Gaussian 09 GINC-KIMIK2026 CBGUSER 000223037 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.19009999999986 0 1 AuxInfo=1/0/N:21,20,10,11,13,16,7,8,18,19,12,14,9,17,15,6,4,5,3,2,1/E:(3,4)(7,8)(9,10)(17,18)/CRV:5.3,6.3,9.2,10.2,11.3,12.2,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OON1N1N1CCCC3CCC3C3C2C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s3s6;s1s12;s13;s2s15s16;s4s10;s5s11;s1;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30177.inp" -scrdir="/scratch/" chk=000223037.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223037 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 20 20 20 21 21 21 15 20 17 21 14 18 19 7 8 9 14 10 22 23 11 24 25 12 13 18 26 27 19 28 29 15 30 16 31 17 17 32 33 34 35 36 37 38 1.3857 1.4563 1.3863 1.4563 1.1543 1.1553 1.1553 1.5547 1.5548 1.5268 1.4762 1.5354 1.1103 1.1101 1.5354 1.1102 1.11 1.4043 1.4012 1.4533 1.1184 1.1172 1.4533 1.1173 1.1184 1.3979 1.0905 1.3981 1.0912 1.4153 1.3982 1.0912 1.0959 1.0935 1.0958 1.0956 1.0935 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 15 17 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 11 11 24 6 6 12 7 7 7 18 18 26 8 8 8 19 19 28 9 9 15 9 9 16 1 1 12 13 13 17 2 2 15 1 1 1 33 33 34 2 2 2 36 36 37 1 2 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 13 13 13 15 15 15 16 16 16 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 14 9 14 14 10 22 23 22 23 23 11 24 25 24 25 25 12 13 13 18 26 27 26 27 27 19 28 29 28 29 29 15 30 30 16 31 31 12 17 17 17 32 32 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 114.3997 114.0753 108.8251 110.4728 107.5588 110.3261 107.6564 111.8855 112.4873 109.7227 109.4827 109.7488 109.6037 105.5613 112.4978 109.7575 109.3994 109.719 109.6653 105.5671 118.4215 122.0087 119.5666 110.8881 110.3929 110.7365 109.6215 109.604 105.4552 110.8838 110.6999 110.4575 109.648 109.5991 105.4081 120.0222 121.6426 118.3352 120.7214 121.1242 118.1522 116.2602 123.448 120.1238 119.8911 120.9231 119.1857 123.2272 116.9665 119.6422 111.0875 108.9324 102.0376 111.37 111.716 111.3112 110.9492 109.0598 102.0488 111.4027 111.7147 111.2783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 3 4 5 3 4 5 14 18 19 14 18 19 6 10 11 6 10 11 27 35 34 27 35 34 -1 -1 -1 -2 -2 -2 179.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9632 179.8408 178.5211 180.2076 179.8327 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 20 20 15 15 15 21 21 17 17 17 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 8 8 14 14 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 13 13 6 6 12 12 9 9 30 30 9 9 31 31 1 1 12 12 13 13 32 32 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 20 20 20 17 17 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 17 33 34 35 15 16 36 37 38 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 13 12 13 12 13 18 26 27 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 15 30 15 30 16 31 16 31 1 17 1 17 17 32 17 32 2 16 2 16 2 15 2 15 122.1272 -62.5896 52.6396 -70.3953 171.8297 -65.1625 119.5183 53.8232 -69.2484 172.9546 178.8051 -58.7223 56.6897 57.5389 -179.9886 -64.5765 -64.8365 57.6361 173.0481 -179.6495 57.884 -57.5076 -58.2936 179.2399 63.8483 64.0547 -58.4118 -173.8034 59.3694 -121.283 -61.002 118.3455 179.1717 -1.4808 -177.9538 -56.2631 60.1437 59.5884 -178.721 -62.3142 -55.9069 65.7837 -177.8094 175.7946 -62.2749 54.0914 -61.7172 60.2134 176.5796 53.8033 175.7338 -67.9 -179.8523 0.1783 0.7838 -179.1856 179.1202 -0.3372 -1.5395 179.003 176.3442 0.894 -3.6854 -179.1356 0.5948 -179.337 -179.932 0.1362 7.855 -176.9453 -177.0359 -1.8362 176.5857 1.0904 -3.4813 -178.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11415 LenP2D= 36694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.69D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00280 0.00296 0.00355 0.00460 0.00514 0.00920 0.01374 0.01388 0.01678 0.01881 0.01991 0.02018 0.02061 0.02077 0.02090 0.02107 0.02112 0.03366 0.03699 0.03835 0.04394 0.04764 0.04882 0.05114 0.05254 0.05371 0.05679 0.05911 0.06559 0.06828 0.07018 0.07636 0.07826 0.08341 0.08348 0.08494 0.09876 0.10039 0.10597 0.10676 0.12219 0.12241 0.15548 0.15866 0.15957 0.16000 0.16000 0.16002 0.16008 0.16011 0.16012 0.16024 0.16164 0.16294 0.16911 0.18288 0.19306 0.22083 0.22113 0.22362 0.22698 0.23082 0.23520 0.23792 0.23940 0.24663 0.24993 0.25586 0.27241 0.27705 0.28909 0.29012 0.30134 0.31512 0.31726 0.31824 0.31847 0.32128 0.32470 0.32579 0.32598 0.32649 0.34132 0.34149 0.34162 0.34250 0.34413 0.34538 0.34668 0.34735 0.34794 0.34959 0.36990 0.37440 0.37814 0.38635 0.41592 0.42882 0.44901 0.45293 0.45668 0.46598 0.47205 0.48335 1.02369 1.30927 1.31362 RFO step: Lambda=-3.19560335D-07. 1 2 0.00084830 0.00000096 0.00000094 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.66474 2.80651 2.66342 2.80605 2.25459 2.25484 2.25491 2.97116 2.97244 2.92662 2.80391 2.93239 2.08850 2.08765 2.93245 2.08863 2.08748 2.67949 2.67716 2.78137 2.09031 2.09180 2.78114 2.09166 2.09051 2.66346 2.07062 2.66859 2.06950 2.69876 2.66424 2.06812 2.08676 2.08995 2.07867 2.08717 2.08987 2.07875 2.01073 2.00937 1.88225 1.94009 1.88395 1.93767 1.88346 1.93416 1.97328 1.90417 1.88861 1.91273 1.90886 1.87344 1.97239 1.90540 1.88666 1.91263 1.91042 1.87364 2.07477 2.13777 2.07054 1.95162 1.92060 1.92461 1.89849 1.89669 1.86971 1.95166 1.92415 1.92048 1.89829 1.89835 1.86877 2.11516 2.13068 2.03725 2.10279 2.09791 2.08237 2.05417 2.13772 2.09035 2.10876 2.11322 2.06110 2.13744 2.06736 2.07743 1.93932 1.91719 1.83640 1.91801 1.93259 1.91895 1.93987 1.91687 1.83684 1.91845 1.93152 1.91889 3.13776 3.13638 3.13736 3.10962 3.13164 3.15101 2.09214 -1.09621 0.98627 -1.13981 3.07866 -1.10674 2.08235 0.98293 -1.14386 3.07460 -3.10385 -0.97080 1.06225 1.05150 -3.09863 -1.06559 -1.07310 1.05995 3.09300 3.10013 0.96693 -1.06593 -1.05373 3.09626 1.06340 1.06906 -1.06414 -3.09700 1.02890 -2.12884 -1.06637 2.05909 3.12396 -0.03377 -3.10479 -0.99287 1.06599 1.05014 -3.12113 -1.06227 -0.99918 1.11274 -3.11159 3.08096 -1.08807 0.96927 -1.07308 1.04107 3.09841 0.97733 3.09148 -1.13436 3.13724 0.01065 0.01116 -3.11544 3.12781 0.00260 -0.02989 3.12810 3.12773 0.03158 -0.02809 -3.12424 0.00563 -3.11953 3.13097 0.00582 0.04007 3.13391 3.13396 -0.05539 3.13293 0.03717 -0.02462 -3.12038 0.00002 0.00000 -0.00002 0.00001 -0.00009 -0.00010 -0.00009 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00024 0.00006 -0.00003 0.00004 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00003 0.00005 0.00009 0.00005 -0.00009 -0.00009 -0.00009 0.00001 -0.00002 -0.00004 -0.00006 0.00005 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00001 0.00004 0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00013 -0.00004 0.00000 -0.00003 -0.00005 0.00001 0.00011 0.00001 -0.00013 0.00007 -0.00008 0.00012 0.00001 -0.00004 -0.00007 0.00006 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00007 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00007 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00008 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00003 0.00002 0.00003 -0.00008 0.00011 -0.00005 -0.00004 0.00004 0.00008 -0.00006 0.00007 -0.00008 -0.00004 0.00273 0.00075 -0.00018 0.00037 0.00090 0.00037 0.00042 0.00072 -0.00054 -0.00071 -0.00063 -0.00016 -0.00046 0.00011 -0.00005 -0.00001 0.00088 0.00068 0.00067 0.00097 0.00077 0.00076 0.00085 0.00066 0.00064 -0.00007 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0.00026 -0.00002 0.00009 0.00007 0.00000 0.00010 0.00008 -0.00007 0.00004 0.00002 -0.00001 0.00009 0.00008 -0.00049 -0.00048 -0.00047 -0.00041 -0.00040 -0.00040 -0.00044 -0.00043 -0.00042 -0.00053 -0.00058 -0.00062 -0.00067 -0.00061 -0.00066 0.00017 0.00014 0.00014 0.00003 0.00000 0.00001 0.00008 0.00005 0.00006 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00008 -0.00007 -0.00004 -0.00002 -0.00006 0.00003 -0.00011 -0.00002 0.00001 0.00029 0.00000 0.00027 -0.00001 0.00000 -0.00010 -0.00009 0.00023 -0.00011 -0.00006 -0.00039 -0.00006 0.00026 -0.00007 0.00025 2.66479 2.80651 2.66337 2.80604 2.25458 2.25483 2.25490 2.97119 2.97249 2.92668 2.80395 2.93236 2.08849 2.08764 2.93245 2.08861 2.08747 2.67946 2.67712 2.78135 2.09034 2.09183 2.78112 2.09169 2.09054 2.66342 2.07059 2.66854 2.06947 2.69874 2.66421 2.06811 2.08674 2.08993 2.07865 2.08713 2.08985 2.07873 2.01074 2.00953 1.88229 1.94012 1.88389 1.93768 1.88347 1.93413 1.97332 1.90425 1.88856 1.91275 1.90880 1.87342 1.97243 1.90542 1.88666 1.91259 1.91042 1.87362 2.07480 2.13778 2.07049 1.95161 1.92059 1.92461 1.89847 1.89671 1.86972 1.95171 1.92414 1.92046 1.89828 1.89833 1.86878 2.11518 2.13066 2.03725 2.10282 2.09789 2.08237 2.05418 2.13769 2.09036 2.10877 2.11322 2.06108 2.13752 2.06731 2.07739 1.93934 1.91716 1.83653 1.91792 1.93257 1.91894 1.93987 1.91680 1.83695 1.91840 1.93154 1.91888 3.14126 3.13721 3.13721 3.11038 3.13292 3.15143 2.09162 -1.09702 0.98681 -1.13916 3.07927 -1.10681 2.08262 0.98290 -1.14377 3.07467 -3.10386 -0.97070 1.06233 1.05143 -3.09859 -1.06556 -1.07311 1.06005 3.09308 3.09964 0.96645 -1.06640 -1.05414 3.09586 1.06300 1.06862 -1.06457 -3.09742 1.02836 -2.12942 -1.06699 2.05842 3.12335 -0.03443 -3.10462 -0.99273 1.06613 1.05017 -3.12113 -1.06226 -0.99910 1.11279 -3.11153 3.08093 -1.08809 0.96925 -1.07308 1.04107 3.09841 0.97728 3.09144 -1.13440 3.13716 0.01058 0.01112 -3.11546 3.12775 0.00263 -0.02999 3.12808 3.12774 0.03187 -0.02810 -3.12397 0.00562 -3.11953 3.13088 0.00573 0.04030 3.13380 3.13391 -0.05578 3.13287 0.03742 -0.02469 -3.12014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000025 0.006487 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.682725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 20 20 20 21 21 21 15 20 17 21 14 18 19 7 8 9 14 10 22 23 11 24 25 12 13 18 26 27 19 28 29 15 30 16 31 17 17 32 33 34 35 36 37 38 1.4101 1.4851 1.4094 1.4849 1.1931 1.1932 1.1932 1.5723 1.5729 1.5487 1.4838 1.5518 1.1052 1.1047 1.5518 1.1053 1.1046 1.4179 1.4167 1.4718 1.1061 1.1069 1.4717 1.1069 1.1062 1.4094 1.0957 1.4122 1.0951 1.4281 1.4099 1.0944 1.1043 1.106 1.1 1.1045 1.1059 1.1 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 15 17 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 11 11 24 6 6 12 7 7 7 18 18 26 8 8 8 19 19 28 9 9 15 9 9 16 1 1 12 13 13 17 2 2 15 1 1 1 33 33 34 2 2 2 36 36 37 1 2 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 13 13 13 15 15 15 16 16 16 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 14 9 14 14 10 22 23 22 23 23 11 24 25 24 25 25 12 13 13 18 26 27 26 27 27 19 28 29 28 29 29 15 30 30 16 31 31 12 17 17 17 32 32 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 115.2063 115.1282 107.8447 111.159 107.9424 111.0205 107.9145 110.8193 113.0608 109.1011 108.2095 109.5916 109.3696 107.3402 113.0096 109.1711 108.0979 109.5856 109.4591 107.3514 118.8754 122.4852 118.6331 111.8194 110.0423 110.2722 108.7753 108.6725 107.1268 111.822 110.2454 110.0355 108.7643 108.7673 107.0727 121.1898 122.0791 116.7259 120.4807 120.2014 119.3113 117.6955 122.4822 119.7683 120.823 121.0784 118.0921 122.4662 118.4513 119.0277 111.1149 109.847 105.2177 109.8937 110.7292 109.9479 111.1464 109.8288 105.2432 109.919 110.668 109.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 3 4 5 3 4 14 18 19 14 18 6 10 11 6 10 27 35 34 27 35 -1 -1 -1 -2 -2 179.7805 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7013 179.7575 178.1684 179.4298 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 20 20 15 15 15 21 21 17 17 17 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 8 8 14 14 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 13 13 6 6 12 12 9 9 30 30 9 9 31 31 1 1 12 12 13 13 32 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 15 15 20 20 20 17 17 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 17 33 34 35 15 16 36 37 38 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 13 12 13 12 13 18 26 27 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 15 30 15 30 16 31 16 31 1 17 1 17 17 32 17 32 2 16 2 16 2 15 2 119.871 -62.8085 56.5093 -65.3064 176.3944 -63.4113 119.31 56.3176 -65.5384 176.1615 -177.8376 -55.6225 60.8624 60.2464 -177.5385 -61.0536 -61.4844 60.7308 177.2156 177.6242 55.4009 -61.0735 -60.3742 177.4025 60.9281 61.2527 -60.9706 -177.445 58.9514 -121.9733 -61.0983 117.977 178.9899 -1.9347 -177.8913 -56.8871 61.0768 60.1683 -178.8275 -60.8636 -57.2489 63.7553 -178.2809 176.5263 -62.342 55.5352 -61.4828 59.6489 177.5261 55.9968 177.1286 -64.9943 179.7505 0.6099 0.6392 -178.5014 179.2101 0.1492 -1.7125 179.2267 179.2056 1.8095 -1.6097 -179.0058 0.3223 -178.7359 179.3915 0.3333 2.296 179.5596 179.5627 -3.1736 179.5038 2.1295 -1.4105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,20,10,11,13,16,7,8,18,19,12,14,9,17,15,6,4,5,3,2,1/E:(3,4)(7,8)(9,10)(17,18)/CRV:5.3,6.3,9.2,10.2,11.3,12.2,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OON1N1N1CCCC3CCC3C3C2C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s3s6;s1s12;s13;s2s15s16;s4s10;s5s11;s1;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942948 0.000000 7.170693 7.165273 0.000000 6.898479 8.229852 6.022249 0.000000 6.994501 8.142435 6.052319 9.289047 0.000000 4.879069 5.721411 2.630212 4.937165 4.935557 0.000000 5.176478 6.434430 3.428676 3.468185 5.958919 1.554739 0.000000 5.230593 6.419421 3.430978 5.960187 3.467929 1.554771 2.528740 0.000000 3.660832 4.194716 3.510811 5.430603 5.407965 1.526757 2.531534 2.529310 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13228 0.85943 0.93896 0.90888 1.18909 1.13043 1.13005 0.32024 0.34299 0.33279 1.13228 0.85943 0.93897 0.90934 0.98922 1.14903 1.31094 0.18551 0.36706 0.44090 1.16035 0.82962 0.94593 0.74004 0.89666 0.82826 1.02329 0.18394 0.20138 0.15678 1.16035 0.82966 0.94774 0.72612 0.84285 0.98386 0.92053 0.20560 0.17132 0.19095 1.16035 0.82966 0.94768 0.72594 0.85175 0.99933 0.89637 0.20315 0.16788 0.19698 1.17429 0.81377 0.72587 0.57494 0.88340 0.89651 0.84034 -0.08831 -0.05922 -0.03934 1.17430 0.81411 0.72214 0.69307 0.93297 0.82964 0.89352 0.23096 0.03636 0.15118 1.17430 0.81411 0.72225 0.69248 0.93292 0.82790 0.89525 0.23038 0.03735 0.14966 1.17432 0.81383 0.74480 0.44479 0.87885 0.79947 0.93317 -0.13834 0.26102 -0.34816 1.17419 0.81420 0.72196 0.66845 0.95012 0.84910 0.90953 0.17553 0.04020 0.13830 1.17419 0.81419 0.72188 0.66831 0.95055 0.84504 0.91335 0.17926 0.04061 0.13604 1.17429 0.81390 0.74518 0.55763 0.91654 0.79077 0.94447 0.14558 0.23507 0.21534 1.17433 0.81396 0.74784 0.56650 0.93208 0.77329 0.93486 0.07871 0.23695 0.13109 1.17457 0.81346 0.77888 0.35552 0.83813 0.79293 0.91930 0.23015 0.25180 0.16129 1.17436 0.81383 0.76557 0.33614 0.90861 0.83325 0.82354 -0.01372 0.21102 -0.02379 1.17435 0.81398 0.75096 0.55652 0.92893 0.76538 0.93854 0.04207 0.24040 0.14849 1.17436 0.81387 0.76613 0.33433 0.78425 0.83300 0.94809 -0.04458 0.20894 0.00367 1.17458 0.81369 0.78215 0.30723 0.80067 0.89652 0.85096 0.20981 0.15881 0.18202 1.17459 0.81368 0.78214 0.30763 0.80580 0.90597 0.83615 0.20737 0.15376 0.19046 1.17433 0.81426 0.74890 0.69506 0.87366 0.79094 0.98490 0.15627 0.11001 0.19213 1.17433 0.81427 0.74899 0.69350 0.87749 0.82088 0.95074 0.15692 0.12690 0.17567 0.50950 0.23982 0.51068 0.24970 0.50959 0.23978 0.51081 0.25026 0.49802 0.23195 0.49913 0.22629 0.49898 0.22604 0.49799 0.23127 0.51414 0.22097 0.51529 0.22228 0.51160 0.22596 0.51339 0.22737 0.51760 0.25273 0.51563 0.24836 0.51424 0.22950 0.51764 0.25237 0.51574 0.24827 5.5242 -0.2364 -0.5908 5.5608 -120.9125 -165.9500 -132.0968 -0.1398 2.0190 -6.0284 18.7406 -26.2969 7.5563 -0.1398 2.0190 -6.0284 118.4784 -2.9012 7.7090 128.5928 20.2260 32.0328 43.3261 -19.6816 -96.3857 -18.2196 -4460.7833 -4644.6679 -1276.0933 43.7824 -23.7242 -50.6064 -109.9865 -119.4292 -35.7390 -1631.7614 -1112.5644 -893.8340 -41.7927 238.8575 23.4636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,20,10,11,13,16,7,8,18,19,12,14,9,17,15,6,4,5,3,2,1/E:(3,4)(7,8)(9,10)(17,18)/CRV:5.3,6.3,9.2,10.2,11.3,12.2,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OON1N1N1CCCC3CCC3C3C2C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s3s6;s1s12;s13;s2s15s16;s4s10;s5s11;s1;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942377 0.000000 7.279232 7.265166 0.000000 7.140061 8.403743 6.118313 0.000000 7.172269 8.400536 6.140106 9.433438 0.000000 4.964651 5.810389 2.676508 5.030563 5.030161 0.000000 5.293148 6.528406 3.487286 3.542729 6.044548 1.572272 0.000000 5.319264 6.539517 3.489272 6.043739 3.543036 1.572949 2.542030 0.000000 3.727471 4.261927 3.552193 5.561912 5.544288 1.548698 2.574558 2.572984 0.000000 5.642303 6.466892 3.748795 2.665012 7.496699 2.606018 1.551752 3.954693 3.095240 0.000000 5.696379 6.492467 3.748067 7.495764 2.664931 2.605841 3.954026 1.551784 3.093377 5.204103 0.000000 2.412970 3.760419 4.927266 5.724638 5.732007 2.555357 3.107884 3.124436 1.417926 3.686483 3.717784 0.000000 4.236030 3.725465 3.541233 6.375639 6.296341 2.600429 3.702896 3.672718 1.416691 3.810501 3.750178 2.437769 0.000000 6.201731 6.504602 1.193078 5.507878 5.518298 1.483765 2.472031 2.472149 2.496693 3.010246 3.006948 3.811893 2.843753 0.000000 1.410121 2.487364 5.979879 6.633663 6.620672 3.866305 4.427525 4.435701 2.463122 4.730510 4.749375 1.409442 2.827002 4.959080 0.000000 3.755195 2.422293 4.895116 7.188522 7.130303 3.893205 4.856922 4.842693 2.455769 4.813289 4.784835 2.812849 1.412158 4.255039 2.445653 0.000000 2.488167 1.409421 5.971513 7.302163 7.303145 4.401352 5.160651 5.172846 2.853193 5.206175 5.233270 2.454547 2.454008 5.143955 1.428123 1.409857 0.000000 6.378478 7.481552 5.020599 1.193209 8.522131 3.908952 2.504401 5.045518 4.430849 1.471836 6.437422 4.738397 5.214835 4.365982 5.708544 6.095236 6.311417 0.000000 6.420529 7.490178 5.034571 8.521429 1.193247 3.908432 5.045529 2.504369 4.418231 6.437780 1.471716 4.754653 5.141713 4.371864 5.707810 6.047657 6.322676 7.547314 0.000000 1.485141 3.114885 8.212944 8.598442 7.239557 5.981483 6.527084 6.081441 4.725210 7.012053 6.141674 3.508685 5.072681 7.169923 2.444966 4.409472 3.109842 7.818664 6.641773 0.000000 3.123044 1.484898 8.169635 8.283132 9.544348 6.592802 7.007285 7.439497 5.090949 6.734320 7.627440 4.412786 4.713910 7.373050 3.112248 3.511193 2.443118 7.512502 8.638757 3.477070 0.000000 6.297317 7.602809 3.526725 3.617533 6.011814 2.197889 1.105185 2.720922 3.522106 2.186201 4.174396 4.111214 4.605306 2.712697 5.472818 5.848250 6.221193 2.762892 5.103171 7.484647 8.110922 0.000000 4.687395 6.380097 4.513371 3.581427 6.025632 2.185876 1.104739 2.751474 2.802357 2.183002 4.216003 2.793729 4.111744 3.419322 4.079970 5.069339 5.067754 2.736722 5.128381 5.934592 6.747553 1.780357 0.000000 6.316975 7.612178 3.532256 6.000955 3.632574 2.199448 2.720420 1.105254 3.521673 4.176030 2.186204 4.122494 4.583734 2.715841 5.478565 5.838165 6.231171 5.097206 2.773129 7.115181 8.470998 2.431345 3.038620 0.000000 4.712765 6.387017 4.514279 6.033047 3.569679 2.184930 2.751752 1.104645 2.797521 4.214868 2.184117 2.808057 4.081504 3.418534 4.084691 5.051926 5.075766 5.132937 2.728593 5.445798 7.183913 3.042282 2.498413 1.780465 0.000000 4.888236 5.497306 4.152909 3.198595 7.760786 2.831234 2.192714 4.279168 2.717649 1.106142 5.373016 3.159987 3.247910 3.366568 3.958399 4.010358 4.314763 2.106623 6.668508 6.281737 5.681512 3.102255 2.546668 4.748031 4.443285 0.000000 6.462137 6.906812 3.094080 3.199148 7.771188 2.868162 2.196252 4.279713 3.486866 1.106933 5.369371 4.388500 3.895293 2.686298 5.404153 4.996207 5.653989 2.105902 6.673190 7.780044 7.269153 2.535058 3.102507 4.398233 4.783452 1.780451 0.000000 6.525690 6.953828 3.101802 7.767472 3.200737 2.877399 4.282967 2.195881 3.502848 5.378175 1.106856 4.430349 3.858267 2.692699 5.438940 4.992422 5.701426 6.674322 2.106914 7.005161 8.140518 4.393686 4.787622 2.526724 3.102684 5.612009 5.313601 0.000000 4.959196 5.523420 4.129467 7.761336 3.197884 2.820195 4.272667 2.192736 2.704523 5.362162 1.106250 3.197791 3.156819 3.343841 3.982473 3.961093 4.342131 6.664999 2.106498 5.281094 6.732531 4.741320 4.445833 3.102068 2.556212 5.301142 5.583719 1.779856 0.000000 2.571989 4.623024 5.403538 5.485072 5.507391 2.780847 2.972280 2.996699 2.204855 3.805711 3.848026 1.095725 3.448449 4.222535 2.139207 3.907543 3.426276 4.623912 4.654520 3.664161 5.118083 3.855860 2.311809 3.872116 2.339629 3.483266 4.664335 4.709401 3.537666 0.000000 5.331153 4.591095 2.813036 6.621618 6.509032 2.822408 3.981166 3.933497 2.183400 3.987042 3.887388 3.436161 1.095134 2.462319 3.922039 2.169723 3.438375 5.437674 5.329205 6.135424 5.595208 4.719298 4.629519 4.683352 4.586276 3.599512 3.762275 3.677852 3.462435 4.368682 0.000000 4.635910 2.611191 5.321654 7.959671 7.892601 4.785398 5.777754 5.760698 3.453148 5.589948 5.554273 3.907080 2.188032 4.892276 3.428846 1.094403 2.153727 6.870935 6.815425 5.134579 3.696570 6.733995 6.082407 6.721626 6.062504 4.771605 5.618861 5.607994 4.712018 5.001445 2.513295 0.000000 2.146306 2.417123 8.397542 9.173323 7.761220 6.405818 7.084082 6.628090 5.011939 7.441533 6.529083 3.986863 5.049553 7.443589 2.721431 4.128184 2.840148 8.339306 7.114972 1.104267 2.905263 8.085325 6.619956 7.705742 6.134281 6.622755 8.109302 7.281952 5.561516 4.393907 6.060643 4.650100 0.000000 2.131683 3.768170 7.995304 8.863155 6.302190 5.757580 6.444874 5.588904 4.645806 7.153649 5.489812 3.506065 5.097209 6.950022 2.767370 4.630128 3.527246 8.036913 5.805405 1.105956 4.415052 7.314667 5.866165 6.605449 4.924749 6.550988 7.893358 6.405493 4.645519 3.558005 6.110744 5.401439 1.809332 0.000000 2.067177 3.917227 9.166945 8.983665 7.963540 6.826745 7.203461 6.887469 5.640746 7.666004 7.051107 4.330530 6.077740 8.088437 3.330957 5.415575 4.063661 8.317251 7.454896 1.099983 3.929686 8.139232 6.492297 7.871476 6.142707 6.940062 8.513349 7.966934 6.252081 4.293728 7.156448 6.127497 1.813627 1.806427 0.000000 2.428352 2.146651 8.357632 7.885323 9.350273 6.486309 6.739641 7.239987 5.058022 6.554283 7.571584 4.125280 4.990287 7.449381 2.841952 3.983515 2.718638 7.198946 8.499143 2.914610 1.104485 7.831357 6.317884 8.246822 6.836550 5.541955 7.235262 8.204806 6.736844 4.624053 5.972999 4.418513 2.645271 3.953219 3.166229 0.000000 3.784048 2.131206 7.924433 7.805528 10.017372 6.557565 6.854459 7.601117 5.117847 6.344947 7.898836 4.640599 4.635351 7.209063 3.534988 3.506049 2.766873 7.064093 9.034667 4.419940 1.105911 7.954058 6.699556 8.578699 7.445440 5.250122 6.798505 8.315606 7.075319 5.399007 5.404728 3.580857 3.946160 5.326376 4.886199 1.809754 0.000000 3.919244 2.067339 9.130096 9.349610 10.299620 7.621651 8.092805 8.410554 6.098394 7.827461 8.488542 5.417045 5.635720 8.369398 4.063433 4.338738 3.329637 8.599307 9.440120 3.921600 1.100026 9.194892 7.824188 9.463632 8.142787 6.769585 8.337651 8.994967 7.536315 6.105439 6.470370 4.337157 3.148850 4.872551 4.236150 1.813172 1.806386 0.000000 0.3003920 0.2155827 0.1599875 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= 235 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11355 LenP2D= 36355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.990211052756 -933.002054602146 -0.011843549389 -933.160738552776 -0.158683950630 -933.196977335707 -0.036238782932 -933.258311058498 -0.061333722791 -933.263454562297 -0.005143503799 -933.263831674919 -0.000377112621 -933.263876762158 -0.000045087239 -933.263882579347 -0.000005817190 -933.264027673305 -0.000145093958 -933.264027889155 -0.000000215850 -933.264027984748 -0.000000095592 -933.264028055356 -0.000000070608 -933.264028072537 -0.000000017181 -933.264028074061 -0.000000001524 -933.264028074164 -0.000000000103 -933.264028074184 -0.000000000020 -933.264028074 17 9.296111599938e+02 -5.337832129341e+03 1.892217363843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17339798e+00 -9.30249803e-02 -2.32445319e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001007892 0.008289222 0.004518404 0.003353456 -0.008526229 -0.002760420 -0.044870996 0.007444939 -0.074781549 -0.018872376 0.066280947 0.051209169 -0.024341154 -0.069424874 0.044354336 -0.004950096 -0.000037711 0.002645801 -0.007307629 -0.000963715 0.009220612 -0.007267249 0.000748389 0.009435835 -0.006832383 -0.000146006 -0.001051137 0.008239395 -0.000904692 -0.013686052 0.007519125 0.001473974 -0.014128225 -0.002647687 0.001413774 -0.001846631 -0.003252776 0.001145752 -0.010962072 0.043949035 -0.007137535 0.069689985 -0.007830305 0.006221166 0.001251268 -0.000676164 -0.001198312 -0.003323131 -0.004382406 -0.005537872 -0.006878756 0.017717665 -0.055166632 -0.046906744 0.022037812 0.058069653 -0.041305405 0.007407852 0.002763966 0.009600072 0.011435403 -0.004470536 -0.001261177 0.002230917 -0.000315566 -0.001740567 0.000894847 -0.000504002 -0.003629842 0.002140011 0.000167122 -0.001651346 0.000972188 0.000905373 -0.003601972 -0.006827755 0.000691164 0.002902004 0.000634169 -0.000344254 0.006113632 0.001044807 -0.000396752 0.006113216 -0.006671350 -0.000160958 0.003219955 0.001082726 0.000052491 0.003216983 -0.003549881 0.000608067 -0.000736867 0.002185663 -0.000365058 -0.000782262 0.003836103 -0.003490726 -0.002617573 -0.001184149 -0.008408851 0.001344759 0.005517639 -0.007153313 0.002400397 0.001087543 0.003517186 0.005256003 0.000932277 0.008373443 -0.001643579 0.006237828 0.006486966 0.002802877 0.074781549 0.019365817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.281174928427 -933.281207621017 -0.000032692590 -933.281207881650 -0.000000260633 -933.281208021584 -0.000000139933 -933.281208205800 -0.000000184217 -933.281208221641 -0.000000015841 -933.281208222327 -0.000000000686 -933.281208222414 -0.000000000087 -933.281208222400 0.000000000014 -933.281208222 9 9.285079443251e+02 -5.287789513107e+03 1.867928312191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804922 -18.803671 -14.043096 -14.024944 -14.024012 -9.997811 -9.989449 -9.987407 -9.973879 -9.963221 -9.962602 -9.960701 -9.959738 -9.959514 -9.958993 -9.954820 -9.953124 -9.952664 -9.937600 -9.935297 -9.934184 -0.987755 -0.967548 -0.869710 -0.848043 -0.847063 -0.823085 -0.790516 -0.753856 -0.723929 -0.711855 -0.694256 -0.653999 -0.639580 -0.619432 -0.611466 -0.574651 -0.563637 -0.508806 -0.495474 -0.486619 -0.477418 -0.468138 -0.458969 -0.455575 -0.444705 -0.432779 -0.431401 -0.419490 -0.414870 -0.402493 -0.398599 -0.397656 -0.391112 -0.382423 -0.372420 -0.362643 -0.360218 -0.351770 -0.347056 -0.325804 -0.323641 -0.321965 -0.315726 -0.311546 -0.310674 -0.309233 -0.304434 -0.299514 -0.297437 -0.294071 -0.276192 -0.256047 -0.233583 -0.225713 -0.072703 -0.065543 -0.044754 -0.042780 -0.028291 -0.019343 -0.017368 -0.011877 0.010538 0.033356 0.039568 0.050330 0.055685 0.062708 0.063313 0.084718 0.090602 0.100772 0.105089 0.108880 0.115001 0.124182 0.126097 0.130434 0.132369 0.137244 0.143726 0.147278 0.148194 0.155122 0.157346 0.160796 0.164880 0.170424 0.179024 0.181184 0.187852 0.196412 0.204755 0.209284 0.213134 0.220235 0.227262 0.237445 0.243874 0.244783 0.259508 0.266316 0.273999 0.277067 0.285316 0.289097 0.294655 0.302938 0.308666 0.312441 0.315990 0.323592 0.331299 0.333228 0.340750 0.347150 0.358794 0.368548 0.375803 0.381451 0.390264 0.400282 0.401833 0.409961 0.412187 0.418838 0.426806 0.433940 0.438331 0.449314 0.458139 0.462494 0.474124 0.479588 0.483547 0.500689 0.508064 0.528166 0.533991 0.547558 0.566943 0.573021 0.579329 0.582445 0.595042 0.603887 0.608694 0.621294 0.629787 0.639938 0.654883 0.698550 0.705859 0.718792 0.744875 0.752545 0.758770 0.781651 0.798397 0.811115 0.816586 0.823015 0.847957 0.861971 0.878105 0.887723 0.903633 0.916525 0.925011 0.934360 0.947314 0.955164 0.978054 0.985152 0.997759 1.000002 1.041240 1.044583 1.062552 1.080280 1.104724 1.106156 1.110851 1.119814 1.136285 1.145584 1.164757 1.170541 1.193758 1.197222 1.220119 1.233805 1.274383 1.287696 1.297771 1.328244 1.356714 1.423293 1.450188 1.505084 1.704564 1.744599 22.288704 22.418735 22.485768 22.494150 22.515807 22.521216 22.550441 22.562318 22.581157 22.599698 22.618802 22.637117 22.655537 22.690815 22.696283 22.766429 31.472947 31.474587 31.481880 41.528307 41.546175 29.117412 29.117425 22.047417 22.047954 22.047952 15.958132 15.955367 15.955549 15.946797 15.956545 15.956563 15.949164 15.949188 15.958447 15.958503 15.954608 15.957063 15.957066 15.952838 15.954099 15.954060 2.434587 2.622026 2.106735 2.195268 2.198968 1.574396 1.547947 1.460341 1.623140 1.665899 1.645081 1.626441 1.582400 1.519408 1.493642 1.504709 1.582325 1.332167 1.166871 1.564329 1.494852 1.458835 1.360862 0.916973 1.318285 1.220937 1.256899 1.206290 1.282910 1.300724 1.335421 1.358323 1.268832 1.291898 1.302462 1.232719 1.197159 1.295813 1.374812 1.874767 1.492336 1.766985 1.618961 1.752392 1.843481 1.908555 1.488319 1.432240 1.485108 1.588193 1.965323 1.558555 2.082712 1.822211 1.492180 1.629366 1.760640 1.847590 1.793219 1.718189 1.775052 1.855436 1.977468 1.749207 1.631351 1.271705 1.359510 1.418829 1.427725 1.559785 1.349664 1.367728 1.338081 1.195382 1.205523 1.582044 1.131465 1.481641 1.268138 1.221381 1.327709 1.379919 1.972917 1.594520 1.728587 1.441080 1.231034 1.495795 1.593297 1.098016 1.345271 1.858846 1.517473 1.570029 1.261673 1.292522 1.651156 1.469669 1.401533 1.493458 1.425490 1.750724 1.753210 1.595295 1.789456 1.995255 1.905497 1.693461 1.920762 1.922455 1.569717 1.585447 1.653892 1.782981 1.753757 1.922896 1.909515 1.690884 1.708343 1.851390 1.616777 1.628203 2.031394 1.935550 1.926095 1.782636 1.706109 1.744067 1.757077 1.590826 1.587556 1.643834 2.027125 1.613150 1.630555 1.974982 1.817498 1.958394 2.031373 1.938572 2.512471 2.480472 2.505818 2.103292 2.092219 2.341734 1.997663 2.323657 2.192933 1.897362 1.903293 1.962831 2.352302 2.263670 2.511213 2.141084 2.411292 3.481833 3.375129 3.657666 3.228102 2.735567 2.886125 3.018284 2.902064 3.164385 2.921283 2.950040 2.964422 2.997309 2.708124 3.552883 2.899578 3.032454 3.059463 3.018592 3.148215 2.782625 2.782151 2.801406 2.565290 2.783944 2.702840 2.626532 2.814290 2.994080 2.741484 2.686393 2.846340 2.864179 2.795561 2.789565 3.507360 3.326514 3.623148 3.340138 2.985004 3.700684 3.057589 3.073971 5.392408 5.421070 57.406690 57.415978 57.416300 57.392365 57.393610 57.411401 57.411572 57.410488 57.405952 57.400596 57.396642 57.382062 57.385174 57.397175 57.399909 57.383858 80.061153 80.060864 80.058598 105.842842 105.839792 9.285079443251D+02 PT4519.700S Sun Dec 3 23:55:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.285143 -0.282701 0.033736 0.021020 0.020923 0.277761 -0.478271 -0.476604 0.436237 -0.441567 -0.443427 -0.538773 -0.389610 -0.316036 0.171178 -0.359615 0.177933 -0.176434 -0.177545 -0.540458 -0.539706 0.250671 0.239622 0.250632 0.238926 0.270028 0.274578 0.274980 0.270744 0.264889 0.262426 0.262437 0.259240 0.229676 0.236013 0.256260 0.229986 0.235993 0.00000 -9.99781 -9.98945 -9.98741 -9.97388 -9.96322 -9.96260 -9.96070 -9.95974 -9.95951 -9.95899 -9.95482 -9.95312 -9.95266 -9.93760 -9.93530 -9.93418 -0.98775 -0.96755 -0.86971 -0.84804 -0.84706 -0.82309 -0.79052 -0.75386 -0.72393 -0.71186 -0.69426 -0.65400 -0.63958 -0.61943 -0.61147 -0.57465 -0.56364 -0.50881 -0.49547 -0.48662 -0.47742 -0.46814 -0.45897 -0.45558 -0.44470 -0.43278 -0.43140 -0.41949 -0.41487 -0.40249 -0.39860 -0.39766 -0.39111 -0.38242 -0.37242 -0.36264 -0.36022 -0.35177 -0.34706 -0.32580 -0.32364 -0.32197 -0.31573 -0.31155 -0.31067 -0.30923 -0.30443 -0.29951 -0.29744 -0.29407 -0.27619 -0.25605 -0.23358 -0.22571 -0.07270 -0.06554 -0.04475 -0.04278 -0.02829 -0.01934 -0.01737 -0.01188 0.01054 0.03336 0.03957 0.05033 0.05569 0.06271 0.06331 0.08472 0.09060 0.10077 0.10509 0.10888 0.11500 0.12418 0.12610 0.13043 0.13237 0.13724 0.14373 0.14728 0.14819 0.15512 0.15735 0.16080 0.16488 0.17042 0.17902 0.18118 0.18785 0.19641 0.20476 0.20928 0.21313 0.22023 0.22726 0.23744 0.24387 0.24478 0.25951 0.26632 0.27400 0.27707 0.28532 0.28910 0.29465 0.30294 0.30867 0.31244 0.31599 0.32359 0.33130 0.33323 0.34075 0.34715 0.35879 0.36855 0.37580 0.38145 0.39026 0.40028 0.40183 0.40996 0.41219 0.41884 0.42681 0.43394 0.43833 0.44931 0.45814 0.46249 0.47412 0.47959 0.48355 0.50069 0.50806 0.52817 0.53399 0.54756 0.56694 0.57302 0.57933 0.58244 0.59504 0.60389 0.60869 0.62129 0.62979 0.63994 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85941 0.94066 0.91692 1.18812 1.11130 1.12644 0.33675 0.34335 0.34376 1.13233 0.85941 0.94087 0.91600 0.98116 1.13749 1.30722 0.20298 0.37036 0.44605 1.16045 0.82958 0.95294 0.76406 0.88159 0.82130 1.00357 0.19818 0.21730 0.16762 1.16045 0.82961 0.95462 0.75090 0.83587 0.96623 0.90396 0.21959 0.18268 0.20373 1.16045 0.82961 0.95457 0.75075 0.84605 0.97625 0.88390 0.21660 0.18000 0.20949 1.17435 0.81379 0.72435 0.59458 0.87343 0.88819 0.83277 -0.07265 -0.03863 -0.03686 1.17432 0.81412 0.72342 0.69104 0.93711 0.81974 0.89000 0.22283 0.03442 0.14892 1.17433 0.81411 0.72357 0.69018 0.93526 0.81924 0.89181 0.22058 0.03823 0.14739 1.17437 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0.80050 0.94310 0.16588 0.12382 0.17914 0.51112 0.24161 0.51239 0.24795 0.51112 0.24141 0.51253 0.24884 0.50272 0.22553 0.50277 0.22074 0.50273 0.22030 0.50266 0.22521 0.51170 0.23131 0.51277 0.22721 0.50996 0.23155 0.50962 0.23349 0.51237 0.26037 0.51329 0.24886 0.50980 0.23453 0.51242 0.25966 0.51340 0.24930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.299051 -0.293874 0.003419 -0.007630 -0.007682 0.246683 -0.455924 -0.454699 0.431578 -0.435348 -0.436416 -0.542958 -0.379029 -0.293124 0.187237 -0.352051 0.181174 -0.159616 -0.160723 -0.530442 -0.530314 0.247264 0.239661 0.247478 0.238634 0.271745 0.276489 0.276977 0.272127 0.256999 0.260023 0.258500 0.256888 0.227260 0.237849 0.255674 0.227925 0.237299 0.00000 2.18130968e+00 -1.08510697e-01 -2.18786345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5443 -0.2758 -0.5561 5.5790 -121.7509 -166.3288 -132.9228 -0.4221 2.8970 -6.0073 18.5833 -25.9946 7.4113 -0.4221 2.8970 -6.0073 129.9190 -8.5897 9.8454 141.4475 23.4950 31.7739 45.5021 -19.5024 -96.8629 -20.0714 -4655.4403 -4825.4888 -1301.2922 46.7126 8.0444 -48.8530 -98.6402 -114.1573 -20.9476 -1714.5623 -1159.4757 -920.9320 -43.8481 262.2637 14.0169 0 -933.2812082 9.067E-9 3.807E-5 13.8162112,-19.326365,5.5101538,-0.3138011,2.1538661,-4.4662569 C01 [X(C16H17N3O2)] 2.1813097 -0.1085107 -0.2187863 @ 0.000017647 -0.000000003 -0.000004829 -0.000044419 0.000023118 -0.000000875 0.000060676 -0.000112235 0.000055775 0.000020272 -0.000052317 -0.000085618 0.000031082 0.000084533 -0.000036436 0.000012564 -0.000114230 -0.000005110 -0.000035609 0.000025306 -0.000015833 0.000004287 -0.000003872 0.000022385 0.000025844 -0.000008364 -0.000008161 -0.000017999 0.000027445 -0.000032849 -0.000001753 0.000013594 0.000025207 0.000012490 -0.000005744 -0.000014124 0.000024454 -0.000004069 0.000020083 -0.000084134 0.000237604 -0.000055669 -0.000048297 -0.000019525 0.000001925 -0.000017244 -0.000007952 0.000013524 0.000027890 0.000011606 -0.000012517 -0.000012392 0.000034986 0.000115155 -0.000044884 -0.000092720 0.000015943 -0.000017160 0.000006723 0.000006518 0.000012076 -0.000014678 0.000007660 0.000018160 0.000004157 -0.000002643 0.000000591 -0.000005402 -0.000006412 0.000011050 0.000000224 -0.000005817 0.000000432 -0.000003121 -0.000000530 0.000011524 0.000000544 0.000003058 -0.000000151 0.000001301 -0.000011767 -0.000010667 -0.000005716 -0.000010946 0.000011635 0.000002094 0.000001150 0.000004726 0.000002820 -0.000014594 0.000002757 0.000001132 0.000011618 -0.000001166 -0.000005581 0.000008753 -0.000005890 -0.000005357 0.000022694 0.000012093 0.000011667 0.000001857 0.000002971 -0.000021678 -0.000008523 0.000010427 0.000000542 -0.000021386 0.000009573 -0.000020447 0.000008701 -0.000003456 0.000013615 0.000012633 266.19009999999986 AuxInfo=1/0/N:21,20,10,11,13,16,7,8,18,19,12,14,9,17,15,6,4,5,3,2,1/E:(3,4)(7,8)(9,10)(17,18)/CRV:5.3,6.3,9.2,10.2,11.3,12.2,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OON1N1N1CCCC3CCC3C3C2C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s3s6;s1s12;s13;s2s15s16;s4s10;s5s11;s1;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000223037 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,20,10,11,13,16,7,8,18,19,12,14,9,17,15,6,4,5,3,2,1/E:(3,4)(7,8)(9,10)(17,18)/CRV:5.3,6.3,9.2,10.2,11.3,12.2,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OON1N1N1CCCC3CCC3C3C2C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s3s6;s1s12;s13;s2s15s16;s4s10;s5s11;s1;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5956.inp" -scrdir="/scratch/" chk=000223037-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 000223037 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000047 0.081673 0.027775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.611825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.0721061604 244 572 244 75 75 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,20,10,11,13,16,7,8,18,19,12,14,9,17,15,6,4,5,3,2,1/E:(3,4)(7,8)(9,10)(17,18)/CRV:5.3,6.3,9.2,10.2,11.3,12.2,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OON1N1N1CCCC3CCC3C3C2C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s3s6;s1s12;s13;s2s15s16;s4s10;s5s11;s1;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942376 0.000000 7.279232 7.265165 0.000000 7.140060 8.403742 6.118314 0.000000 7.172269 8.400536 6.140106 9.433438 0.000000 4.964651 5.810388 2.676508 5.030563 5.030161 0.000000 5.293148 6.528405 3.487285 3.542730 6.044547 1.572271 0.000000 5.319264 6.539516 3.489272 6.043739 3.543036 1.572950 2.542029 0.000000 3.727470 4.261926 3.552192 5.561911 5.544288 1.548698 2.574558 2.572984 0.000000 5.642302 6.466891 3.748795 2.665012 7.496699 2.606018 1.551752 3.954693 3.095240 0.000000 5.696379 6.492467 3.748067 7.495764 2.664931 2.605842 3.954026 1.551785 3.093376 5.204103 0.000000 2.412970 3.760419 4.927265 5.724637 5.732007 2.555356 3.107884 3.124436 1.417926 3.686482 3.717784 0.000000 4.236030 3.725465 3.541232 6.375639 6.296341 2.600428 3.702895 3.672718 1.416691 3.810501 3.750178 2.437769 0.000000 6.201730 6.504601 1.193078 5.507878 5.518297 1.483765 2.472030 2.472149 2.496692 3.010246 3.006948 3.811893 2.843752 0.000000 1.410121 2.487364 5.979878 6.633663 6.620671 3.866304 4.427524 4.435700 2.463122 4.730509 4.749374 1.409442 2.827002 4.959079 0.000000 3.755194 2.422292 4.895116 7.188522 7.130303 3.893205 4.856922 4.842694 2.455769 4.813289 4.784836 2.812850 1.412158 4.255039 2.445653 0.000000 2.488167 1.409420 5.971513 7.302164 7.303145 4.401352 5.160651 5.172847 2.853194 5.206175 5.233270 2.454548 2.454009 5.143955 1.428123 1.409858 0.000000 6.378478 7.481551 5.020599 1.193209 8.522131 3.908952 2.504401 5.045518 4.430849 1.471837 6.437422 4.738397 5.214834 4.365983 5.708544 6.095236 6.311418 0.000000 6.420529 7.490178 5.034570 8.521428 1.193247 3.908433 5.045528 2.504368 4.418231 6.437779 1.471716 4.754654 5.141713 4.371863 5.707809 6.047657 6.322676 7.547314 0.000000 1.485141 3.114885 8.212944 8.598442 7.239557 5.981483 6.527084 6.081440 4.725210 7.012053 6.141674 3.508686 5.072681 7.169923 2.444967 4.409472 3.109841 7.818664 6.641773 0.000000 3.123044 1.484898 8.169635 8.283132 9.544348 6.592802 7.007285 7.439497 5.090950 6.734320 7.627440 4.412787 4.713910 7.373050 3.112249 3.511193 2.443118 7.512502 8.638757 3.477070 0.000000 6.297317 7.602808 3.526726 3.617533 6.011815 2.197889 1.105185 2.720923 3.522106 2.186200 4.174397 4.111214 4.605306 2.712698 5.472817 5.848251 6.221193 2.762892 5.103171 7.484648 8.110923 0.000000 4.687395 6.380096 4.513370 3.581427 6.025632 2.185875 1.104739 2.751474 2.802357 2.183001 4.216003 2.793729 4.111744 3.419321 4.079969 5.069339 5.067754 2.736723 5.128381 5.934592 6.747553 1.780357 0.000000 6.316975 7.612178 3.532256 6.000955 3.632574 2.199449 2.720420 1.105254 3.521672 4.176030 2.186204 4.122494 4.583734 2.715841 5.478564 5.838165 6.231171 5.097207 2.773128 7.115181 8.470998 2.431346 3.038620 0.000000 4.712766 6.387017 4.514278 6.033047 3.569679 2.184930 2.751751 1.104644 2.797521 4.214868 2.184117 2.808057 4.081504 3.418533 4.084691 5.051926 5.075766 5.132938 2.728592 5.445799 7.183914 3.042282 2.498413 1.780465 0.000000 4.888236 5.497305 4.152909 3.198595 7.760786 2.831234 2.192714 4.279168 2.717648 1.106142 5.373016 3.159986 3.247910 3.366568 3.958398 4.010358 4.314763 2.106623 6.668507 6.281737 5.681512 3.102255 2.546668 4.748031 4.443285 0.000000 6.462137 6.906812 3.094081 3.199148 7.771188 2.868162 2.196252 4.279713 3.486866 1.106933 5.369372 4.388500 3.895293 2.686298 5.404153 4.996208 5.653989 2.105902 6.673190 7.780044 7.269154 2.535058 3.102507 4.398233 4.783453 1.780451 0.000000 6.525690 6.953828 3.101802 7.767472 3.200737 2.877399 4.282966 2.195881 3.502847 5.378175 1.106856 4.430348 3.858266 2.692698 5.438939 4.992422 5.701426 6.674322 2.106914 7.005160 8.140518 4.393686 4.787622 2.526724 3.102683 5.612009 5.313601 0.000000 4.959196 5.523419 4.129466 7.761335 3.197884 2.820194 4.272667 2.192735 2.704522 5.362162 1.106250 3.197791 3.156819 3.343840 3.982472 3.961093 4.342131 6.664999 2.106498 5.281094 6.732531 4.741321 4.445832 3.102067 2.556212 5.301141 5.583719 1.779856 0.000000 2.571989 4.623023 5.403538 5.485071 5.507391 2.780847 2.972280 2.996699 2.204855 3.805710 3.848027 1.095725 3.448449 4.222535 2.139207 3.907543 3.426276 4.623912 4.654520 3.664161 5.118083 3.855860 2.311809 3.872116 2.339630 3.483266 4.664335 4.709401 3.537666 0.000000 5.331152 4.591094 2.813036 6.621618 6.509032 2.822408 3.981165 3.933498 2.183400 3.987042 3.887388 3.436160 1.095133 2.462319 3.922038 2.169723 3.438375 5.437674 5.329205 6.135423 5.595207 4.719298 4.629519 4.683352 4.586276 3.599512 3.762276 3.677852 3.462435 4.368682 0.000000 4.635910 2.611191 5.321653 7.959671 7.892600 4.785398 5.777753 5.760698 3.453148 5.589948 5.554273 3.907080 2.188032 4.892276 3.428845 1.094402 2.153727 6.870935 6.815424 5.134579 3.696570 6.733995 6.082407 6.721626 6.062504 4.771604 5.618861 5.607993 4.712017 5.001444 2.513294 0.000000 2.146306 2.417123 8.397542 9.173323 7.761220 6.405818 7.084082 6.628089 5.011939 7.441533 6.529083 3.986864 5.049553 7.443588 2.721431 4.128184 2.840147 8.339306 7.114972 1.104267 2.905263 8.085325 6.619955 7.705742 6.134281 6.622755 8.109302 7.281952 5.561516 4.393907 6.060643 4.650099 0.000000 2.131684 3.768170 7.995304 8.863155 6.302190 5.757580 6.444875 5.588904 4.645806 7.153649 5.489812 3.506066 5.097209 6.950021 2.767371 4.630127 3.527246 8.036913 5.805405 1.105956 4.415052 7.314668 5.866166 6.605449 4.924750 6.550988 7.893359 6.405493 4.645519 3.558006 6.110744 5.401438 1.809332 0.000000 2.067178 3.917226 9.166944 8.983665 7.963540 6.826745 7.203461 6.887468 5.640746 7.666003 7.051107 4.330530 6.077740 8.088436 3.330957 5.415575 4.063661 8.317251 7.454896 1.099983 3.929686 8.139232 6.492296 7.871476 6.142708 6.940062 8.513349 7.966933 6.252081 4.293728 7.156447 6.127496 1.813627 1.806427 0.000000 2.428352 2.146651 8.357631 7.885323 9.350273 6.486308 6.739641 7.239987 5.058023 6.554283 7.571584 4.125281 4.990287 7.449381 2.841953 3.983515 2.718638 7.198946 8.499143 2.914611 1.104485 7.831357 6.317883 8.246822 6.836551 5.541955 7.235262 8.204806 6.736844 4.624053 5.972998 4.418513 2.645271 3.953219 3.166229 0.000000 3.784047 2.131207 7.924433 7.805528 10.017372 6.557565 6.854459 7.601117 5.117847 6.344947 7.898836 4.640599 4.635351 7.209063 3.534989 3.506050 2.766873 7.064093 9.034668 4.419940 1.105911 7.954058 6.699556 8.578699 7.445441 5.250122 6.798506 8.315606 7.075319 5.399007 5.404728 3.580858 3.946160 5.326376 4.886199 1.809754 0.000000 3.919244 2.067339 9.130096 9.349611 10.299620 7.621651 8.092806 8.410554 6.098395 7.827462 8.488543 5.417046 5.635721 8.369398 4.063434 4.338738 3.329637 8.599307 9.440120 3.921601 1.100026 9.194893 7.824189 9.463633 8.142788 6.769586 8.337652 8.994968 7.536315 6.105439 6.470370 4.337157 3.148851 4.872551 4.236151 1.813172 1.806386 0.000000 C16H17N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,20,10,11,13,16,7,8,18,19,12,14,9,17,15,6,4,5,3,2,1/E:(3,4)(7,8)(9,10)(17,18)/CRV:5.3,6.3,9.2,10.2,11.3,12.2,13.3,14.3,15.3,17.1,18.1,19.1/rA:38OON1N1N1CCCC3CCC3C3C2C3C3C3C2C2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s3s6;s1s12;s13;s2s15s16;s4s10;s5s11;s1;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3003920 0.2155827 0.1599875 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= 12880 NPrTT= 66195 LenC2= 11355 LenP2D= 36355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -933.022981262064 -933.002461426058 0.020519836005 -933.160131654812 -0.157670228754 -933.220155727347 -0.060024072535 -933.274503820215 -0.054348092868 -933.280521910393 -0.006018090178 -933.281039487858 -0.000517577465 -933.281121980852 -0.000082492994 -933.281129107372 -0.000007126521 -933.281190294046 -0.000061186674 -933.281190306779 -0.000000012733 -933.281190614049 -0.000000307270 -933.281190633574 -0.000000019525 -933.281190676079 -0.000000042505 -933.281190679926 -0.000000003847 -933.281190680027 -0.000000000101 -933.281190680078 -0.000000000051 -933.281190680 17 9.285080078192e+02 -5.287789676344e+03 1.867928371684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085189. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.26D+02 1.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.74D+02 3.38D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.18D+00 1.03D-01. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.24D-03 4.32D-03. 80 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.89D-07 4.88D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.80D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.33D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.270 -0.819 174.115 5.067 5.167 176.091 361.112 2.722 270.073 14.319 7.326 373.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3567.900S Mon Dec 4 00:11:06 2017 -18.80493 -18.80367 -14.04310 -14.02494 -14.02401 -9.99781 -9.98945 -9.98740 -9.97388 -9.96322 -9.96260 -9.96070 -9.95974 -9.95951 -9.95899 -9.95482 -9.95312 -9.95267 -9.93760 -9.93530 -9.93418 -0.98775 -0.96755 -0.86971 -0.84804 -0.84706 -0.82308 -0.79051 -0.75386 -0.72393 -0.71186 -0.69426 -0.65400 -0.63958 -0.61943 -0.61147 -0.57465 -0.56364 -0.50880 -0.49548 -0.48662 -0.47742 -0.46814 -0.45897 -0.45558 -0.44471 -0.43278 -0.43140 -0.41949 -0.41487 -0.40249 -0.39860 -0.39766 -0.39111 -0.38242 -0.37242 -0.36264 -0.36022 -0.35177 -0.34706 -0.32580 -0.32364 -0.32196 -0.31573 -0.31155 -0.31067 -0.30923 -0.30444 -0.29951 -0.29744 -0.29407 -0.27619 -0.25605 -0.23358 -0.22571 -0.07271 -0.06554 -0.04476 -0.04278 -0.02829 -0.01934 -0.01737 -0.01188 0.01054 0.03336 0.03957 0.05033 0.05569 0.06271 0.06331 0.08472 0.09060 0.10077 0.10509 0.10888 0.11500 0.12418 0.12610 0.13043 0.13237 0.13724 0.14373 0.14728 0.14819 0.15512 0.15734 0.16080 0.16488 0.17042 0.17903 0.18117 0.18785 0.19641 0.20474 0.20928 0.21313 0.22024 0.22726 0.23744 0.24388 0.24478 0.25950 0.26632 0.27400 0.27708 0.28531 0.28909 0.29465 0.30294 0.30866 0.31244 0.31599 0.32359 0.33130 0.33323 0.34075 0.34714 0.35879 0.36855 0.37581 0.38145 0.39027 0.40028 0.40185 0.40997 0.41220 0.41885 0.42681 0.43394 0.43834 0.44931 0.45814 0.46250 0.47412 0.47958 0.48356 0.50069 0.50806 0.52816 0.53400 0.54756 0.56695 0.57302 0.57933 0.58244 0.59505 0.60389 0.60870 0.62130 0.62979 0.63994 0.65490 0.69855 0.70586 0.71880 0.74487 0.75254 0.75878 0.78165 0.79840 0.81111 0.81659 0.82302 0.84796 0.86198 0.87811 0.88772 0.90363 0.91653 0.92501 0.93436 0.94732 0.95516 0.97806 0.98514 0.99776 1.00000 1.04124 1.04458 1.06255 1.08028 1.10472 1.10614 1.11086 1.11981 1.13630 1.14558 1.16475 1.17054 1.19376 1.19722 1.22011 1.23380 1.27438 1.28769 1.29777 1.32824 1.35670 1.42329 1.45018 1.50509 1.70455 1.74461 22.28871 22.41874 22.48577 22.49415 22.51581 22.52122 22.55044 22.56232 22.58116 22.59970 22.61880 22.63712 22.65554 22.69082 22.69629 22.76643 31.47295 31.47459 31.48188 41.52830 41.54617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.299014 -0.293917 0.003407 -0.007621 -0.007677 0.246593 -0.455931 -0.454665 0.431527 -0.435326 -0.436415 -0.542915 -0.378972 -0.293090 0.187150 -0.352197 0.181366 -0.159635 -0.160730 -0.530424 -0.530303 0.247262 0.239662 0.247474 0.238634 0.271740 0.276487 0.276974 0.272132 0.257032 0.260021 0.258504 0.256875 0.227266 0.237842 0.255677 0.227910 0.237297 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 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.299014 -0.293917 0.003407 -0.007621 -0.007677 0.246593 0.030993 0.031442 0.431527 0.112901 0.112690 -0.285882 -0.118951 -0.293090 0.187150 -0.093693 0.181366 -0.159635 -0.160730 0.191560 0.190581 0.00000 -2.17520149e+00 -5.10871909e-02 2.89151870e-01 2.20270017e+02 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