014226 -0.000025183 -0.000015145 0.000009758 -0.000002052 0.000006500 0.000011333 -0.000002401 0.000009907 0.000007613 -0.000009199 0.000001167 0.000005772 0.000003913 0.000002839 -0.000003502 0.000002600 0.000001895 -0.000009311 -0.000001555 0.000006739 0.000000333 -0.000000542 0.000002224 0.000000334 0.000005078 -0.000000198 -0.000006082 0.000006791 0.000008271 -0.000014421 0.000000407 0.000005762 -0.000000333 0.000000434 0.000013389 -0.000002815 -0.000006681 0.000002349 0.000007498 -0.000010737 -0.000014814 0.000001296 -0.000008729 -0.000011404 0.000007756 0.000002492 -0.000007423 0.000002516 0.000007361 -0.000001184 -0.000009566 0.000007305 0.000006292 -0.000002007 0.000006200 -0.000000823 -0.000003382 152.1058 AuxInfo=1/0/N:11,12,8,6,7,4,5,10,3,9,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000081039 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,8,6,7,4,5,10,3,9,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8919.inp" -scrdir="/scratch/" chk=000081039-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081039 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000390 0.000090 0.068531 0.023159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.147138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.5245080548 156 360 156 47 47 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 0 152.1058 AuxInfo=1/0/N:11,12,8,6,7,4,5,10,3,9,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335912 0.000000 2.403721 2.478614 0.000000 3.703944 2.941131 1.548752 0.000000 3.184307 3.301812 1.562196 2.558898 0.000000 4.912851 4.439215 2.553583 1.546483 2.985573 0.000000 4.531642 4.686081 2.559923 2.987331 1.546087 2.551078 0.000000 5.337752 4.951212 2.995219 2.559392 2.555260 1.547521 1.547012 0.000000 1.399816 1.254932 1.521698 2.539016 2.511321 3.907790 3.888684 4.391156 0.000000 1.509744 2.790086 3.812742 4.975475 4.483839 6.308138 5.926405 6.735248 2.482730 0.000000 2.416345 4.191133 4.780523 5.988357 5.517872 7.208112 6.818825 7.713796 3.685559 1.530124 0.000000 2.476151 3.292433 4.445227 5.686814 4.626191 6.961039 6.126483 7.082137 3.183881 1.535543 2.572094 0.000000 2.438268 3.287562 1.107630 2.189570 2.172684 2.824954 2.806584 3.382805 2.138473 3.937687 4.567431 4.764373 0.000000 4.092977 2.686168 2.172794 1.106913 2.828056 2.190220 3.402020 2.850136 2.739135 5.172841 6.379311 5.693400 3.092137 0.000000 3.840437 3.091592 2.188630 1.106895 3.520750 2.190902 3.991299 3.518724 2.793248 4.998321 5.879519 5.949431 2.521654 1.775132 0.000000 2.928302 3.650441 2.197529 3.515940 1.106377 3.990149 2.193567 3.517292 2.739307 4.117826 5.022624 4.081295 2.489994 3.830117 4.358964 0.000000 3.629204 3.101374 2.186527 2.821645 1.108891 3.383857 2.182666 2.827876 2.725756 4.703991 5.942808 4.614954 3.083836 2.638848 3.831096 1.786572 0.000000 5.818313 5.039708 3.510508 2.183621 3.987326 1.107122 3.512658 2.191811 4.714114 7.145162 8.080666 7.829630 3.835692 2.508677 2.524700 5.035470 4.204318 0.000000 5.003095 4.985281 2.835799 2.183020 3.405987 1.110094 2.834114 2.179760 4.246091 6.459485 7.145599 7.251054 2.655949 3.101186 2.503452 4.233475 4.074170 1.779115 0.000000 4.601577 5.207342 2.832792 3.398637 2.180330 2.832326 1.109676 2.181589 4.218230 6.059852 6.724256 6.406641 2.625747 4.081215 4.224060 2.505177 3.095296 3.843677 2.663713 0.000000 5.263630 5.409818 3.519209 3.992122 2.182749 3.514028 1.107316 2.193124 4.688150 6.563709 7.481051 6.531398 3.812194 4.229438 5.039315 2.526666 2.504384 4.358021 3.844186 1.780314 0.000000 6.316449 6.048016 3.997447 3.518933 3.515592 2.192338 2.191421 1.107210 5.446007 7.750532 8.649638 8.107432 4.203947 3.860809 4.359078 4.359782 3.838968 2.537801 2.497779 2.503123 2.537439 0.000000 5.684666 4.886061 3.410722 2.840031 2.832056 2.180637 2.179573 1.109681 4.582510 6.961566 8.099702 7.156949 4.069593 2.682793 3.847821 3.841376 2.652720 2.500303 3.092259 3.093231 2.502160 1.780991 0.000000 2.114882 2.441735 4.051835 4.925898 4.924041 6.383259 6.379804 6.969934 2.579122 1.106206 2.192534 2.176715 4.316708 4.993087 4.790935 4.776106 5.008606 7.090076 6.619617 6.606074 7.085593 8.022402 7.106283 0.000000 3.397230 4.862707 5.784035 6.943654 6.487275 8.226701 7.842249 8.732921 4.568995 2.172150 1.105206 2.844339 5.643822 7.244813 6.798612 5.969782 6.812641 9.067379 8.206390 7.792941 8.465408 9.694038 9.057348 2.556176 0.000000 2.650819 4.373519 4.768220 5.821557 5.750651 7.004132 6.940127 7.700989 3.809408 2.182189 1.103402 3.523965 4.404040 6.328745 5.533998 5.395291 6.277717 7.819641 6.829657 6.750729 7.721025 8.595970 8.173059 2.525245 1.791983 0.000000 2.667463 4.775359 4.918130 6.279371 5.434754 7.343308 6.632410 7.695597 4.058134 2.180294 1.104352 2.824466 4.574050 6.755368 6.298044 4.764249 5.968670 8.301094 7.200563 6.429559 7.206121 8.564501 8.156577 3.107953 1.792154 1.790462 0.000000 3.442489 4.083736 5.500337 6.676523 5.718319 8.003791 7.225032 8.159202 4.160283 2.177230 2.844687 1.105569 5.811153 6.626336 6.862930 5.171241 5.644797 8.836967 8.302808 7.510238 7.605890 9.195273 8.192425 2.543959 2.670733 3.852999 3.197796 0.000000 2.743682 2.778235 4.186390 5.286033 4.220993 6.570443 5.751505 6.599664 2.945751 2.184699 3.521316 1.102942 4.747790 5.102573 5.658094 3.830379 3.965887 7.376546 7.018643 6.213591 6.098913 7.655156 6.520324 2.493298 3.847758 4.351341 3.828241 1.788084 0.000000 2.722200 3.991463 4.584917 5.985536 4.504490 7.094919 5.901235 7.047365 3.597787 2.183887 2.824092 1.104711 4.774003 6.096731 6.364138 3.733398 4.615155 8.050929 7.306649 6.088385 6.190829 8.003603 7.199219 3.096487 3.198136 3.826740 2.626872 1.791874 1.798025 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,8,6,7,4,5,10,3,9,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0481317 0.4218872 0.4038888 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= 5886 NPrTT= 29226 LenC2= 5509 LenP2D= 18546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.79D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.280478229704 -541.395408661924 -0.114930432220 -541.473705326319 -0.078296664394 -540.775633264370 0.698072061949 -541.552813950336 -0.777180685967 -541.611365593715 -0.058551643378 -541.620381438791 -0.009015845076 -541.620693988077 -0.000312549286 -541.620722436611 -0.000028448535 -541.620686553347 0.000035883264 -541.620686432614 0.000000120733 -541.620686746235 -0.000000313620 -541.620686819252 -0.000000073017 -541.620686846390 -0.000000027138 -541.620686847661 -0.000000001271 -541.620686847701 -0.000000000040 -541.620686847701 0.000000000000 -541.620686848 17 5.388231300931e+02 -2.743222180183e+03 9.222538551872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 1.08D+02 3.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 2.27D+01 1.71D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 4.11D-02 1.71D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.18D-05 2.72D-04. 41 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 8.28D-10 3.42D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 2.87D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.666 -1.653 101.103 -1.099 1.792 97.239 182.843 -2.396 164.483 -2.908 18.345 180.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1145.400S 2017-06-11T16:22:13.000+02:00 -18.79338 -18.75021 -10.01549 -9.95820 -9.90982 -9.89550 -9.89076 -9.89033 -9.88814 -9.88813 -9.88767 -9.88764 -0.99366 -0.91763 -0.75559 -0.71939 -0.67856 -0.66624 -0.62609 -0.58443 -0.54561 -0.53434 -0.49599 -0.48249 -0.44765 -0.41725 -0.40669 -0.40110 -0.39040 -0.38575 -0.38092 -0.35710 -0.35347 -0.34726 -0.34461 -0.33038 -0.32198 -0.31473 -0.30898 -0.29953 -0.29576 -0.28474 -0.27313 -0.26496 -0.25790 -0.24615 -0.21554 -0.03734 0.06333 0.08227 0.09495 0.10507 0.10746 0.11016 0.11691 0.11960 0.12482 0.13344 0.14538 0.14876 0.15387 0.16451 0.17234 0.17956 0.18487 0.18762 0.19262 0.19313 0.19612 0.20182 0.20562 0.21357 0.21384 0.22012 0.22999 0.23534 0.26397 0.27140 0.27250 0.27782 0.29241 0.30217 0.30736 0.31475 0.32054 0.32731 0.33816 0.34585 0.35763 0.36649 0.37125 0.37864 0.39161 0.39666 0.42985 0.44271 0.45993 0.46765 0.48117 0.48920 0.49670 0.50316 0.51924 0.53177 0.55199 0.61163 0.68547 0.70197 0.72853 0.75337 0.76881 0.82215 0.83726 0.85500 0.86179 0.89894 0.94211 0.95038 0.96324 0.96349 0.97620 1.01898 1.02032 1.04704 1.05622 1.07806 1.09384 1.10075 1.11417 1.11766 1.12296 1.13753 1.17277 1.19153 1.19434 1.21220 1.22939 1.26293 1.27851 1.37726 1.45037 1.47241 1.70253 1.77870 22.41022 22.48605 22.53182 22.60179 22.62471 22.62817 22.63134 22.67184 22.68180 22.68993 41.53376 41.56620 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 H H H H H H H H H H H H H H H H H H -0.280984 -0.245549 -0.141111 -0.442503 -0.435461 -0.394143 -0.391735 -0.387583 0.201620 0.044620 -0.688633 -0.687810 0.235673 0.222621 0.206774 0.217183 0.208878 0.201542 0.191681 0.193304 0.202739 0.199934 0.193428 0.231576 0.207195 0.231842 0.222200 0.212109 0.253009 0.217586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.280984 -0.245549 0.094561 -0.013107 -0.009400 -0.000920 0.004308 0.005778 0.201620 0.276196 -0.027397 -0.005106 0.00000 -1.21756342e-01 4.89528697e-01 5.12766464e-01 1.38665641e+02 -1.65318056e+00 1.01102812e+02 -1.09870236e+00 1.79203398e+00 9.72389627e+01 -0.0010 -0.0009 -0.0004 4.1860 13.4118 25.6259 27.5221 56.7139 76.4086 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 26.6013 56.1377 76.2330 86.7542 153.3722 191.2833 208.7934 221.1358 240.3421 245.9608 282.3510 334.0245 367.8612 396.4634 429.0918 444.0919 478.1171 501.8117 678.5603 719.1081 766.1314 785.1318 792.8094 839.7894 881.4487 889.8982 894.3132 921.7488 925.7217 934.2045 943.7122 1009.3997 1051.9735 1053.9525 1072.2829 1093.9986 1111.8557 1118.4532 1148.9326 1158.1652 1182.7170 1183.6508 1241.0182 1256.4726 1261.9383 1295.0683 1302.4175 1321.2477 1327.5509 1335.4941 1336.3195 1342.5136 1347.2565 1358.4580 1379.3589 1396.4466 1457.5348 1461.3833 1462.3060 1464.6166 1465.7997 1471.0275 1472.2254 1478.6288 1486.6702 1627.1723 2965.1444 2968.2062 2969.2971 2976.2856 2987.9858 2989.1361 2991.8063 3002.0833 3025.4882 3027.8250 3028.8309 3037.7313 3045.8332 3055.8338 3082.6394 3091.5783 3097.2038 3102.6604 3.4696 3.0766 3.7875 3.7414 3.1212 1.0326 1.9337 1.7288 2.6508 1.8025 3.1624 2.4922 2.1230 3.2581 2.9778 2.7481 2.7084 1.5949 5.9425 5.5773 3.5680 1.6591 2.0484 2.5028 1.7221 2.5313 1.5078 1.9847 1.2424 2.6439 1.4500 3.0267 1.8170 1.2699 1.3485 2.1797 2.1022 2.2140 2.3765 2.0518 1.6255 1.7691 1.3957 1.3032 1.2748 1.2515 1.2823 1.3537 1.3975 1.3724 1.3870 1.4791 1.5480 1.5997 1.2621 1.2358 1.0530 1.0859 1.0864 1.0853 1.0505 1.0812 1.0508 1.0924 1.0484 10.1437 1.0631 1.0592 1.0651 1.0620 1.0355 1.0618 1.0359 1.0828 1.0864 1.0982 1.0949 1.1023 1.1034 1.1023 1.0993 1.0987 1.1006 1.1005 0.0014 0.0057 0.0130 0.0166 0.0433 0.0223 0.0497 0.0498 0.0902 0.0642 0.1485 0.1638 0.1693 0.3017 0.3230 0.3193 0.3648 0.2366 1.6121 1.6993 1.2339 0.6026 0.7586 1.0399 0.7883 1.1810 0.7105 0.9935 0.6273 1.3595 0.7609 1.8169 1.1847 0.8311 0.9135 1.5371 1.5312 1.6318 1.8483 1.6216 1.3397 1.4603 1.2665 1.2122 1.1961 1.2368 1.2816 1.3923 1.4512 1.4422 1.4593 1.5707 1.6554 1.7393 1.4148 1.4199 1.3180 1.3663 1.3688 1.3717 1.3298 1.3785 1.3419 1.4072 1.3653 15.8239 5.5071 5.4980 5.5327 5.5429 5.4472 5.5895 5.4631 5.7499 5.8592 5.9316 5.9179 5.9931 6.0313 6.0644 6.1549 6.1869 6.2204 6.2416 0.5349 1.4167 0.3650 0.4603 2.7965 0.0987 3.3446 0.2108 0.0396 3.3391 4.5196 1.8081 0.7248 7.9389 0.2438 2.0594 1.5466 0.7813 6.0885 3.0514 5.4985 0.3263 0.5689 16.4572 1.2801 5.7731 12.8984 0.8208 2.4292 16.4796 1.1056 95.0951 6.2734 0.1834 17.1347 261.3164 12.1773 34.9276 71.0040 12.8744 10.3612 0.4239 30.3164 0.5119 1.2103 40.1489 27.9238 4.3161 3.2471 1.0048 2.4209 0.5187 4.6854 9.7795 33.9949 16.5702 5.9219 1.2430 10.1016 12.6043 2.1646 23.5764 5.8996 4.0789 20.2943 158.4442 37.0848 35.3914 34.6917 16.9454 15.9205 21.0784 24.7427 8.0995 7.3492 75.7575 62.3458 30.6788 17.2738 93.4323 5.6138 57.5950 20.4782 32.8137 8 8 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 -0.02 -0.03 0.02 0.03 0.18 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