Gaussian 09 GINC-KIMIK2023 CBGUSER 000094196 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.1054999999999 0 1 AuxInfo=1/0/N:15,14,17,13,11,10,18,12,16,9,8,4,6,3,2,7,5,1/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:30OOOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s8s10;s1s11;s4s13;s8;s5s8s9;s6s15;s7s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s15;s9;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20591.inp" -scrdir="/scratch/" chk=000094196.chk nprocshared=4 mem=7GB #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 000094196 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 R31 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 17 12 13 10 25 11 26 14 29 16 17 30 18 12 15 16 16 18 28 11 12 19 13 20 21 14 22 23 24 17 27 18 1.4369 1.4444 1.4129 0.9723 1.4273 0.9717 1.4168 0.9724 1.2329 1.3763 0.9728 1.2276 1.4353 1.3904 1.4142 1.4008 1.3867 1.0163 1.5141 1.519 1.0967 1.5225 1.0931 1.0966 1.5228 1.0961 1.0927 1.0949 1.3358 1.0799 1.4819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 14 17 12 12 15 16 16 18 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 8 8 10 1 1 1 11 11 14 4 4 4 13 13 23 8 8 17 5 5 8 6 6 15 7 7 9 1 2 3 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 29 30 15 16 16 18 28 28 11 12 19 12 19 19 10 13 20 13 20 20 8 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 17 27 27 8 9 9 15 18 18 9 17 17 109.1374 107.4668 109.0579 107.1538 107.6153 119.9177 119.9198 120.1624 126.9124 116.4473 116.6403 112.312 112.6299 108.4181 101.9708 109.7051 111.7246 110.2923 107.9486 107.7411 102.095 113.8815 114.6901 108.9631 106.5482 108.0896 112.4599 109.227 111.4057 105.9239 108.1492 106.7413 113.2859 112.4077 109.9536 108.6658 108.5368 108.2313 112.786 110.1727 108.3389 124.0889 117.6553 118.2557 123.7296 121.094 115.1764 123.3275 117.5281 119.1444 124.0581 121.4264 114.5155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 25 25 25 26 26 26 29 29 29 30 30 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 28 28 16 16 28 28 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 11 11 11 22 22 22 8 8 27 27 6 6 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 17 17 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 10 21 11 14 22 11 12 19 10 13 20 13 23 24 15 18 1 10 21 1 10 21 17 27 17 27 5 9 5 9 5 8 5 8 7 17 7 17 3 13 20 3 13 20 3 13 20 1 8 21 1 8 21 1 8 21 1 14 22 1 14 22 1 14 22 4 23 24 4 23 24 4 23 24 6 18 6 18 7 9 7 9 -132.9432 -11.3751 108.4658 -12.7745 108.9707 -132.7594 174.734 60.2793 -63.8799 -61.9367 48.8324 173.2095 179.229 -57.785 59.5917 179.9619 0.017 32.2518 -85.6483 150.1275 -147.747 94.3529 -29.8713 179.9648 -0.1527 -0.0364 179.8461 0.0339 -179.9801 -179.9648 0.0212 -179.9847 0.0289 -0.0368 179.9768 179.8796 -0.0596 -0.0682 179.9926 -43.4149 -157.95 77.8509 77.3938 -37.1413 -161.3404 -164.0613 81.4036 -42.7955 151.3093 -89.3727 33.6381 30.7221 150.0401 -86.9491 -86.3755 32.9424 155.9533 -84.722 156.8901 31.4873 31.525 -86.8629 147.7343 155.1816 36.7937 -88.6091 62.4427 -57.9469 -179.1385 179.5339 59.1443 -62.0473 -53.757 -174.1466 64.6618 -179.9413 0.0028 0.1769 -179.879 0.0483 179.9892 -179.899 0.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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= 8778 NPrTT= 45564 LenC2= 7932 LenP2D= 26434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.40D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00477 0.00527 0.00798 0.01100 0.01459 0.01468 0.01551 0.01635 0.01773 0.01933 0.01965 0.02129 0.02291 0.02510 0.02825 0.03487 0.03810 0.04025 0.04505 0.04996 0.05511 0.05614 0.05951 0.06122 0.06226 0.06536 0.06683 0.07138 0.07822 0.08288 0.10810 0.11124 0.13533 0.13574 0.15520 0.15654 0.16019 0.16028 0.16446 0.17010 0.17216 0.17664 0.19369 0.21752 0.22177 0.22990 0.23870 0.24967 0.25066 0.25086 0.25229 0.27378 0.29832 0.30455 0.30838 0.32927 0.33973 0.34071 0.34145 0.34215 0.34388 0.34464 0.35724 0.36021 0.36744 0.39271 0.39814 0.41547 0.42458 0.43115 0.43816 0.44916 0.45908 0.47412 0.49642 0.51227 0.52023 0.52849 0.52881 0.53638 0.56096 0.86100 0.88806 RFO step: Lambda=-1.08439586D-06. 1 2 3 0.00210015 0.00000182 0.00000000 0.00000204 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.71956 2.83135 2.73646 1.89522 2.74535 1.88533 2.76910 1.87051 2.41297 2.62570 1.88946 2.40430 2.85712 2.64946 2.63680 2.64926 2.66763 1.93744 2.93687 2.95471 2.09541 2.91224 2.09643 2.08946 2.90183 2.08014 2.10247 2.09991 2.59789 2.06722 2.77270 1.90819 1.84950 1.85732 1.91601 1.86892 2.11958 2.00702 2.15589 2.20701 2.02566 2.05041 1.89930 1.96765 1.94528 1.79959 1.93159 1.91534 1.92169 1.90758 1.92896 1.79773 1.94294 1.96089 1.91081 1.88552 1.91380 1.95012 1.87281 1.93078 1.82626 1.94234 1.83646 1.97157 1.94947 1.93064 1.86794 1.93445 1.94631 1.93792 1.88514 1.89190 2.09218 2.02529 2.16571 2.14468 2.13517 2.00332 2.14069 2.03095 2.11153 2.14547 2.14171 1.99601 -2.05663 0.07068 2.17623 -0.42215 1.71258 -2.47889 2.94669 0.96148 -1.20155 0.52104 2.48381 -1.63266 3.03016 -1.13749 0.97201 -3.11365 0.02211 0.04722 -2.04083 2.12308 -3.05584 1.13929 -0.97998 -3.09587 0.04567 0.00383 -3.13782 -0.06965 3.07721 3.11138 -0.02494 -3.11012 0.02624 0.01498 -3.13185 3.13424 -0.00610 0.00936 -3.13099 -0.60231 -2.63505 1.54321 1.49053 -0.54221 -2.64713 -2.74552 1.50493 -0.59999 2.34827 -1.83202 0.25336 0.30312 2.40601 -1.79179 -1.75545 0.34744 2.43282 -1.44765 2.72001 0.53027 0.59511 -1.52042 2.57302 2.68770 0.57217 -1.61757 0.91873 -1.19460 3.01645 2.96712 0.85378 -1.21835 -1.11620 3.05365 0.98151 -3.12912 0.01857 0.01253 -3.12297 -0.01028 3.13006 3.12558 -0.01726 -0.00005 -0.00015 -0.00008 0.00000 0.00008 0.00026 -0.00003 -0.00002 0.00014 0.00001 -0.00001 -0.00013 -0.00020 0.00003 -0.00010 -0.00005 0.00006 -0.00003 -0.00006 -0.00003 -0.00002 -0.00013 0.00003 0.00002 -0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00019 -0.00001 0.00006 0.00015 -0.00017 0.00003 -0.00004 -0.00002 0.00006 0.00010 -0.00005 -0.00004 -0.00003 0.00000 0.00003 0.00005 -0.00009 0.00004 0.00002 -0.00004 0.00002 0.00009 0.00000 0.00002 -0.00016 0.00004 0.00001 0.00004 -0.00007 0.00003 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00004 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00009 -0.00005 -0.00002 0.00005 0.00002 0.00003 0.00002 0.00003 0.00006 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00008 -0.00004 0.00002 -0.00007 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00001 -0.00004 -0.00004 0.00005 -0.00005 0.00004 -0.00001 0.00005 0.00004 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00003 0.00008 0.00010 0.00005 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00006 -0.00003 -0.00007 -0.00011 0.00009 -0.00011 -0.00002 0.00006 -0.00004 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00004 0.00000 -0.00002 0.00006 -0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00011 -0.00006 -0.00014 0.00011 0.00007 0.00015 0.00003 0.00008 0.00007 0.00000 -0.00010 -0.00009 0.00019 0.00002 -0.00009 -0.00011 -0.00004 0.00004 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1.90859 1.84911 1.85624 1.91601 1.86944 2.11953 2.00720 2.15572 2.20707 2.02531 2.05071 1.89958 1.96734 1.94517 1.79953 1.93192 1.91522 1.92175 1.90701 1.92963 1.79788 1.94286 1.96061 1.91069 1.88519 1.91459 1.94955 1.87334 1.93051 1.82658 1.94185 1.83719 1.97118 1.94929 1.93074 1.86767 1.93468 1.94676 1.93743 1.88506 1.89204 2.09227 2.02510 2.16582 2.14492 2.13475 2.00349 2.14054 2.03102 2.11161 2.14566 2.14171 1.99581 -2.05842 0.06793 2.17341 -0.41971 1.71447 -2.47670 2.94838 0.96323 -1.19933 0.52354 2.48621 -1.63056 3.02978 -1.13852 0.97163 -3.11473 0.02141 0.04411 -2.04309 2.12115 -3.05771 1.13828 -0.98066 -3.09476 0.04729 0.00359 -3.13754 -0.07069 3.07712 3.11162 -0.02377 -3.11103 0.02439 0.01481 -3.13295 3.13373 -0.00466 0.00809 -3.13030 -0.60307 -2.63524 1.54330 1.48952 -0.54265 -2.64730 -2.74654 1.50447 -0.60017 2.35035 -1.83065 0.25485 0.30505 2.40722 -1.79046 -1.75382 0.34836 2.43386 -1.44866 2.71962 0.53019 0.59399 -1.52092 2.57284 2.68643 0.57152 -1.61790 0.91937 -1.19378 3.01744 2.96756 0.85442 -1.21755 -1.11622 3.05382 0.98185 -3.12893 0.01836 0.01216 -3.12373 -0.00904 3.12936 3.12720 -0.01759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000057 0.009886 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630036e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 17 12 13 10 25 11 26 14 29 16 17 30 18 12 15 16 16 18 28 11 12 19 13 20 21 14 22 23 24 17 27 18 1.4391 1.4983 1.4481 1.0029 1.4528 0.9977 1.4653 0.9898 1.2769 1.3895 0.9999 1.2723 1.5119 1.402 1.3953 1.4019 1.4117 1.0252 1.5541 1.5636 1.1088 1.5411 1.1094 1.1057 1.5356 1.1008 1.1126 1.1112 1.3747 1.0939 1.4672 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 10 11 14 17 12 12 15 16 16 18 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 8 8 10 1 1 1 11 11 14 4 4 4 13 13 23 8 8 17 5 5 8 6 6 15 7 7 9 1 2 3 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 29 30 15 16 16 18 28 28 11 12 19 12 19 19 10 13 20 13 20 20 8 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 17 27 27 8 9 9 15 18 18 9 17 17 109.3315 105.9683 106.4163 109.7793 107.081 121.4432 114.994 123.5233 126.4523 116.0617 117.4796 108.8218 112.7379 111.4563 103.1087 110.6721 109.7408 110.1049 109.2965 110.521 103.0021 111.3223 112.3509 109.4814 108.0326 109.6528 111.7335 107.3043 110.6257 104.6372 111.2878 105.2216 112.9629 111.6964 110.6177 107.0251 110.8361 111.5152 111.0348 108.0103 108.3978 119.8732 116.0407 124.0861 122.881 122.3363 114.782 122.6523 116.365 120.9819 122.9263 122.711 114.3627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 12 12 12 25 25 25 26 26 26 29 29 29 30 30 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 28 28 16 16 28 28 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 20 20 20 1 1 1 11 11 11 22 22 22 8 8 27 27 6 6 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 17 17 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 8 10 21 11 14 22 11 12 19 10 13 20 13 23 24 15 18 1 10 21 1 10 21 17 27 17 27 5 9 5 9 5 8 5 8 7 17 7 17 3 13 20 3 13 20 3 13 20 1 8 21 1 8 21 1 8 21 1 14 22 1 14 22 1 14 22 4 23 24 4 23 24 4 23 24 6 18 6 18 7 9 7 -117.8364 4.0494 124.6888 -24.1873 98.1235 -142.03 168.8328 55.0888 -68.8435 29.8536 142.3118 -93.5447 173.6156 -65.1733 55.6921 -178.3988 1.2669 2.7055 -116.9311 121.6437 -175.0868 65.2766 -56.1486 -177.3804 2.6165 0.2193 -179.7838 -3.9904 176.3114 178.269 -1.4292 -178.1965 1.5035 0.8583 -179.4417 179.579 -0.3496 0.536 -179.3925 -34.5101 -150.977 88.4195 85.4008 -31.0661 -151.6696 -157.3067 86.2263 -34.3772 134.546 -104.9673 14.5163 17.3674 137.8542 -102.6622 -100.5801 19.9066 139.3902 -82.944 155.8453 30.3822 34.0971 -87.1136 147.4233 153.9938 32.7831 -92.68 52.6396 -68.4457 172.8299 170.0033 48.918 -69.8064 -63.9538 174.961 56.2365 -179.2854 1.064 0.7179 -178.9327 -0.5892 179.3395 179.0825 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 248.1054999999999 AuxInfo=1/0/N:15,14,17,13,11,10,18,12,16,9,8,4,6,3,2,7,5,1/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:30OOOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s8s10;s1s11;s4s13;s8;s5s8s9;s6s15;s7s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s15;s9;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586007 0.000000 2.998235 2.727248 0.000000 2.804895 5.697672 4.746339 0.000000 4.108419 3.318540 5.025927 6.668851 0.000000 4.848747 6.440167 7.472335 4.976528 5.460426 0.000000 6.103303 6.707287 8.381261 7.231181 4.604866 2.763481 0.000000 2.337759 3.199841 4.334724 4.470956 2.335889 3.679775 4.067963 0.000000 4.653956 4.754921 6.504295 6.554094 2.294799 3.662698 2.310099 2.376509 0.000000 2.369676 1.412851 2.414241 4.295900 3.553207 5.468472 6.240290 2.456219 4.515210 0.000000 2.368796 2.431624 1.427314 3.762818 4.837346 6.350129 7.510540 3.609422 5.871460 1.514064 0.000000 1.436930 2.440272 2.921205 4.025017 2.823186 4.831197 5.502875 1.435263 3.706739 1.518967 2.356624 0.000000 1.444422 3.625780 2.386355 2.389020 5.165148 5.674873 7.205717 3.446424 5.819806 2.361468 1.522532 2.347763 0.000000 2.403265 4.510493 3.724281 1.416814 6.034550 5.137107 7.131746 3.959163 6.181724 3.143880 2.543668 3.305364 1.522828 0.000000 2.695650 4.245190 5.181881 3.904127 3.575933 2.387214 3.548213 1.390392 2.709538 3.241131 4.191651 2.446177 3.678343 3.658297 0.000000 3.600858 3.539087 5.163526 5.876477 1.232887 4.227979 3.614838 1.414226 1.400806 3.337332 4.663245 2.466754 4.737653 5.354022 2.430885 0.000000 3.997408 5.291389 6.493437 4.875658 4.084752 1.376269 2.366445 2.408248 2.413366 4.440662 5.488538 3.697926 4.986695 4.792071 1.335840 2.852063 0.000000 4.918509 5.567832 7.157780 6.255127 3.594993 2.444468 1.227585 2.840426 1.386694 5.052785 6.312723 4.275447 6.032055 6.067591 2.430781 2.493686 1.481910 0.000000 2.864632 2.044003 3.342931 4.192385 3.982622 4.904776 5.853000 2.577981 4.435653 1.096681 2.148217 2.177880 2.770453 2.997084 2.962659 3.512784 4.022581 4.738947 0.000000 3.325994 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-857.5094 -645.9313 -341.7927 79.9822 0.9866 -15.1443 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 0 248.1054999999999 AuxInfo=1/0/N:15,14,17,13,11,10,18,12,16,9,8,4,6,3,2,7,5,1/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:30OOOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s8s10;s1s11;s4s13;s8;s5s8s9;s6s15;s7s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s15;s9;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580340 0.000000 3.041745 2.648019 0.000000 2.798418 5.716634 4.845057 0.000000 4.162957 2.774137 5.019824 6.237282 0.000000 4.970504 7.067931 7.798174 4.680643 5.522675 0.000000 6.277934 7.060618 8.636274 6.827091 4.706057 2.777351 0.000000 2.410039 3.453125 4.567803 4.103603 2.347752 3.695783 4.100953 0.000000 4.761677 4.814526 6.648483 6.090034 2.347520 3.676408 2.358816 2.356326 0.000000 2.430830 1.448070 2.465370 4.297007 2.929725 5.946277 6.378988 2.545850 4.363040 0.000000 2.405570 2.442199 1.452777 3.804763 4.460012 6.698043 7.607201 3.680471 5.765625 1.554124 0.000000 1.439128 2.508366 3.105804 3.882000 2.744904 4.967193 5.610305 1.511921 3.721945 1.563563 2.441775 0.000000 1.498284 3.652440 2.442378 2.413071 4.972233 5.831105 7.248298 3.444251 5.740566 2.422389 1.541090 2.396561 0.000000 2.504687 4.596185 3.779261 1.465347 5.563262 5.313297 6.984985 3.793521 5.851483 3.205588 2.565046 3.294301 1.535584 0.000000 2.728640 4.740316 5.438995 3.497610 3.635598 2.425230 3.640333 1.402032 2.759413 3.616521 4.426935 2.542275 3.730949 3.661412 0.000000 3.677355 3.470305 5.285738 5.434346 1.276887 4.246231 3.666283 1.395335 1.401927 3.058966 4.497960 2.452674 4.626095 4.991763 2.464446 0.000000 4.101114 5.782775 6.764256 4.489602 4.134164 1.389462 2.406071 2.403260 2.419585 4.766957 5.707489 3.798074 5.061092 4.787963 1.374746 2.857527 0.000000 5.035629 5.876473 7.370296 5.802374 3.667400 2.427784 1.272299 2.828770 1.411650 5.146570 6.364027 4.338692 6.022414 5.868244 2.473743 2.511942 1.467247 0.000000 3.027843 2.121586 3.395112 4.268387 2.963384 5.572527 5.895387 2.558325 4.027294 1.108842 2.204889 2.201240 2.894926 3.135938 3.467726 2.928076 4.430965 4.733156 0.000000 3.363159 2.957647 2.114532 4.099280 5.094992 7.222076 8.119587 4.432341 6.351670 2.213563 1.109382 3.391670 2.214945 2.678928 5.097600 5.161110 6.291995 6.923892 2.427372 0.000000 2.089014 2.548063 3.246383 4.805349 2.658433 5.591736 5.983695 2.122019 3.968899 2.210269 3.060079 1.105696 3.175054 4.294037 3.238245 2.670789 4.383233 4.745830 3.036048 4.091653 0.000000 2.079078 4.395961 2.530268 2.699984 5.888444 6.563259 8.164390 4.361737 6.703707 3.350924 2.200202 3.220362 1.100761 2.181768 4.561383 5.577147 5.900209 6.943997 3.947522 2.795246 3.773945 0.000000 2.847277 4.315412 4.159517 2.131867 4.983862 4.852108 6.247495 3.349374 5.133902 2.913584 2.754512 3.175615 2.195973 1.112577 3.262780 4.379890 4.239913 5.170319 2.480330 2.749889 4.267244 3.108926 0.000000 3.444530 5.109061 3.973865 2.139258 6.427648 6.299415 7.979992 4.834798 6.846592 3.838299 2.871819 4.221951 2.155926 1.111222 4.755444 5.963194 5.837314 6.890458 3.741396 2.604017 5.178593 2.471088 1.803619 0.000000 3.930337 1.002908 3.559509 6.162740 1.909519 6.805705 6.454868 3.195965 4.132331 1.975296 3.290735 2.615102 4.301140 5.163251 4.574002 2.844153 5.455039 5.326559 2.410719 3.846399 2.489802 5.109687 4.756784 5.801242 0.000000 3.532668 2.021149 0.997673 5.608888 4.574115 8.082066 8.601247 4.604332 6.463755 2.402339 1.981200 3.188577 3.204693 4.502627 5.672898 5.069486 6.935120 7.350929 3.370060 2.574509 3.120254 3.455720 4.693098 4.768151 2.914335 0.000000 2.270834 5.050264 5.192776 2.547121 4.470546 2.750213 4.579044 2.123441 3.849925 3.776759 4.198514 2.689056 3.167108 3.007302 1.093926 3.412269 2.184548 3.493815 3.749116 4.869691 3.459725 3.847788 2.897337 4.101030 5.082843 5.609301 0.000000 5.668973 5.213193 7.303727 7.083145 2.540305 4.506512 2.581182 3.275158 1.025249 5.001633 6.485192 4.516401 6.618743 6.766948 3.784571 2.068690 3.353384 2.092737 4.643466 7.029447 4.636330 7.594424 6.001337 7.725451 4.404236 7.003210 4.874465 0.000000 3.745403 6.466536 5.687602 0.989833 6.888062 4.726781 6.996892 4.754040 6.523686 5.027492 4.563772 4.719322 3.286914 2.026985 3.991605 6.019734 4.760368 6.086965 4.822930 4.680845 5.693303 3.577244 2.440917 2.392780 6.895522 6.449624 3.104262 7.504455 0.000000 5.868893 7.687537 8.635370 5.651311 5.869077 0.999862 2.220292 4.337685 3.758408 6.656400 7.527265 5.719421 6.753118 6.228924 3.216354 4.616910 1.935575 2.362283 6.216447 8.028986 6.282937 7.522922 5.680780 7.199072 7.325897 8.852208 3.700377 4.416951 5.647511 0.000000 0.6626998 0.3028633 0.2203368 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= 199 199 199 199 199 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 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= 8778 NPrTT= 45564 LenC2= 7916 LenP2D= 26315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.81D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -984.612349057405 -984.260213518190 0.352135539215 -984.884641638847 -0.624428120657 -984.932932343008 -0.048290704161 -985.013278911624 -0.080346568617 -985.020411416502 -0.007132504878 -985.021939288741 -0.001527872239 -985.022065484807 -0.000126196065 -985.022079888152 -0.000014403346 -985.022200192600 -0.000120304448 -985.022199431082 0.000000761518 -985.022200556263 -0.000001125181 -985.022200562048 -0.000000005785 -985.022200617005 -0.000000054957 -985.022200622218 -0.000000005212 -985.022200622273 -0.000000000055 -985.022200622266 0.000000000008 -985.022200622268 -0.000000000002 -985.022200622 18 9.822876206291e+02 -5.223343961991e+03 1.799285047060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53094694e-01 -1.05672760e+00 -1.01755588e+00 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012625303 -0.002144983 0.024145632 -0.016217739 0.017985924 -0.005260128 -0.027935456 0.013465736 -0.007527490 0.005338500 -0.011952161 0.028073637 -0.016632278 0.041983726 0.006939708 -0.017233173 -0.007209090 -0.000124021 0.060447659 -0.008659296 -0.008256814 0.039282784 0.001217495 0.000577656 -0.004559353 -0.002204438 -0.000044152 0.000306866 -0.001828391 -0.013918130 -0.007251176 -0.002239395 0.002980797 -0.003334896 0.003355549 0.010299880 -0.005512204 -0.028861770 -0.016130644 -0.012561017 0.004303295 -0.008812283 -0.028710369 -0.011801924 -0.003738217 0.001966800 -0.026872335 -0.001384808 0.027847621 0.015605480 -0.000311445 -0.045777849 -0.014124295 0.003039510 0.006657451 -0.011837664 -0.002547366 -0.004087999 0.000433811 -0.001880056 0.004800786 0.011099188 -0.001303874 -0.006180074 -0.001229959 -0.000505489 0.006906195 0.010429654 -0.010988123 -0.011103553 0.005176137 -0.009220090 0.014614017 0.012411239 -0.001148185 0.005412749 0.006530308 0.015521486 -0.007927133 -0.002591036 0.004416043 0.002617465 0.007498238 0.001419720 0.003480743 -0.017233962 -0.002119063 0.022719328 -0.000705081 -0.002193690 0.060447659 0.015101244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -985.069905714792 -985.069984257961 -0.000078543168 -985.069982183942 0.000002074019 -985.069985199942 -0.000003016000 -985.070069201019 -0.000084001077 -985.070068765656 0.000000435362 -985.070069464809 -0.000000699152 -985.070069532188 -0.000000067380 -985.070069595336 -0.000000063147 -985.070069598070 -0.000000002734 -985.070069598238 -0.000000000169 -985.070069598221 0.000000000018 -985.070069598228 -0.000000000007 -985.070069598 13 9.808730258438e+02 -5.197259807385e+03 1.787417513359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1.13241 0.85929 0.94822 0.92255 1.10122 1.11703 1.19028 0.30354 0.30214 0.37850 1.13228 0.85954 0.93746 0.91231 1.14108 0.96947 1.34663 0.38718 0.25552 0.52652 1.13233 0.85947 0.94391 0.91717 1.20745 1.02191 1.21640 0.44849 0.24626 0.44673 1.13236 0.85948 0.94540 0.92227 1.30180 1.00189 1.12990 0.49127 0.23518 0.42063 1.13246 0.85928 0.96156 0.87586 1.23807 1.04526 1.11260 0.42431 0.25437 0.42044 1.13230 0.85944 0.94989 0.89835 1.06801 1.08423 1.30265 0.26584 0.34439 0.50633 1.13254 0.85916 0.97344 0.87071 1.03142 1.27883 1.05772 0.23309 0.44863 0.38771 1.15920 0.83101 0.82946 0.69371 0.98719 0.97730 1.12343 0.14895 0.03778 0.39029 1.15918 0.83107 0.83149 0.72486 0.98426 1.00182 1.13565 0.11842 0.15069 0.43866 1.17443 0.81406 0.74156 0.55595 0.89727 0.74293 0.91450 0.11653 0.05707 0.18041 1.17442 0.81405 0.74068 0.57666 0.83468 0.84406 0.87952 0.09506 0.03793 0.14138 1.17451 0.81397 0.75355 0.56146 0.75154 0.83725 0.92669 0.00982 0.11500 0.12792 1.17449 0.81392 0.75222 0.54764 0.79975 0.89859 0.84171 0.11172 0.00971 0.10250 1.17440 0.81426 0.74295 0.62139 0.92341 0.79479 0.87233 0.19465 0.08647 0.13460 1.17431 0.81416 0.75805 0.49834 0.94816 0.84377 0.81702 0.04722 0.07612 0.20473 1.17439 0.81443 0.78897 0.12485 0.84442 0.86166 0.81450 0.08858 0.06883 0.15545 1.17428 0.81413 0.76052 0.33517 0.92128 0.79015 0.87200 -0.03521 0.03003 0.20595 1.17447 0.81410 0.78917 0.21793 0.87369 0.86013 0.78149 0.07047 0.16630 0.17529 0.51436 0.24626 0.51491 0.25955 0.50986 0.19887 0.51099 0.19924 0.51547 0.28688 0.51228 0.26886 0.45567 0.14774 0.46816 0.15517 0.49225 0.16127 0.47937 0.15272 0.48703 0.15673 0.46582 0.14807 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.255162 -0.467979 -0.440112 -0.440181 -0.324222 -0.411447 -0.273252 -0.178340 -0.376115 -0.194701 -0.138432 -0.071706 -0.052255 -0.359248 -0.181878 0.263915 0.131695 0.076955 0.239378 0.225535 0.291277 0.289768 0.197647 0.218863 0.396590 0.376664 0.346483 0.367911 0.356239 0.386108 0.00000 -2.34828767e-01 -5.34115251e-01 -1.27413466e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5969 -1.3576 -3.2385 3.5619 -119.8702 -103.6341 -105.0610 9.8278 9.1406 9.2002 -10.3484 5.8877 4.4607 9.8278 9.1406 9.2002 -0.9664 -10.5389 0.8855 1.8273 -7.0392 -11.1467 6.7179 9.2981 -16.4368 -17.7844 -4418.9302 -1594.5773 -289.5670 207.8629 174.5090 159.9332 143.4982 50.3587 48.9610 -810.0309 -697.0555 -330.2937 26.3576 15.0087 55.2487 0 -985.0700696 3.386E-9 1.01E-4 -7.6937904,4.3773343,3.3164561,7.3067059,6.7957797,6.840143 C01 [X(C9H12N2O7)] -0.2348288 -0.5341153 -1.2741347 @ -0.000037926 -0.000076231 -0.000284419 0.000142474 -0.000050548 0.000065685 -0.000205092 -0.000295460 0.000228432 0.000003515 0.000038637 0.000011385 -0.000071005 0.000115349 -0.000046654 0.000000124 0.000015895 0.000007072 -0.000156689 -0.000025128 -0.000072591 -0.000188539 0.000077335 -0.000172592 -0.000026744 0.000066900 -0.000143907 -0.000118418 -0.000028297 -0.000055490 0.000141053 -0.000002913 -0.000061177 0.000150200 -0.000034043 0.000238860 0.000017284 0.000137451 0.000160624 0.000021408 -0.000034435 -0.000018741 0.000024835 -0.000145418 0.000059663 0.000043475 -0.000195004 0.000156148 0.000007415 0.000054906 -0.000088697 0.000195648 -0.000024392 0.000231081 -0.000000488 0.000046304 0.000006783 0.000057727 -0.000022180 -0.000051922 -0.000024624 0.000030577 -0.000001793 -0.000034878 0.000023108 -0.000016571 -0.000008493 0.000033073 0.000041644 -0.000016545 0.000028309 -0.000011777 0.000013919 -0.000002183 -0.000058299 0.000137231 0.000228646 -0.000095476 0.000008389 0.000061709 -0.000030705 -0.000047733 -0.000000909 0.000005568 -0.000017348 0.000017075 0.000003330 -0.000010176 -0.000038133 -0.000005463 248.1054999999999 AuxInfo=1/0/N:15,14,17,13,11,10,18,12,16,9,8,4,6,3,2,7,5,1/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:30OOOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s8s10;s1s11;s4s13;s8;s5s8s9;s6s15;s7s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s15;s9;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000094196 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H12N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.1054999999999 0 1 AuxInfo=1/0/N:15,14,17,13,11,10,18,12,16,9,8,4,6,3,2,7,5,1/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:30OOOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s8s10;s1s11;s4s13;s8;s5s8s9;s6s15;s7s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s15;s9;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21395.inp" -scrdir="/scratch/" chk=000094196-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094196 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000424 0.000140 0.072088 0.022656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172934e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1443.8991960452 204 480 204 68 68 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 0 248.1054999999999 AuxInfo=1/0/N:15,14,17,13,11,10,18,12,16,9,8,4,6,3,2,7,5,1/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:30OOOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s8s10;s1s11;s4s13;s8;s5s8s9;s6s15;s7s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s15;s9;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580339 0.000000 3.041745 2.648019 0.000000 2.798418 5.716634 4.845058 0.000000 4.162956 2.774137 5.019824 6.237282 0.000000 4.970504 7.067931 7.798174 4.680642 5.522675 0.000000 6.277933 7.060619 8.636274 6.827090 4.706057 2.777351 0.000000 2.410039 3.453125 4.567803 4.103603 2.347752 3.695783 4.100953 0.000000 4.761677 4.814527 6.648484 6.090034 2.347520 3.676408 2.358816 2.356327 0.000000 2.430829 1.448070 2.465370 4.297007 2.929725 5.946277 6.378988 2.545849 4.363040 0.000000 2.405570 2.442199 1.452777 3.804763 4.460012 6.698043 7.607201 3.680470 5.765625 1.554124 0.000000 1.439128 2.508366 3.105805 3.882000 2.744904 4.967192 5.610305 1.511920 3.721945 1.563563 2.441775 0.000000 1.498285 3.652439 2.442378 2.413072 4.972233 5.831105 7.248298 3.444251 5.740567 2.422389 1.541089 2.396561 0.000000 2.504687 4.596185 3.779262 1.465347 5.563262 5.313296 6.984985 3.793520 5.851483 3.205588 2.565046 3.294300 1.535583 0.000000 2.728639 4.740316 5.438995 3.497610 3.635598 2.425230 3.640333 1.402032 2.759414 3.616521 4.426934 2.542274 3.730949 3.661411 0.000000 3.677355 3.470306 5.285738 5.434346 1.276887 4.246231 3.666283 1.395335 1.401928 3.058966 4.497959 2.452673 4.626094 4.991762 2.464446 0.000000 4.101114 5.782774 6.764256 4.489601 4.134164 1.389463 2.406071 2.403260 2.419586 4.766956 5.707488 3.798073 5.061092 4.787962 1.374746 2.857526 0.000000 5.035629 5.876474 7.370297 5.802374 3.667400 2.427784 1.272299 2.828770 1.411650 5.146570 6.364027 4.338693 6.022415 5.868244 2.473744 2.511942 1.467248 0.000000 3.027842 2.121586 3.395113 4.268388 2.963384 5.572527 5.895386 2.558324 4.027294 1.108843 2.204890 2.201240 2.894926 3.135938 3.467726 2.928075 4.430964 4.733156 0.000000 3.363160 2.957647 2.114533 4.099280 5.094993 7.222077 8.119587 4.432341 6.351671 2.213563 1.109383 3.391670 2.214944 2.678928 5.097600 5.161110 6.291995 6.923893 2.427372 0.000000 2.089014 2.548063 3.246383 4.805349 2.658432 5.591736 5.983695 2.122019 3.968899 2.210268 3.060080 1.105696 3.175054 4.294037 3.238245 2.670789 4.383233 4.745830 3.036048 4.091654 0.000000 2.079078 4.395960 2.530268 2.699985 5.888444 6.563259 8.164390 4.361737 6.703707 3.350923 2.200202 3.220362 1.100761 2.181768 4.561383 5.577146 5.900208 6.943997 3.947522 2.795245 3.773945 0.000000 2.847277 4.315412 4.159517 2.131867 4.983862 4.852107 6.247494 3.349374 5.133902 2.913585 2.754513 3.175615 2.195973 1.112578 3.262780 4.379889 4.239912 5.170318 2.480330 2.749890 4.267245 3.108926 0.000000 3.444530 5.109060 3.973866 2.139258 6.427648 6.299415 7.979991 4.834797 6.846592 3.838299 2.871819 4.221950 2.155925 1.111222 4.755444 5.963193 5.837314 6.890458 3.741396 2.604016 5.178593 2.471088 1.803619 0.000000 3.930337 1.002909 3.559510 6.162740 1.909519 6.805705 6.454868 3.195966 4.132331 1.975296 3.290735 2.615102 4.301140 5.163251 4.574003 2.844153 5.455039 5.326559 2.410718 3.846400 2.489801 5.109687 4.756784 5.801242 0.000000 3.532668 2.021149 0.997673 5.608889 4.574115 8.082066 8.601248 4.604332 6.463756 2.402339 1.981201 3.188577 3.204693 4.502627 5.672899 5.069487 6.935120 7.350929 3.370061 2.574509 3.120255 3.455720 4.693099 4.768152 2.914335 0.000000 2.270834 5.050265 5.192777 2.547121 4.470546 2.750212 4.579044 2.123441 3.849925 3.776759 4.198514 2.689056 3.167109 3.007302 1.093926 3.412269 2.184548 3.493816 3.749117 4.869691 3.459725 3.847788 2.897337 4.101029 5.082843 5.609302 0.000000 5.668972 5.213193 7.303727 7.083145 2.540305 4.506512 2.581182 3.275158 1.025248 5.001632 6.485192 4.516400 6.618743 6.766947 3.784571 2.068690 3.353384 2.092736 4.643465 7.029447 4.636330 7.594423 6.001337 7.725451 4.404235 7.003211 4.874465 0.000000 3.745403 6.466536 5.687603 0.989833 6.888063 4.726781 6.996892 4.754039 6.523687 5.027492 4.563772 4.719321 3.286915 2.026984 3.991605 6.019733 4.760368 6.086966 4.822930 4.680845 5.693303 3.577244 2.440917 2.392779 6.895522 6.449624 3.104262 7.504455 0.000000 5.868893 7.687537 8.635370 5.651311 5.869077 0.999862 2.220291 4.337685 3.758408 6.656400 7.527265 5.719420 6.753118 6.228924 3.216354 4.616909 1.935576 2.362282 6.216447 8.028986 6.282936 7.522922 5.680780 7.199072 7.325897 8.852209 3.700377 4.416951 5.647512 0.000000 C9H12N2O7 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 0 248.1054999999999 AuxInfo=1/0/N:15,14,17,13,11,10,18,12,16,9,8,4,6,3,2,7,5,1/CRV:1.3,3.3,7.3,9.3,16.1,17.1/rA:30OOOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s8s10;s1s11;s4s13;s8;s5s8s9;s6s15;s7s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s15;s9;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6626998 0.3028633 0.2203368 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= 8778 NPrTT= 45564 LenC2= 7916 LenP2D= 26315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.81D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -984.682908501018 -984.744599860857 -0.061691359839 -984.865102559474 -0.120502698617 -983.881330513627 0.983772045847 -984.991678090871 -1.110347577244 -985.051852441556 -0.060174350685 -985.068739294075 -0.016886852519 -985.069965181540 -0.001225887464 -985.070048610240 -0.000083428701 -985.070060181667 -0.000011571427 -985.070066450705 -0.000006269038 -985.070044228871 0.000022221833 -985.070044359248 -0.000000130377 -985.070044377897 -0.000000018649 -985.070044626013 -0.000000248116 -985.070044665041 -0.000000039027 -985.070044665884 -0.000000000844 -985.070044665970 -0.000000000086 -985.070044665992 -0.000000000022 -985.070044666 19 9.808730122315e+02 -5.197259422357e+03 1.787417169415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 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= 9.94D-15 1.08D-09 XBig12= 4.23D+02 1.60D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 2.40D+02 2.55D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 6.98D-01 8.57D-02. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 8.22D-04 2.93D-03. 78 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 1.90D-07 3.42D-05. 12 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 2.79D-11 9.91D-07. 2 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 4.51D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.646 11.317 144.221 7.354 0.043 80.149 351.237 38.238 275.307 32.333 -7.690 138.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2020.300S 2017-06-21T11:27:16.000+02:00 -18.80852 -18.79881 -18.78503 -18.78095 -18.77850 -18.77438 -18.76466 -14.09348 -14.08412 -10.07248 -10.04111 -10.02052 -9.99453 -9.98608 -9.97877 -9.97725 -9.97547 -9.97469 -1.01876 -1.00090 -0.99040 -0.96982 -0.96010 -0.95059 -0.93158 -0.91693 -0.87954 -0.74703 -0.73805 -0.70695 -0.65496 -0.65066 -0.61478 -0.58098 -0.56672 -0.54377 -0.52801 -0.50647 -0.49704 -0.48358 -0.47883 -0.46774 -0.45975 -0.45195 -0.43383 -0.42836 -0.41615 -0.40489 -0.40018 -0.38731 -0.38538 -0.37230 -0.36280 -0.34790 -0.33487 -0.32791 -0.31857 -0.30357 -0.30113 -0.28912 -0.27256 -0.26987 -0.25419 -0.24883 -0.24492 -0.24103 -0.22991 -0.20587 -0.09240 -0.06008 0.00137 0.01582 0.02457 0.03929 0.04664 0.05003 0.05445 0.07521 0.08059 0.09394 0.10014 0.10922 0.11413 0.12105 0.12862 0.13073 0.13700 0.13869 0.14612 0.16601 0.17418 0.18788 0.19023 0.19391 0.20707 0.21438 0.21636 0.23015 0.25024 0.25421 0.26227 0.26842 0.27811 0.29028 0.29597 0.30279 0.31896 0.32805 0.33030 0.33851 0.34469 0.35320 0.35760 0.36272 0.38514 0.39893 0.40640 0.40774 0.41941 0.42563 0.44629 0.45295 0.46066 0.47863 0.48929 0.49417 0.51104 0.52093 0.52943 0.54892 0.58258 0.60773 0.61800 0.62993 0.63643 0.65757 0.68125 0.68681 0.72032 0.73932 0.75604 0.76542 0.77695 0.78053 0.78682 0.79296 0.79670 0.81035 0.81265 0.82688 0.83606 0.87926 0.89453 0.90747 0.92142 0.92961 0.93570 0.94004 0.95703 0.97024 0.98326 1.01219 1.02724 1.03679 1.05096 1.06914 1.08959 1.10702 1.11715 1.13144 1.14888 1.17192 1.19836 1.20242 1.26747 1.31478 1.35279 1.41592 1.50745 1.63938 1.64832 1.66982 1.70263 1.72844 1.77094 1.80446 22.26563 22.36140 22.41876 22.48193 22.51204 22.54120 22.58641 22.61713 22.67522 31.42502 31.45665 41.45619 41.49873 41.50805 41.52149 41.53051 41.54560 41.55019 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.255235 -0.468042 -0.440124 -0.440183 -0.324249 -0.411460 -0.273220 -0.178394 -0.376052 -0.194469 -0.138483 -0.071900 -0.052015 -0.359181 -0.182014 0.263920 0.131827 0.076865 0.239359 0.225549 0.291318 0.289689 0.197602 0.218842 0.396595 0.376671 0.346515 0.367916 0.356233 0.386117 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 15 16 17 18 O O O O O O O N N C C C C C C C C C -0.255235 -0.071447 -0.063453 -0.083950 -0.324249 -0.025343 -0.273220 -0.178394 -0.008136 0.044890 0.087065 0.219418 0.237673 0.057264 0.164502 0.263920 0.131827 0.076865 0.00000 -1.33816976e-01 4.76470448e-01 1.31099258e+00 1.81646048e+02 1.13171563e+01 1.44221159e+02 7.35378577e+00 4.26652492e-02 8.01494151e+01 -11.2027 -4.2359 0.0006 0.0007 0.0014 8.2492 31.1078 46.8642 63.6444 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 30.9660 46.8513 63.6303 92.2396 113.6738 148.6076 162.0125 183.7522 196.7059 248.1556 269.7238 278.2830 286.8649 299.5422 319.0491 335.5855 370.2766 391.6518 393.0554 409.7399 469.8923 479.9882 515.2023 535.0198 544.0692 596.1182 624.7521 674.9744 683.4424 693.3789 714.3255 714.8234 741.2203 771.5871 784.7816 799.9271 868.5065 893.9992 909.3495 963.6442 975.2953 991.1161 1028.7289 1039.7451 1053.6923 1065.6719 1075.5610 1094.9001 1176.8324 1180.8599 1197.5598 1209.3061 1226.7618 1228.8363 1239.2061 1253.6648 1255.0239 1280.3324 1312.4602 1323.6769 1331.5693 1336.1167 1352.3536 1380.4782 1386.3569 1389.9203 1419.3191 1437.9334 1467.3686 1603.8649 1614.9680 1671.0498 2932.4291 2973.5397 2988.8838 2995.2857 3031.8614 3100.8076 3166.9037 3367.9451 3430.2918 3460.6719 3525.0492 3575.8426 6.7286 6.7877 6.9873 7.8499 4.5124 8.6087 5.0638 5.1264 7.6377 6.2267 4.8917 1.6996 3.2134 2.5631 8.1925 5.7715 7.5025 9.0237 6.2379 4.0431 3.3254 2.5002 1.7701 1.0822 5.1518 6.6279 4.8041 1.9743 1.7972 2.6803 4.6230 5.3085 7.6908 2.0593 5.0733 3.9738 3.3513 2.8498 1.4189 4.4650 2.1470 3.1571 3.8091 7.0750 4.0548 3.7491 2.5203 3.4318 1.2009 3.1098 1.2330 1.8765 2.2579 1.5466 1.2508 2.0254 1.2360 1.2408 1.3614 1.2471 1.5831 1.2030 1.4495 1.5960 1.6137 2.2099 1.4477 4.3755 1.0781 11.4462 4.4788 6.4275 1.0567 1.0861 1.1016 1.0871 1.0866 1.0885 1.0956 1.0651 1.0642 1.0648 1.0773 1.0668 0.0038 0.0088 0.0167 0.0394 0.0344 0.1120 0.0783 0.1020 0.1741 0.2259 0.2097 0.0776 0.1558 0.1355 0.4913 0.3830 0.6060 0.8155 0.5678 0.3999 0.4326 0.3394 0.2768 0.1825 0.8985 1.3877 1.1048 0.5300 0.4946 0.7592 1.3898 1.5982 2.4895 0.7223 1.8409 1.4982 1.4894 1.3420 0.6913 2.4429 1.2032 1.8272 2.3751 4.5064 2.6524 2.5085 1.7178 2.4240 0.9799 2.5550 1.0418 1.6168 2.0021 1.3760 1.1317 1.8755 1.1470 1.1984 1.3817 1.2875 1.6538 1.2653 1.5619 1.7920 1.8274 2.5153 1.7183 5.3304 1.3677 17.3479 6.8824 10.5748 5.3535 5.6582 5.7980 5.7467 5.8848 6.1664 6.4742 7.1184 7.3776 7.5133 7.8875 8.0366 0.2442 1.4362 6.1202 3.1679 6.3215 4.1122 9.4915 6.7061 2.5294 20.1914 17.1706 113.4405 48.0280 27.5176 6.0753 13.3691 1.2790 9.1167 3.6013 12.4887 81.1314 58.0386 59.0056 127.9323 28.8617 23.3492 7.9669 78.4378 48.2756 3.5404 28.5848 5.3837 1.6750 140.2513 38.6444 30.8247 3.9235 7.4963 46.0441 48.0309 32.7634 87.6724 47.2831 123.4441 63.1453 101.2535 24.0548 32.0210 0.5981 5.1808 53.1012 355.6481 41.8915 7.7702 86.7536 108.6081 5.7519 7.8336 36.4285 10.8268 108.9341 40.1078 11.0611 75.3685 121.3155 43.5368 0.9728 23.4860 6.2569 217.6866 607.6670 109.5865 45.6238 13.0023 75.8528 66.8907 11.2563 14.0571 56.5145 222.5036 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