Gaussian 09 GINC-KIMIK2120 CBGUSER 000007740 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,13,14,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.2,10.2/rA:38NNCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23898.inp" -scrdir="/scratch/" chk=000007740.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007740 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 14 14 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 3 4 7 5 6 8 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 1.4643 1.4643 1.4572 1.4644 1.4643 1.4573 1.5192 1.0977 1.0957 1.5192 1.0974 1.0945 1.5193 1.0976 1.0956 1.5194 1.0972 1.0946 1.4659 1.0949 1.0976 1.4658 1.0976 1.095 1.0955 1.0944 1.0962 1.0954 1.0943 1.0961 1.0954 1.0944 1.0961 1.0954 1.0943 1.0961 1.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 3 3 4 5 5 6 1 1 1 9 9 15 1 1 1 10 10 17 2 2 2 11 11 19 2 2 2 12 12 21 1 1 1 13 13 23 2 2 2 14 14 25 3 3 3 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 7 6 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.2534 110.6514 110.646 110.2535 110.6437 110.6416 111.1809 111.7727 110.8281 109.3361 106.2006 107.2958 111.1807 111.9751 110.9324 109.8142 105.0751 107.5797 111.1782 111.7757 110.8274 109.3354 106.1967 107.3007 111.1786 111.9901 110.9273 109.815 105.0713 107.5737 110.9142 111.5002 111.4742 105.7238 109.8156 107.191 110.911 111.467 111.4972 109.8171 105.7324 107.1955 111.8822 112.6112 109.3865 109.212 107.151 106.3044 111.8081 112.5245 109.5256 109.021 107.2655 106.4236 111.8804 112.6141 109.3919 109.205 107.1501 106.3058 111.8084 112.5141 109.5302 109.0303 107.2639 106.4216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 7 8 7 8 13 14 13 14 14 13 14 13 16 20 16 20 -1 -1 -2 -2 180.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1826 179.9102 179.8939 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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 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 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 15 16 9 15 16 10 17 18 10 17 18 13 23 24 13 23 24 11 19 20 11 19 20 12 21 22 12 21 22 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 25 26 2 25 26 2 25 26 -57.2661 65.2236 -175.1412 -179.9981 -57.5084 62.1268 177.269 -59.4758 60.7269 -59.9959 63.2594 -176.538 -59.9992 -177.5378 62.7054 177.4975 59.959 -59.7979 -57.2776 65.2113 -175.1457 -179.9987 -57.5098 62.1331 177.272 -59.4625 60.7391 -60.0056 63.2599 -176.5385 -59.9951 62.7039 -177.5404 177.5099 -59.7911 59.9647 -47.5451 75.9192 -166.1143 -171.4317 -47.9674 69.9991 73.0971 -163.4386 -45.4721 -47.8048 75.2862 -166.5607 -172.2892 -49.1982 68.9549 72.2731 -164.6359 -46.4828 -47.5427 75.9132 -166.1132 -171.4308 -47.9749 69.9987 73.0948 -163.4493 -45.4758 -47.7989 75.2967 -166.5562 -172.3015 -49.2059 68.9412 72.2694 -164.635 -46.4879 15.3462 -108.3725 136.3982 136.391 12.6723 -102.5571 -108.3879 127.8934 12.664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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= 8778 NPrTT= 43144 LenC2= 7932 LenP2D= 25446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00097 0.00255 0.00511 0.00511 0.00541 0.00769 0.00841 0.00842 0.00935 0.01089 0.02238 0.02376 0.02656 0.03485 0.03802 0.04104 0.04155 0.04217 0.04539 0.04819 0.05183 0.05507 0.05509 0.05515 0.05538 0.05560 0.05562 0.05617 0.05647 0.05675 0.05760 0.05770 0.05771 0.05803 0.06359 0.07632 0.09514 0.09579 0.09600 0.09624 0.09738 0.10881 0.12936 0.12948 0.12991 0.13100 0.13128 0.13666 0.15914 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16069 0.16137 0.16509 0.16537 0.17338 0.17664 0.19016 0.19264 0.20724 0.21958 0.21961 0.21986 0.25032 0.26701 0.30435 0.30440 0.30678 0.31520 0.33656 0.33852 0.33941 0.33948 0.33974 0.33986 0.34104 0.34118 0.34119 0.34128 0.34170 0.34188 0.34194 0.34197 0.34224 0.34252 0.34267 0.34288 0.34309 0.34323 0.34328 0.34507 0.34630 0.34803 0.36243 0.36430 0.36440 0.37136 0.37312 0.37873 0.38597 0.40335 1.05558 RFO step: Lambda=-1.12553146D-08. 1 2 3 0.02548813 0.00018819 0.00000001 0.00010986 0.00000174 0.00000174 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 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 A69 A70 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 2.81832 2.81311 2.82277 2.81832 2.81312 2.82277 2.90969 2.11889 2.08827 2.91216 2.12129 2.08652 2.90969 2.11889 2.08827 2.91216 2.12129 2.08652 2.78748 2.08935 2.12209 2.78748 2.12209 2.08935 2.08637 2.08830 2.08981 2.08603 2.08796 2.08962 2.08637 2.08830 2.08981 2.08603 2.08796 2.08962 2.33104 1.96596 1.94727 1.93553 1.96594 1.94726 1.93555 1.97201 1.94182 1.86752 1.91916 1.89559 1.86322 1.98095 1.94188 1.87209 1.91525 1.88886 1.85953 1.97200 1.94181 1.86753 1.91916 1.89560 1.86323 1.98098 1.94188 1.87207 1.91525 1.88885 1.85953 1.97560 1.88592 1.94279 1.89516 1.90053 1.85966 1.97559 1.94279 1.88592 1.90054 1.89514 1.85966 1.91825 1.96575 1.92076 1.88649 1.89621 1.87455 1.91890 1.96637 1.92189 1.88768 1.89588 1.87118 1.91825 1.96575 1.92075 1.88649 1.89621 1.87456 1.91890 1.96638 1.92189 1.88768 1.89588 1.87118 3.13939 3.13935 3.13431 3.13421 -1.27781 0.89090 2.91998 2.81526 -1.29921 0.72986 2.84715 -1.26564 0.76172 -1.23956 0.93083 2.95819 -1.07968 3.10408 1.06786 2.99664 0.89721 -1.13901 -1.27774 0.89096 2.92004 2.81533 -1.29917 0.72991 2.84720 -1.26557 0.76178 -1.23952 0.93090 2.95825 -1.07964 1.06791 3.10413 2.99669 -1.13894 0.89728 -0.96894 1.13554 -3.05658 3.13318 -1.04552 1.04554 1.10020 -3.07850 -0.98744 -0.92740 1.17946 -3.01575 -3.11214 -1.00527 1.08270 1.14843 -3.02789 -0.93991 -0.96895 1.13554 -3.05659 3.13320 -1.04550 1.04556 1.10021 -3.07849 -0.98743 -0.92730 1.17957 -3.01564 -3.11206 -1.00519 1.08278 1.14851 -3.02780 -0.93983 0.50646 -1.66332 2.60215 2.60209 0.43231 -1.58541 -1.66337 2.45004 0.43232 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 0.00011 0.00002 0.00000 0.00014 -0.00002 -0.00003 0.00011 0.00002 0.00000 0.00014 -0.00002 -0.00002 -0.00004 0.00007 -0.00002 0.00007 -0.00004 0.00002 -0.00005 -0.00002 0.00006 -0.00001 -0.00004 0.00002 -0.00005 -0.00001 0.00006 -0.00001 -0.00004 0.00002 -0.00038 -0.00025 0.00017 -0.00037 -0.00023 0.00014 0.00043 -0.00011 -0.00015 -0.00018 0.00012 -0.00012 0.00042 -0.00004 -0.00022 -0.00015 -0.00021 0.00019 0.00044 -0.00011 -0.00016 -0.00018 0.00010 -0.00012 0.00040 -0.00005 -0.00020 -0.00016 -0.00019 0.00019 0.00057 0.00004 -0.00002 -0.00050 -0.00017 0.00004 0.00057 -0.00002 0.00003 -0.00017 -0.00049 0.00004 0.00009 0.00013 -0.00017 0.00009 -0.00008 -0.00006 0.00007 0.00026 -0.00031 0.00028 -0.00018 -0.00014 0.00009 0.00014 -0.00016 0.00009 -0.00008 -0.00007 0.00007 0.00026 -0.00031 0.00028 -0.00018 -0.00013 0.00127 0.00132 -0.00058 -0.00051 0.00250 0.00250 0.00221 0.00277 0.00277 0.00247 0.00660 0.00670 0.00677 0.00611 0.00621 0.00628 0.00109 0.00133 0.00127 0.00165 0.00189 0.00184 0.00245 0.00246 0.00216 0.00273 0.00275 0.00245 0.00668 0.00674 0.00682 0.00620 0.00625 0.00633 0.00107 0.00125 0.00130 0.00162 0.00181 0.00186 0.00238 0.00264 0.00253 0.00235 0.00261 0.00250 0.00253 0.00279 0.00268 0.00386 0.00444 0.00423 0.00371 0.00430 0.00408 0.00369 0.00428 0.00406 0.00240 0.00266 0.00255 0.00236 0.00262 0.00251 0.00255 0.00281 0.00270 0.00383 0.00441 0.00420 0.00372 0.00430 0.00409 0.00368 0.00427 0.00405 0.01980 0.01896 0.02002 0.02008 0.01924 0.02030 0.01901 0.01817 0.01923 -0.00006 -0.00001 -0.00005 -0.00007 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00006 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00010 -0.00012 -0.00016 -0.00011 -0.00013 -0.00015 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00009 -0.00001 -0.00009 0.00006 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00008 -0.00001 -0.00010 0.00005 0.00017 -0.00005 -0.00004 -0.00001 -0.00004 -0.00004 0.00017 -0.00004 -0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00008 -0.00002 0.00003 0.00000 -0.00012 -0.00003 0.00013 -0.00001 0.00002 -0.00003 -0.00009 0.00003 0.00008 -0.00002 0.00003 0.00000 -0.00012 -0.00002 0.00013 -0.00001 0.00002 -0.00003 -0.00009 0.00042 0.00043 -0.00035 -0.00032 0.00023 0.00025 0.00026 0.00062 0.00064 0.00066 0.00131 0.00126 0.00135 0.00094 0.00089 0.00099 0.00026 0.00021 0.00030 0.00062 0.00056 0.00066 0.00024 0.00026 0.00027 0.00063 0.00064 0.00066 0.00126 0.00123 0.00132 0.00088 0.00085 0.00094 0.00029 0.00031 0.00022 0.00065 0.00067 0.00058 0.00070 0.00081 0.00069 0.00070 0.00080 0.00068 0.00068 0.00079 0.00067 0.00070 0.00079 0.00076 0.00077 0.00087 0.00083 0.00076 0.00085 0.00082 0.00070 0.00081 0.00069 0.00070 0.00081 0.00069 0.00068 0.00079 0.00067 0.00072 0.00081 0.00077 0.00077 0.00086 0.00083 0.00076 0.00086 0.00082 0.00196 0.00173 0.00209 0.00210 0.00187 0.00223 0.00173 0.00151 0.00187 -0.00009 -0.00006 -0.00009 -0.00009 -0.00006 -0.00009 0.00002 0.00009 0.00002 0.00004 0.00014 -0.00002 0.00002 0.00009 0.00002 0.00004 0.00014 -0.00002 -0.00003 -0.00003 0.00009 -0.00003 0.00009 -0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00002 -0.00004 0.00000 -0.00004 -0.00001 0.00005 0.00002 -0.00004 0.00003 -0.00049 -0.00037 0.00001 -0.00048 -0.00037 0.00000 0.00046 -0.00013 -0.00017 -0.00018 0.00008 -0.00009 0.00042 -0.00009 -0.00013 -0.00016 -0.00030 0.00024 0.00047 -0.00012 -0.00018 -0.00018 0.00007 -0.00009 0.00042 -0.00010 -0.00012 -0.00016 -0.00030 0.00024 0.00074 -0.00001 -0.00007 -0.00051 -0.00021 0.00000 0.00074 -0.00007 0.00000 -0.00022 -0.00050 0.00000 0.00012 0.00021 -0.00019 0.00011 -0.00008 -0.00019 0.00005 0.00039 -0.00032 0.00030 -0.00021 -0.00023 0.00012 0.00021 -0.00019 0.00011 -0.00008 -0.00019 0.00005 0.00039 -0.00032 0.00030 -0.00021 -0.00023 0.00169 0.00174 -0.00093 -0.00083 0.00273 0.00274 0.00247 0.00340 0.00341 0.00313 0.00791 0.00795 0.00812 0.00706 0.00710 0.00726 0.00135 0.00153 0.00158 0.00227 0.00245 0.00250 0.00269 0.00272 0.00244 0.00336 0.00339 0.00311 0.00794 0.00796 0.00814 0.00708 0.00710 0.00727 0.00136 0.00156 0.00152 0.00227 0.00248 0.00244 0.00308 0.00345 0.00322 0.00305 0.00342 0.00319 0.00321 0.00358 0.00335 0.00455 0.00523 0.00498 0.00449 0.00517 0.00492 0.00445 0.00513 0.00488 0.00311 0.00348 0.00325 0.00306 0.00343 0.00320 0.00322 0.00360 0.00336 0.00454 0.00522 0.00497 0.00449 0.00517 0.00492 0.00445 0.00513 0.00488 0.02177 0.02070 0.02211 0.02218 0.02111 0.02252 0.02075 0.01968 0.02109 2.81823 2.81305 2.82268 2.81823 2.81305 2.82268 2.90971 2.11898 2.08830 2.91220 2.12142 2.08651 2.90971 2.11898 2.08830 2.91220 2.12143 2.08650 2.78746 2.08932 2.12218 2.78745 2.12218 2.08932 2.08638 2.08826 2.08980 2.08608 2.08799 2.08958 2.08638 2.08826 2.08980 2.08608 2.08798 2.08958 2.33107 1.96547 1.94690 1.93554 1.96546 1.94690 1.93555 1.97247 1.94169 1.86735 1.91898 1.89567 1.86313 1.98138 1.94178 1.87196 1.91509 1.88856 1.85978 1.97247 1.94169 1.86735 1.91898 1.89567 1.86313 1.98139 1.94179 1.87195 1.91509 1.88855 1.85978 1.97634 1.88591 1.94272 1.89464 1.90033 1.85966 1.97633 1.94272 1.88592 1.90032 1.89464 1.85966 1.91837 1.96596 1.92057 1.88660 1.89613 1.87437 1.91894 1.96676 1.92157 1.88798 1.89567 1.87095 1.91837 1.96596 1.92057 1.88660 1.89613 1.87436 1.91894 1.96677 1.92157 1.88798 1.89567 1.87095 3.14109 3.14109 3.13338 3.13338 -1.27508 0.89365 2.92245 2.81865 -1.29581 0.73300 2.85507 -1.25769 0.76984 -1.23250 0.93793 2.96545 -1.07833 3.10561 1.06943 2.99891 0.89966 -1.13651 -1.27505 0.89367 2.92248 2.81869 -1.29578 0.73302 2.85514 -1.25760 0.76992 -1.23244 0.93800 2.96552 -1.07829 1.06947 3.10565 2.99897 -1.13646 0.89972 -0.96586 1.13899 -3.05336 3.13623 -1.04210 1.04873 1.10341 -3.07492 -0.98409 -0.92285 1.18469 -3.01077 -3.10765 -1.00011 1.08762 1.15288 -3.02276 -0.93503 -0.96584 1.13902 -3.05334 3.13626 -1.04207 1.04876 1.10343 -3.07490 -0.98406 -0.92276 1.18479 -3.01067 -3.10758 -1.00002 1.08770 1.15296 -3.02267 -0.93495 0.52823 -1.64262 2.62426 2.62427 0.45342 -1.56288 -1.64262 2.46972 0.45342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.086334 0.025486 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.483023e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 3 4 7 5 6 8 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 1.4914 1.4886 1.4937 1.4914 1.4886 1.4937 1.5397 1.1213 1.1051 1.541 1.1225 1.1041 1.5397 1.1213 1.1051 1.5411 1.1225 1.1041 1.4751 1.1056 1.123 1.4751 1.123 1.1056 1.1041 1.1051 1.1059 1.1039 1.1049 1.1058 1.1041 1.1051 1.1059 1.1039 1.1049 1.1058 1.2335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 3 3 4 5 5 6 1 1 1 9 9 15 1 1 1 10 10 17 2 2 2 11 11 19 2 2 2 12 12 21 1 1 1 13 13 23 2 2 2 14 14 25 3 3 3 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 7 6 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.6412 111.5704 110.8976 112.6399 111.57 110.8988 112.9879 111.2581 107.0009 109.9599 108.6092 106.7547 113.5003 111.2614 107.2626 109.7357 108.2239 106.5434 112.9872 111.2576 107.0014 109.9596 108.61 106.755 113.5016 111.2617 107.2615 109.7359 108.2231 106.5433 113.1933 108.0553 111.3135 108.5844 108.8926 106.5509 113.1932 111.3136 108.0553 108.8932 108.5837 106.5509 109.9077 112.6293 110.0512 108.0877 108.6449 107.404 109.9446 112.6647 110.1163 108.1559 108.6261 107.2108 109.9078 112.6292 110.051 108.0877 108.6449 107.4041 109.9447 112.6651 110.1161 108.1562 108.6257 107.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 7 8 7 13 14 13 14 13 14 16 20 16 -1 -1 -2 179.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8713 179.5828 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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 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 12 12 12 12 12 8 8 8 8 8 8 8 8 9 15 16 9 15 16 10 17 18 10 17 18 13 23 24 13 23 24 11 19 20 11 19 20 12 21 22 12 21 22 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 25 26 2 25 26 2 25 -73.2131 51.0451 167.3025 161.3024 -74.4394 41.818 163.1298 -72.5159 43.6431 -71.0214 53.3329 169.4919 -61.8609 177.8506 61.1838 171.6949 51.4064 -65.2604 -73.2089 51.048 167.3059 161.3063 -74.4368 41.821 163.1326 -72.5116 43.6469 -71.0192 53.3366 169.4951 -61.859 61.1865 177.8535 171.6978 -65.2567 51.4104 -55.5162 65.0618 -175.1292 179.5182 -59.9038 59.9052 63.037 -176.3851 -56.576 -53.1362 67.5781 -172.7897 -178.3122 -57.5979 62.0343 65.8004 -173.4854 -53.8531 -55.5165 65.0615 -175.1295 179.5193 -59.9027 59.9063 63.0374 -176.3846 -56.5755 -53.1306 67.5845 -172.7836 -178.3081 -57.5931 62.0389 65.8048 -173.4801 -53.8482 29.0181 -95.3011 149.0923 149.0888 24.7696 -90.837 -95.3039 140.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,13,14,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.2,10.2/rA:38NNCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195503 0.000000 1.464292 4.864396 0.000000 1.464340 6.659228 2.402704 0.000000 4.864026 1.464364 4.638603 6.292329 0.000000 6.659131 1.464258 6.292727 8.122987 2.402697 0.000000 1.457181 4.852275 2.402620 2.402582 4.842435 6.267861 0.000000 4.852151 1.457310 4.842669 6.267844 2.402674 2.402556 4.132976 0.000000 2.461639 5.771560 1.519207 2.853129 5.273742 7.134735 3.757050 6.021919 0.000000 2.461704 7.362020 3.759374 1.519240 6.929184 8.796395 2.884481 6.774956 4.238732 0.000000 5.771317 2.461727 5.273859 7.134439 1.519290 2.853260 6.021807 3.757199 5.548725 7.916513 0.000000 7.362211 2.461717 6.929857 8.796788 3.759493 1.519373 6.775248 2.884525 7.917099 9.511534 4.238960 0.000000 2.407735 3.467532 2.847912 3.706167 3.639698 4.845244 1.465879 2.667111 4.245491 4.211221 4.945794 5.353473 0.000000 3.467451 2.407730 3.639810 4.845298 2.847776 3.706038 2.667190 1.465800 4.945777 5.353374 4.245447 4.211220 1.201316 0.000000 2.131096 5.328725 1.097717 2.722021 5.364903 6.712968 2.663673 5.216094 2.148796 4.136250 6.009997 7.130743 3.209404 4.018032 0.000000 2.117916 3.832198 1.095669 3.363479 3.656194 5.237393 2.684918 3.982584 2.106490 4.571096 4.270042 5.910751 2.518798 2.976272 1.766531 0.000000 2.133344 7.118336 2.678818 1.097374 6.940157 8.572314 2.711545 6.673423 3.223662 2.154662 7.785523 9.085558 4.076837 5.237131 2.535464 3.708429 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.15942 0.83080 0.83904 0.74410 0.92950 0.93569 1.15498 0.07268 0.07192 0.30263 1.15942 0.83080 0.83906 0.74418 0.92945 0.93562 1.15499 0.07258 0.07197 0.30269 1.17427 0.81419 0.73353 0.59956 0.94092 0.85715 0.86150 0.17813 0.04336 0.12752 1.17426 0.81421 0.73408 0.58950 0.80136 0.94405 0.91630 0.05222 0.15765 0.13942 1.17427 0.81419 0.73353 0.59957 0.94091 0.85713 0.86154 0.17809 0.04340 0.12754 1.17426 0.81421 0.73407 0.58953 0.80140 0.94399 0.91632 0.05219 0.15770 0.13947 1.17422 0.81415 0.73580 0.63148 0.86982 0.85761 0.96630 0.09595 0.07546 0.21869 1.17422 0.81415 0.73579 0.63153 0.86984 0.85757 0.96625 0.09592 0.07549 0.21870 1.17420 0.81432 0.72586 0.67845 0.91826 0.88048 0.93019 0.22321 0.14890 0.24952 1.17420 0.81431 0.72554 0.68287 0.91950 0.91064 0.89975 0.23263 0.20297 0.18213 1.17420 0.81432 0.72587 0.67845 0.91824 0.88048 0.93022 0.22324 0.14891 0.24951 1.17420 0.81431 0.72554 0.68291 0.91949 0.91060 0.89972 0.23261 0.20295 0.18218 1.17446 0.81368 0.74465 0.30330 0.95670 0.80372 0.81816 0.03611 0.20276 0.18552 1.17446 0.81368 0.74466 0.30318 0.95672 0.80372 0.81818 0.03604 0.20277 0.18549 0.52071 0.29849 0.51852 0.23461 0.52083 0.30138 0.52252 0.23954 0.52074 0.29840 0.51854 0.23456 0.52088 0.30126 0.52247 0.23963 0.51596 0.23588 0.51676 0.26814 0.51675 0.26816 0.51592 0.23594 0.51182 0.25391 0.51816 0.26127 0.51452 0.26527 0.51128 0.25061 0.51840 0.26107 0.51451 0.26549 0.51184 0.25387 0.51814 0.26132 0.51456 0.26519 0.51126 0.25064 0.51838 0.26112 0.51453 0.26546 0.0008 0.2812 -0.0011 0.2812 -76.7573 -87.2830 -90.1774 -0.0007 3.3511 -0.0007 7.9819 -2.5438 -5.4382 -0.0007 3.3511 -0.0007 0.0107 15.6532 0.0042 0.0010 9.5458 -0.0077 0.0000 4.5713 0.0003 -0.9393 -4883.5199 -1060.6330 -441.6826 -0.0013 2.0940 0.0279 0.0008 7.0822 -0.0016 -1017.1812 -935.4875 -246.0892 0.0012 -0.6372 0.0051 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 0 172.1418 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,13,14,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.2,10.2/rA:38NNCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.407145 0.000000 1.491392 5.093979 0.000000 1.488635 6.892922 2.479841 0.000000 5.093827 1.491389 4.768726 6.553240 0.000000 6.892926 1.488637 6.553418 8.377162 2.479821 0.000000 1.493745 4.966824 2.468516 2.456348 5.029280 6.388152 0.000000 4.966797 1.493747 5.029385 6.388102 2.468509 2.456370 4.183650 0.000000 2.527585 5.728919 1.539743 3.142981 5.041734 7.130748 3.827365 5.948923 0.000000 2.533850 7.609970 3.844821 1.541049 7.214910 9.060586 3.100017 6.916860 4.375588 0.000000 5.728915 2.527570 5.041878 7.130745 1.539742 3.142899 5.948940 3.827364 4.962918 7.976713 0.000000 7.610148 2.533872 7.215262 9.060796 3.844828 1.541051 6.917063 3.100042 7.976893 9.823835 4.375561 0.000000 2.478437 3.572498 2.977962 3.780692 3.810603 4.955151 1.475072 2.708584 4.237990 4.368380 4.906581 5.511799 0.000000 3.572492 2.478436 3.810670 4.955125 2.977933 3.780710 2.708585 1.475072 4.906568 5.511683 4.238004 4.368438 1.233531 0.000000 2.166588 5.754752 1.121267 2.698172 5.625371 7.169646 2.868994 5.668341 2.192429 4.210201 5.819237 7.637291 3.559275 4.437800 0.000000 2.099804 4.042977 1.105066 3.396715 3.840605 5.484252 2.538755 4.086620 2.162852 4.627809 4.151254 6.121855 2.463235 3.013277 1.786840 0.000000 2.165189 7.345768 2.867713 1.122537 7.196165 8.811335 2.682513 6.784488 3.754143 2.191626 7.764097 9.325179 4.110168 5.323382 2.640375 3.753158 0.000000 2.100161 7.350873 2.572926 1.104141 6.847759 8.837486 3.386873 7.039653 2.681461 2.158287 7.214993 9.594286 4.571258 5.668616 2.771253 3.633410 1.784672 0.000000 5.754453 2.166579 5.625260 7.169283 1.121267 2.698159 5.668113 2.868958 5.818977 7.636714 2.192424 4.210191 4.437659 3.559202 6.557391 4.781354 7.898240 7.478721 0.000000 4.042761 2.099809 3.840492 5.484012 1.105067 3.396713 4.086462 2.538774 4.151023 6.121496 2.162861 4.627833 3.013187 2.463216 4.781312 3.017440 6.176031 5.784991 1.786843 0.000000 7.345688 2.165196 7.196267 8.811221 2.867660 1.122539 6.784489 2.682574 7.764004 9.324835 3.754003 2.191632 5.323403 4.110209 7.898523 6.176226 9.311811 9.317726 2.640305 3.753149 0.000000 7.350833 2.100149 6.847889 8.837447 2.572907 1.104141 7.039663 3.386884 7.214945 9.594039 2.681337 2.158279 5.668607 4.571249 7.479033 5.785188 9.317810 9.177558 2.771289 3.633387 1.784673 0.000000 2.115997 5.633292 3.410185 2.611490 5.669359 7.002031 1.105637 4.656562 4.622273 2.662410 6.728361 7.560693 2.106611 3.237319 3.823887 3.585479 2.875679 3.660675 6.144249 4.713436 7.249698 7.723989 0.000000 2.170646 5.445105 2.760952 2.780252 5.721051 6.813510 1.122962 4.667637 4.259653 3.609433 6.551743 7.117371 2.123578 3.247849 2.709049 2.858379 2.532086 3.707217 6.465704 4.869922 7.310104 7.488600 1.786295 0.000000 5.444983 2.170650 5.721084 6.813326 2.760969 2.780249 4.667551 1.122963 6.551660 7.117005 4.259656 3.609399 3.247817 2.123586 6.465844 4.870047 7.309958 7.488466 2.709027 2.858451 2.532118 3.707236 4.919270 5.298353 0.000000 5.633328 2.115998 5.669513 7.002063 3.410178 2.611548 4.656622 1.105634 6.728392 7.560583 4.622262 2.662464 3.237338 2.106598 6.144548 4.713602 7.249787 7.724053 3.823870 3.585482 2.875815 3.660709 5.113400 4.919433 1.786295 0.000000 2.754885 5.413832 2.178867 3.524404 4.495618 6.785681 4.021087 5.676522 1.104061 4.463651 4.456888 7.808214 4.221636 4.750396 3.107928 2.516712 4.356996 3.131439 5.122375 3.580659 7.305423 6.831310 4.696605 4.695399 6.128280 6.580227 0.000000 2.869431 6.803888 2.213911 2.929629 6.096461 8.219692 4.305471 6.938263 1.105079 4.104874 6.021934 9.060581 4.997163 5.805233 2.566070 3.104937 3.514953 2.126347 6.817988 5.167286 8.826821 8.313925 4.957843 4.672902 7.498607 7.708813 1.788225 0.000000 3.473218 5.778503 2.182064 4.134078 5.120466 7.084011 4.616137 6.233705 1.105880 5.446023 4.733891 7.865215 4.847579 5.353750 2.527766 2.477369 4.588821 3.645423 5.986201 4.406311 7.826830 7.035345 5.519957 4.912454 6.936842 6.960307 1.795163 1.781920 0.000000 2.747156 7.408818 4.040595 2.180351 6.837089 8.832066 3.455517 6.782134 4.319143 1.103879 7.601808 9.742912 4.464813 5.478184 4.650819 4.737050 3.107997 2.530839 7.132595 5.741298 9.013370 9.313762 3.020200 4.218560 6.856663 7.545253 4.136211 4.105207 5.424584 0.000000 2.897776 7.553390 4.328382 2.215373 7.328520 8.957440 2.899145 6.668020 5.128821 1.104902 8.259803 9.629954 4.136748 5.269417 4.651560 4.946144 2.550393 3.100008 7.712020 6.274028 9.158449 9.601371 2.130367 3.342220 6.810037 7.209007 5.207971 5.010613 6.175739 1.788706 0.000000 3.475534 8.689454 4.629578 2.183970 8.269042 10.147959 4.103358 8.014164 5.004710 1.105780 8.961803 10.898136 5.434844 6.598106 4.841609 5.522200 2.541159 2.455827 8.695389 7.169993 10.426320 10.661963 3.664188 4.449848 8.221112 8.639090 5.173327 4.510439 6.042259 1.794721 1.779488 0.000000 5.414014 2.754872 4.495930 6.785903 2.178867 3.524317 5.676684 4.021108 4.457078 7.808283 1.104061 4.463626 4.750496 4.221698 5.122802 3.581004 7.305739 6.831587 3.107925 2.516727 4.356875 3.131270 6.580354 6.128494 4.695426 4.696601 4.180234 5.533293 4.061847 7.565072 8.127858 8.756956 0.000000 6.803898 2.869411 6.096655 8.219707 2.213909 2.929521 6.938292 4.305448 6.021979 9.060381 1.105080 4.104821 5.805243 4.997164 6.818335 5.167562 8.826956 8.313998 2.566055 3.104943 3.514755 2.126202 7.708770 7.498733 4.672861 4.957821 5.533116 7.077621 5.708415 8.678195 9.308958 10.055691 1.788226 0.000000 5.778405 3.473206 5.120493 7.083896 2.182061 4.134005 6.233649 4.616137 4.733772 7.864934 1.105880 5.445995 5.353729 4.847585 5.986311 4.406449 7.826800 7.035276 2.527765 2.477375 4.588682 3.645320 6.960217 6.936831 4.912469 5.519949 4.061569 5.708224 4.527343 7.379044 8.262576 8.797608 1.795163 1.781923 0.000000 7.409029 2.747144 6.837477 8.832340 4.040612 2.180355 6.782326 3.455458 7.602059 9.742989 4.319182 1.103880 5.478245 4.464790 7.133216 5.741656 9.013778 9.314087 4.650832 4.737051 3.108003 2.530862 7.545356 6.857005 4.218467 3.020110 7.565075 8.678490 7.379394 9.745666 9.608117 10.783665 4.136239 4.105268 5.424623 0.000000 7.553697 2.897856 7.328997 8.957779 4.328430 2.215379 6.668357 2.899239 8.260106 9.630080 5.128848 1.104902 5.269657 4.136913 7.712731 6.274501 9.158920 9.601742 4.651545 4.946238 2.550375 3.100002 7.209239 6.810556 3.342194 2.130518 8.127908 9.309289 8.262967 9.608171 9.316640 10.703559 5.208041 5.010585 6.175763 1.788710 0.000000 8.689600 3.475542 8.269354 10.148139 4.629554 2.183969 8.014362 4.103415 8.961921 10.898101 5.004598 1.105779 6.598225 5.434917 8.695939 7.170316 10.426651 10.662170 4.841590 5.522199 2.541192 2.455782 8.639201 8.221486 4.449863 3.664304 8.756812 10.055826 8.797826 10.783537 10.703410 11.977378 5.173200 4.510284 6.042148 1.794718 1.779483 0.000000 1.1273100 0.2590133 0.2285254 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= 183 184 184 184 184 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 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= 8778 NPrTT= 43144 LenC2= 7884 LenP2D= 25225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.14D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -579.885472703786 -580.007572997280 -0.122100293494 -580.232112822877 -0.224539825597 -580.234079641892 -0.001966819015 -580.237936240973 -0.003856599081 -580.238016529003 -0.000080288030 -580.238020284861 -0.000003755858 -580.238067879545 -0.000047594684 -580.238067924617 -0.000000045072 -580.238067981313 -0.000000056696 -580.238068077008 -0.000000095695 -580.238068083973 -0.000000006965 -580.238068084049 -0.000000000075 -580.238068084088 -0.000000000039 -580.238068084 14 5.781237875486e+02 -3.175602662557e+03 1.103119723998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 2818572288 MDV= 2660620738 LenX= 2660620738 LenY= 2660584953 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20141956e-04 1.10649136e-01 -4.33153372e-04 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 7 7 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 1 1 1 1 1 1 1 0.003698486 -0.009614803 -0.002779775 -0.003626932 -0.009561673 0.002734014 -0.006314764 -0.015596442 -0.006036154 0.005724982 0.000323106 -0.018887920 0.006250755 -0.015652447 0.006112157 -0.005816664 0.000222540 0.019039894 -0.017146866 0.006677118 -0.009543107 0.017061174 0.006648843 0.009567029 0.000876193 -0.011015355 0.007367862 0.010872328 0.007323109 -0.002565790 -0.000952224 -0.010931528 -0.007357697 -0.010810790 0.007316238 0.002520473 0.052976610 0.003661184 0.007581764 -0.052933513 0.003675078 -0.007578317 0.002421089 0.006103810 0.013550526 -0.005913123 0.007126183 -0.002431476 0.005315512 0.004313394 0.014057872 -0.003738766 -0.007236834 0.002993273 -0.002429006 0.006127809 -0.013599470 0.005956267 0.007125561 0.002434193 -0.005324359 0.004350169 -0.014133277 0.003761703 -0.007163297 -0.002998843 0.006869596 0.001540221 -0.004611369 0.003779000 0.007448115 0.013606805 -0.003768334 0.007443765 -0.013581425 -0.006847425 0.001509090 0.004565902 -0.000009850 0.000478320 -0.006062008 0.006467928 -0.001719362 0.000217611 -0.003482077 -0.004459985 0.004035518 -0.004487784 -0.001949727 -0.003522760 -0.000928395 0.006979496 -0.000963765 0.006964584 -0.000381491 -0.000789468 0.000014320 0.000470585 0.006097654 -0.006423198 -0.001707872 -0.000213460 0.003526622 -0.004499661 -0.004082553 0.004479629 -0.001933680 0.003488842 0.000929323 0.006954083 0.000984981 -0.006992028 -0.000393659 0.000782267 0.052976610 0.010012674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.256435467855 -580.256506408485 -0.000070940630 -580.256485393525 0.000021014960 -580.256484314217 0.000001079308 -580.256486069986 -0.000001755769 -580.256486066791 0.000000003195 -580.256486080032 -0.000000013240 -580.256486085733 -0.000000005702 -580.256486085764 -0.000000000030 -580.256486085777 -0.000000000013 -580.256486086 10 5.770268792013e+02 -3.137182025066e+03 1.084592981373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 2818572288 MDV= 2660620738 LenX= 2660620738 LenY= 2660584953 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= 17766 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 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 -13.984927 -13.984926 -9.936589 -9.936581 -9.914998 -9.914996 -9.908725 -9.908723 -9.897889 -9.896272 -9.880780 -9.880780 -9.876375 -9.876373 -0.833525 -0.832684 -0.702710 -0.680925 -0.680886 -0.676834 -0.644352 -0.618425 -0.589275 -0.554582 -0.554173 -0.511567 -0.503794 -0.450239 -0.431997 -0.420581 -0.416343 -0.408922 -0.405072 -0.381672 -0.380264 -0.378357 -0.373043 -0.369429 -0.356659 -0.335419 -0.334744 -0.322499 -0.321923 -0.310636 -0.309586 -0.306291 -0.305284 -0.297394 -0.295269 -0.282059 -0.281598 -0.224551 -0.214389 -0.159441 -0.159107 0.005337 0.030884 0.077062 0.082602 0.091299 0.096419 0.097251 0.105606 0.119866 0.121871 0.127226 0.129359 0.132487 0.139423 0.139933 0.147623 0.151676 0.160532 0.161676 0.163360 0.164080 0.172453 0.175393 0.180749 0.186098 0.189652 0.194061 0.194638 0.198194 0.204468 0.207326 0.214760 0.215373 0.219354 0.223307 0.223690 0.244266 0.247522 0.265622 0.273559 0.274993 0.276405 0.290544 0.300151 0.303396 0.309870 0.312569 0.319836 0.322563 0.331453 0.337394 0.339750 0.356604 0.369046 0.375999 0.376092 0.408641 0.409432 0.410276 0.420270 0.430347 0.454016 0.455783 0.461928 0.475101 0.483230 0.485289 0.511316 0.513639 0.519472 0.552778 0.592786 0.616111 0.632888 0.684412 0.734268 0.784994 0.786855 0.815393 0.845253 0.873304 0.874169 0.895206 0.900510 0.914803 0.917275 0.924019 0.959833 0.970607 0.978689 0.989276 1.027347 1.030383 1.037925 1.050921 1.052331 1.060206 1.065149 1.077937 1.087795 1.096184 1.104330 1.123186 1.128322 1.134518 1.156893 1.192385 1.196412 1.221840 1.227637 1.259333 1.291278 1.304796 1.348718 1.373887 1.391966 1.398887 1.511189 1.545202 22.398648 22.523217 22.528773 22.565554 22.575881 22.610735 22.640497 22.645591 22.654178 22.656066 22.673980 22.871171 31.541192 31.544282 22.049688 22.049731 15.957665 15.958480 15.958891 15.959019 15.958742 15.958896 15.945057 15.959214 15.957126 15.957129 15.957023 15.957198 1.711264 1.716261 1.621849 1.396800 1.390725 1.450783 1.568539 1.515576 1.590616 1.384420 1.390031 1.422049 1.418544 1.202328 1.137485 1.116819 1.133271 1.058582 1.033204 1.083710 1.017834 1.003687 1.021114 1.186243 1.274166 1.103187 1.117229 1.162954 1.167084 1.145553 1.191130 1.209389 1.229855 1.245296 1.281692 1.191588 1.188527 1.285336 1.224098 1.659507 1.681257 1.588482 1.393006 0.943634 1.263686 1.096925 0.999756 1.097438 1.032021 1.455095 1.291490 1.389680 1.266903 1.119448 1.028318 1.199168 1.193050 1.170609 0.988605 1.250667 1.252445 0.998355 1.333400 0.734359 1.100611 1.007694 1.382648 1.244348 1.232806 1.379942 1.390102 1.315749 1.300802 1.157779 1.482458 1.294478 1.422214 1.290803 1.309817 1.534708 1.345864 1.503397 1.595360 1.527462 1.372079 1.363655 1.255764 1.284912 1.824099 1.304149 1.696328 1.874894 1.963197 2.012768 1.595238 1.864315 2.053672 2.374235 2.040425 2.154098 2.181811 1.811051 1.962001 2.221944 2.284736 1.666278 1.646304 1.864704 1.751152 1.983915 2.204134 1.435231 1.899669 1.892811 2.106720 1.942638 2.238577 2.338329 2.399286 2.386346 2.504122 3.026420 2.646799 3.121952 3.048182 2.914169 3.082543 3.053111 3.414022 2.956975 2.951588 2.925496 2.724799 2.576391 2.685902 2.631268 2.645230 2.745978 2.583042 2.803748 2.577803 2.606494 2.578241 2.806031 2.580617 2.531708 2.591741 2.694800 2.633295 2.649103 2.653636 3.301248 2.810917 3.159846 2.700615 2.791204 2.802832 2.800918 3.981482 3.856635 57.381989 57.402607 57.402501 57.410752 57.409701 57.399970 57.376465 57.381695 57.382099 57.383259 57.377786 57.446422 80.072139 80.072609 5.770268792013D+02 PT3212.100S 2017-04-14T21:01:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N 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 H H H H H H H -0.040750 -0.040759 -0.330139 -0.323059 -0.330173 -0.323147 -0.439484 -0.439465 -0.743396 -0.744532 -0.743426 -0.744502 -0.039057 -0.038894 0.180803 0.246870 0.177795 0.237949 0.180852 0.246892 0.177866 0.237902 0.248163 0.215096 0.215090 0.248139 0.234270 0.220570 0.220208 0.238108 0.220530 0.219996 0.234295 0.220542 0.220243 0.238097 0.220497 0.220011 0.00000 -9.91500 -9.90873 -9.90872 -9.89789 -9.89627 -9.88078 -9.88078 -9.87637 -9.87637 -0.83353 -0.83268 -0.70271 -0.68093 -0.68089 -0.67683 -0.64435 -0.61842 -0.58928 -0.55458 -0.55417 -0.51157 -0.50379 -0.45024 -0.43200 -0.42058 -0.41634 -0.40892 -0.40507 -0.38167 -0.38026 -0.37836 -0.37304 -0.36943 -0.35666 -0.33542 -0.33474 -0.32250 -0.32192 -0.31064 -0.30959 -0.30629 -0.30528 -0.29739 -0.29527 -0.28206 -0.28160 -0.22455 -0.21439 -0.15944 -0.15911 0.00534 0.03088 0.07706 0.08260 0.09130 0.09642 0.09725 0.10561 0.11987 0.12187 0.12723 0.12936 0.13249 0.13942 0.13993 0.14762 0.15168 0.16053 0.16168 0.16336 0.16408 0.17245 0.17539 0.18075 0.18610 0.18965 0.19406 0.19464 0.19819 0.20447 0.20733 0.21476 0.21537 0.21935 0.22331 0.22369 0.24427 0.24752 0.26562 0.27356 0.27499 0.27640 0.29054 0.30015 0.30340 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.15948 0.83081 0.83608 0.76950 0.90850 0.90205 1.17574 0.07874 0.07451 0.36401 1.15948 0.83081 0.83608 0.76950 0.90848 0.90204 1.17578 0.07872 0.07449 0.36404 1.17434 0.81423 0.73153 0.62500 0.93229 0.83273 0.85912 0.17517 0.03136 0.13554 1.17435 0.81424 0.73330 0.61018 0.78618 0.93697 0.90058 0.05735 0.15314 0.13683 1.17434 0.81423 0.73153 0.62500 0.93228 0.83272 0.85914 0.17517 0.03135 0.13555 1.17435 0.81424 0.73330 0.61018 0.78617 0.93696 0.90058 0.05734 0.15312 0.13685 1.17429 0.81418 0.73333 0.64875 0.85746 0.84926 0.94923 0.09265 0.09045 0.19460 1.17429 0.81418 0.73333 0.64874 0.85746 0.84926 0.94922 0.09265 0.09045 0.19460 1.17425 0.81434 0.72663 0.67868 0.91578 0.86991 0.91933 0.22478 0.14193 0.22203 1.17425 0.81435 0.72634 0.68110 0.90962 0.90818 0.88842 0.21069 0.20830 0.17130 1.17425 0.81434 0.72663 0.67868 0.91578 0.86991 0.91933 0.22477 0.14194 0.22203 1.17425 0.81435 0.72634 0.68111 0.90961 0.90818 0.88843 0.21068 0.20829 0.17133 1.17450 0.81377 0.74761 0.32924 0.94062 0.79262 0.81229 0.02210 0.20997 0.19433 1.17450 0.81377 0.74761 0.32925 0.94062 0.79262 0.81229 0.02210 0.20997 0.19432 0.51180 0.31232 0.51424 0.24947 0.51139 0.31535 0.51793 0.27176 0.51180 0.31232 0.51424 0.24947 0.51139 0.31535 0.51793 0.27177 0.51115 0.25762 0.50628 0.28464 0.50628 0.28465 0.51116 0.25761 0.50861 0.26200 0.51310 0.28167 0.50942 0.28042 0.50813 0.25873 0.51335 0.27716 0.50946 0.27867 0.50861 0.26200 0.51310 0.28167 0.50942 0.28042 0.50813 0.25873 0.51335 0.27716 0.50946 0.27866 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 N N 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 H H H H H H H -0.099423 -0.099420 -0.311316 -0.303110 -0.311315 -0.303099 -0.404204 -0.404204 -0.687652 -0.692557 -0.687658 -0.692571 -0.037046 -0.037058 0.175883 0.236284 0.173260 0.210307 0.175878 0.236287 0.173257 0.210305 0.231223 0.209077 0.209075 0.231230 0.229394 0.205227 0.210154 0.233143 0.209485 0.211875 0.229396 0.205227 0.210154 0.233144 0.209489 0.211878 0.00000 5.91208332e-05 7.33038693e-02 -7.65333600e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.1863 -0.0002 0.1863 -77.2326 -87.1839 -90.7843 0.0003 4.1001 -0.0004 7.8343 -2.1170 -5.7174 0.0003 4.1001 -0.0004 -0.0003 13.4110 0.0126 -0.0001 10.8096 0.0018 0.0003 3.1574 0.0035 -1.1821 -5062.3695 -1159.1695 -396.0354 -0.0151 17.5183 -0.0218 0.0188 21.4823 0.0194 -1056.6186 -972.8367 -255.8225 0.0059 6.3849 -0.0070 0 -580.2564861 3.807E-9 7.414E-6 5.8246312,-1.5739193,-4.2507119,0.000194,3.0483157,-0.0003273 C01 [X(C12H24N2)] 0.0000591 0.0733039 -0.0000765 @ -0.000003804 0.000006095 0.000008266 0.000002891 0.000008591 -0.000007729 0.000008749 0.000023825 0.000004234 -0.000014713 -0.000006854 0.000018152 -0.000009779 0.000022394 -0.000004649 0.000014050 -0.000007452 -0.000017044 0.000007351 -0.000029586 -0.000005898 -0.000010381 -0.000029742 0.000012017 -0.000005231 -0.000004622 -0.000011305 -0.000005932 -0.000005455 -0.000003482 0.000006875 -0.000006019 0.000010676 0.000008040 -0.000004455 0.000002675 0.000002724 0.000010742 -0.000005357 -0.000001516 0.000009629 -0.000000424 -0.000001761 -0.000002075 -0.000004460 0.000002427 0.000000638 -0.000001313 -0.000002379 -0.000000477 0.000000327 0.000005735 0.000001594 -0.000007398 0.000002233 -0.000002238 0.000003462 -0.000003287 0.000000138 0.000001638 0.000003212 -0.000000027 0.000000379 -0.000006211 0.000002704 0.000006938 -0.000004960 0.000003810 -0.000003259 0.000004618 0.000001560 0.000002582 -0.000002766 0.000001050 -0.000002094 0.000001897 0.000004964 0.000004044 0.000001684 -0.000000292 0.000001698 0.000001681 -0.000004568 0.000000314 0.000003315 -0.000003072 0.000001989 -0.000000931 0.000002231 0.000001406 0.000006641 0.000004928 -0.000002909 0.000001363 0.000002010 0.000000537 -0.000001696 -0.000000410 -0.000001771 -0.000000531 -0.000005271 -0.000000663 -0.000003549 -0.000003413 -0.000001716 0.000001148 0.000002168 -0.000001738 -0.000005572 0.000005117 0.000002766 -0.000001639 0.000001841 -0.000000890 172.1418 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,13,14,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.2,10.2/rA:38NNCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000007740 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,13,14,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.2,10.2/rA:38NNCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1344.inp" -scrdir="/scratch/" chk=000007740-Freq.chk nprocshared=8 mem=31GB #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 000007740 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 14 14 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000029 0.000007 0.022701 0.007609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157603e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.3056736085 188 432 188 55 55 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 0 172.1418 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,13,14,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.2,10.2/rA:38NNCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.407145 0.000000 1.491392 5.093978 0.000000 1.488635 6.892923 2.479841 0.000000 5.093826 1.491388 4.768725 6.553240 0.000000 6.892926 1.488637 6.553418 8.377162 2.479821 0.000000 1.493745 4.966824 2.468516 2.456348 5.029280 6.388152 0.000000 4.966797 1.493747 5.029385 6.388102 2.468508 2.456370 4.183651 0.000000 2.527585 5.728919 1.539743 3.142981 5.041734 7.130748 3.827365 5.948924 0.000000 2.533851 7.609971 3.844821 1.541048 7.214911 9.060587 3.100017 6.916861 4.375589 0.000000 5.728914 2.527570 5.041877 7.130745 1.539742 3.142900 5.948940 3.827364 4.962917 7.976713 0.000000 7.610147 2.533872 7.215261 9.060796 3.844827 1.541051 6.917063 3.100041 7.976893 9.823835 4.375561 0.000000 2.478437 3.572498 2.977962 3.780693 3.810602 4.955151 1.475073 2.708584 4.237990 4.368380 4.906580 5.511798 0.000000 3.572491 2.478436 3.810670 4.955124 2.977933 3.780710 2.708585 1.475072 4.906568 5.511683 4.238004 4.368438 1.233530 0.000000 2.166587 5.754751 1.121267 2.698172 5.625370 7.169645 2.868994 5.668341 2.192429 4.210201 5.819236 7.637291 3.559275 4.437800 0.000000 2.099804 4.042976 1.105066 3.396715 3.840605 5.484252 2.538755 4.086620 2.162852 4.627809 4.151253 6.121855 2.463235 3.013276 1.786840 0.000000 2.165189 7.345768 2.867714 1.122537 7.196164 8.811335 2.682512 6.784488 3.754143 2.191625 7.764096 9.325178 4.110168 5.323381 2.640375 3.753158 0.000000 2.100161 7.350872 2.572926 1.104140 6.847758 8.837485 3.386873 7.039653 2.681461 2.158287 7.214993 9.594286 4.571258 5.668616 2.771253 3.633410 1.784672 0.000000 5.754453 2.166579 5.625260 7.169283 1.121267 2.698159 5.668114 2.868958 5.818977 7.636714 2.192424 4.210191 4.437659 3.559203 6.557391 4.781354 7.898240 7.478721 0.000000 4.042761 2.099809 3.840491 5.484012 1.105067 3.396713 4.086462 2.538774 4.151023 6.121496 2.162862 4.627833 3.013187 2.463215 4.781312 3.017439 6.176030 5.784990 1.786844 0.000000 7.345688 2.165197 7.196267 8.811221 2.867661 1.122539 6.784490 2.682574 7.764005 9.324836 3.754004 2.191631 5.323403 4.110209 7.898523 6.176226 9.311811 9.317726 2.640306 3.753150 0.000000 7.350833 2.100149 6.847889 8.837448 2.572907 1.104140 7.039663 3.386884 7.214945 9.594040 2.681338 2.158279 5.668607 4.571249 7.479033 5.785188 9.317810 9.177559 2.771290 3.633387 1.784673 0.000000 2.115997 5.633292 3.410185 2.611490 5.669359 7.002032 1.105637 4.656563 4.622273 2.662410 6.728361 7.560693 2.106611 3.237319 3.823887 3.585480 2.875679 3.660674 6.144250 4.713436 7.249698 7.723990 0.000000 2.170646 5.445106 2.760953 2.780252 5.721050 6.813510 1.122962 4.667637 4.259653 3.609433 6.551742 7.117370 2.123578 3.247848 2.709050 2.858379 2.532086 3.707217 6.465705 4.869922 7.310104 7.488600 1.786295 0.000000 5.444982 2.170651 5.721084 6.813326 2.760969 2.780250 4.667551 1.122964 6.551660 7.117005 4.259657 3.609399 3.247817 2.123586 6.465844 4.870046 7.309957 7.488465 2.709027 2.858451 2.532118 3.707236 4.919270 5.298353 0.000000 5.633327 2.115998 5.669513 7.002064 3.410178 2.611549 4.656623 1.105634 6.728393 7.560583 4.622262 2.662464 3.237337 2.106599 6.144548 4.713602 7.249787 7.724053 3.823870 3.585482 2.875815 3.660710 5.113401 4.919433 1.786295 0.000000 2.754885 5.413832 2.178867 3.524405 4.495618 6.785681 4.021087 5.676522 1.104061 4.463652 4.456888 7.808214 4.221636 4.750396 3.107927 2.516712 4.356996 3.131439 5.122376 3.580659 7.305424 6.831311 4.696605 4.695399 6.128280 6.580227 0.000000 2.869432 6.803888 2.213911 2.929630 6.096461 8.219692 4.305471 6.938264 1.105079 4.104875 6.021934 9.060581 4.997163 5.805232 2.566070 3.104937 3.514953 2.126347 6.817989 5.167286 8.826821 8.313926 4.957843 4.672902 7.498607 7.708813 1.788225 0.000000 3.473218 5.778503 2.182064 4.134079 5.120465 7.084011 4.616137 6.233705 1.105880 5.446023 4.733890 7.865214 4.847579 5.353750 2.527766 2.477369 4.588822 3.645423 5.986201 4.406310 7.826830 7.035346 5.519958 4.912454 6.936842 6.960307 1.795163 1.781920 0.000000 2.747156 7.408818 4.040595 2.180351 6.837090 8.832066 3.455517 6.782135 4.319144 1.103880 7.601808 9.742912 4.464813 5.478184 4.650820 4.737050 3.107997 2.530839 7.132595 5.741298 9.013370 9.313763 3.020200 4.218559 6.856663 7.545253 4.136212 4.105208 5.424584 0.000000 2.897776 7.553391 4.328382 2.215372 7.328520 8.957441 2.899145 6.668020 5.128821 1.104902 8.259804 9.629954 4.136749 5.269417 4.651560 4.946145 2.550393 3.100008 7.712021 6.274028 9.158450 9.601372 2.130367 3.342220 6.810037 7.209007 5.207972 5.010614 6.175740 1.788707 0.000000 3.475534 8.689453 4.629578 2.183970 8.269042 10.147959 4.103357 8.014164 5.004710 1.105779 8.961803 10.898135 5.434844 6.598105 4.841609 5.522200 2.541159 2.455827 8.695389 7.169993 10.426320 10.661963 3.664187 4.449847 8.221111 8.639089 5.173327 4.510439 6.042259 1.794721 1.779488 0.000000 5.414013 2.754871 4.495929 6.785903 2.178866 3.524316 5.676684 4.021107 4.457078 7.808283 1.104061 4.463626 4.750496 4.221697 5.122801 3.581004 7.305738 6.831586 3.107924 2.516727 4.356875 3.131270 6.580354 6.128494 4.695426 4.696601 4.180234 5.533293 4.061846 7.565072 8.127858 8.756956 0.000000 6.803898 2.869411 6.096654 8.219708 2.213909 2.929521 6.938292 4.305448 6.021979 9.060381 1.105080 4.104821 5.805243 4.997164 6.818334 5.167561 8.826955 8.313997 2.566055 3.104943 3.514755 2.126203 7.708770 7.498733 4.672861 4.957821 5.533116 7.077621 5.708414 8.678195 9.308958 10.055691 1.788227 0.000000 5.778405 3.473206 5.120492 7.083897 2.182061 4.134005 6.233649 4.616137 4.733772 7.864935 1.105881 5.445996 5.353730 4.847585 5.986311 4.406449 7.826800 7.035276 2.527764 2.477375 4.588683 3.645320 6.960218 6.936832 4.912470 5.519949 4.061569 5.708224 4.527342 7.379044 8.262577 8.797608 1.795163 1.781923 0.000000 7.409028 2.747143 6.837477 8.832340 4.040611 2.180355 6.782326 3.455457 7.602059 9.742989 4.319182 1.103880 5.478244 4.464790 7.133216 5.741656 9.013777 9.314087 4.650832 4.737051 3.108002 2.530862 7.545356 6.857005 4.218467 3.020111 7.565075 8.678490 7.379394 9.745666 9.608117 10.783664 4.136239 4.105267 5.424623 0.000000 7.553697 2.897856 7.328997 8.957779 4.328430 2.215380 6.668357 2.899239 8.260106 9.630080 5.128848 1.104901 5.269657 4.136914 7.712731 6.274501 9.158920 9.601741 4.651545 4.946238 2.550375 3.100002 7.209240 6.810556 3.342194 2.130519 8.127908 9.309289 8.262967 9.608171 9.316640 10.703559 5.208040 5.010585 6.175763 1.788710 0.000000 8.689600 3.475542 8.269354 10.148140 4.629554 2.183969 8.014362 4.103414 8.961922 10.898101 5.004599 1.105780 6.598224 5.434918 8.695939 7.170316 10.426651 10.662170 4.841591 5.522199 2.541192 2.455782 8.639201 8.221486 4.449863 3.664304 8.756812 10.055826 8.797826 10.783537 10.703410 11.977378 5.173200 4.510285 6.042148 1.794718 1.779483 0.000000 C12H24N2 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 0 172.1418 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,13,14,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.2,10.2/rA:38NNCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4;s5;s6;s7;s8s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1273100 0.2590133 0.2285254 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= 43144 LenC2= 7884 LenP2D= 25225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.14D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -579.930007272017 -580.041775784267 -0.111768512250 -580.251856237894 -0.210080453626 -580.252290019797 -0.000433781903 -580.256424941354 -0.004134921557 -580.256500186873 -0.000075245519 -580.256504380549 -0.000004193676 -580.256485410100 0.000018970449 -580.256485606338 -0.000000196238 -580.256485599149 0.000000007190 -580.256485623114 -0.000000023965 -580.256485633948 -0.000000010834 -580.256485633998 -0.000000000051 -580.256485634009 -0.000000000010 -580.256485634013 -0.000000000004 -580.256485634 15 5.770268817551e+02 -3.137182012358e+03 1.084592971360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327411. IVT= 127610 IEndB= 127610 NGot= 4160749568 MDV= 4002797698 LenX= 4002797698 LenY= 4002761913 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= 17766 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210789. 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= 17766 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= 7.32D-15 1.00D-09 XBig12= 2.02D+02 7.54D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 1.19D+02 4.09D+00. 114 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 4.89D-01 1.61D-01. 114 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 5.58D-05 8.39D-04. 42 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 2.94D-09 7.10D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 8.36D-14 2.49D-08. 1 vectors produced by pass 6 Test12= 7.32D-15 1.00D-09 XBig12= 8.49D-17 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.207 0.000 138.153 0.271 0.000 114.510 284.993 0.001 205.751 -9.538 0.000 187.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.800S 2017-04-14T21:07:11.000+02:00 -13.98493 -13.98493 -9.93659 -9.93658 -9.91500 -9.91500 -9.90873 -9.90872 -9.89789 -9.89627 -9.88078 -9.88078 -9.87637 -9.87637 -0.83353 -0.83268 -0.70271 -0.68093 -0.68089 -0.67683 -0.64435 -0.61842 -0.58927 -0.55458 -0.55417 -0.51157 -0.50379 -0.45024 -0.43200 -0.42058 -0.41634 -0.40892 -0.40507 -0.38167 -0.38026 -0.37836 -0.37304 -0.36943 -0.35666 -0.33542 -0.33474 -0.32250 -0.32192 -0.31064 -0.30959 -0.30629 -0.30528 -0.29739 -0.29527 -0.28206 -0.28160 -0.22455 -0.21439 -0.15944 -0.15911 0.00534 0.03088 0.07706 0.08260 0.09130 0.09642 0.09725 0.10561 0.11987 0.12187 0.12723 0.12936 0.13249 0.13942 0.13993 0.14762 0.15168 0.16053 0.16168 0.16336 0.16408 0.17245 0.17539 0.18075 0.18610 0.18965 0.19406 0.19464 0.19819 0.20447 0.20733 0.21476 0.21537 0.21935 0.22331 0.22369 0.24427 0.24752 0.26562 0.27356 0.27499 0.27641 0.29054 0.30015 0.30339 0.30987 0.31257 0.31984 0.32256 0.33145 0.33739 0.33975 0.35660 0.36904 0.37600 0.37609 0.40864 0.40943 0.41028 0.42027 0.43035 0.45402 0.45578 0.46193 0.47510 0.48323 0.48529 0.51131 0.51364 0.51947 0.55277 0.59278 0.61610 0.63289 0.68442 0.73427 0.78499 0.78686 0.81539 0.84526 0.87331 0.87417 0.89521 0.90051 0.91480 0.91728 0.92402 0.95983 0.97061 0.97869 0.98928 1.02735 1.03038 1.03792 1.05092 1.05233 1.06020 1.06515 1.07794 1.08779 1.09618 1.10433 1.12319 1.12832 1.13452 1.15689 1.19238 1.19641 1.22184 1.22764 1.25933 1.29128 1.30480 1.34872 1.37389 1.39197 1.39888 1.51119 1.54520 22.39865 22.52322 22.52877 22.56555 22.57588 22.61074 22.64050 22.64559 22.65418 22.65607 22.67398 22.87117 31.54119 31.54428 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 N N 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 H H H H H H H -0.099415 -0.099411 -0.311307 -0.303122 -0.311307 -0.303111 -0.404207 -0.404207 -0.687657 -0.692549 -0.687663 -0.692563 -0.037052 -0.037064 0.175879 0.236283 0.173264 0.210308 0.175874 0.236286 0.173261 0.210306 0.231226 0.209076 0.209074 0.231233 0.229395 0.205228 0.210155 0.233143 0.209485 0.211874 0.229397 0.205227 0.210155 0.233143 0.209489 0.211877 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 N N C C C C C C C C C C C C -0.099415 -0.099411 0.100854 0.080450 0.100854 0.080456 0.036095 0.036099 -0.042879 -0.038048 -0.042884 -0.038055 -0.037052 -0.037064 0.00000 6.17267742e-05 -7.33014173e-02 7.14042887e-05 1.91206909e+02 4.49718155e-04 1.38153468e+02 2.71075593e-01 4.93977008e-05 1.14510305e+02 -4.5965 -3.3845 -0.0008 -0.0006 -0.0001 7.5571 12.7030 27.3227 28.9351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4871 27.3118 28.5634 52.0765 56.6909 71.1476 77.1467 93.1055 131.4840 181.6807 183.6513 210.8856 210.9222 221.4261 231.1460 269.9697 277.0371 284.2615 314.4246 337.9572 361.0627 367.7189 409.8861 443.8563 467.6134 491.1129 570.9214 734.3787 735.1438 789.8512 796.5270 803.7196 804.4291 816.1523 908.7656 910.0217 970.4002 976.9549 989.0534 992.9607 1053.1129 1063.5172 1074.9784 1075.1820 1086.5559 1087.9715 1114.3442 1116.6122 1156.2794 1160.8208 1169.9212 1193.1470 1193.8141 1240.0520 1244.2859 1276.3974 1277.6182 1286.2568 1288.1021 1352.5577 1355.2548 1361.5539 1362.4404 1376.0753 1376.3021 1386.9192 1387.4588 1387.7792 1388.8423 1457.7555 1458.3177 1464.9401 1466.2431 1468.6507 1469.8592 1471.6490 1474.7291 1476.3065 1478.6042 1486.5173 1486.9170 1492.2651 1492.3613 2286.5840 2814.9757 2815.7606 2831.0762 2831.2602 2850.2669 2850.3709 2983.8792 2984.2751 2984.6390 2984.7026 3024.2825 3024.3380 3033.1182 3033.1990 3040.9546 3041.0268 3074.6584 3075.1855 3077.2335 3077.5433 3090.5928 3090.8629 3093.3272 3093.3301 3.1612 3.5078 3.2985 2.1356 2.0682 2.4487 1.9361 1.7686 2.0952 2.0592 1.3916 1.5068 1.6304 1.7381 1.5289 2.2263 2.0669 1.9707 2.6094 3.7656 3.2186 3.1048 3.2402 2.9206 2.6155 2.9788 5.1662 3.1260 3.0783 1.4189 1.1419 1.1683 1.1863 2.1030 1.8790 1.8935 2.3820 2.0702 1.9196 1.7051 2.7437 2.7515 1.9154 1.9301 2.0914 2.0570 1.8941 1.8904 2.6743 1.8462 2.1291 2.3054 2.3858 1.3019 1.2460 1.1693 1.1471 1.1833 1.1816 1.4932 1.3357 1.3230 1.3218 1.3810 1.3545 1.2293 1.2252 1.2289 1.2381 1.0773 1.0793 1.0542 1.0572 1.0524 1.0492 1.0538 1.0519 1.0635 1.0577 1.0571 1.0621 1.0728 1.0708 11.7550 1.0718 1.0719 1.0720 1.0721 1.0707 1.0707 1.0357 1.0357 1.0361 1.0360 1.0833 1.0833 1.0878 1.0879 1.0871 1.0871 1.0985 1.0983 1.0973 1.0973 1.1003 1.1002 1.1002 1.1002 0.0001 0.0015 0.0016 0.0034 0.0039 0.0073 0.0068 0.0090 0.0213 0.0400 0.0277 0.0395 0.0427 0.0502 0.0481 0.0956 0.0935 0.0938 0.1520 0.2534 0.2472 0.2473 0.3207 0.3390 0.3370 0.4233 0.9921 0.9933 0.9802 0.5215 0.4269 0.4446 0.4523 0.8253 0.9143 0.9239 1.3216 1.1642 1.1064 0.9905 1.7928 1.8336 1.3041 1.3146 1.4547 1.4346 1.3858 1.3887 2.1066 1.4658 1.7169 1.9337 2.0034 1.1795 1.1366 1.1224 1.1032 1.1534 1.1551 1.6094 1.4454 1.4450 1.4456 1.5408 1.5116 1.3932 1.3897 1.3945 1.4071 1.3488 1.3523 1.3329 1.3391 1.3374 1.3356 1.3447 1.3479 1.3657 1.3625 1.3763 1.3835 1.4075 1.4050 36.2116 5.0038 5.0070 5.0625 5.0633 5.1251 5.1254 5.4331 5.4348 5.4378 5.4379 5.8378 5.8380 5.8962 5.8972 5.9232 5.9233 6.1183 6.1196 6.1221 6.1230 6.1920 6.1928 6.2028 6.2028 0.0197 0.3404 0.6107 0.1191 0.8146 0.3309 0.6391 2.0801 1.2316 0.0279 0.0728 3.2089 1.3278 0.0065 6.5708 3.8361 0.0855 3.1346 1.0775 0.4029 5.8151 1.1791 2.8349 0.1065 9.4740 0.4631 0.4040 21.9152 3.2978 4.3528 4.5213 9.6083 1.0991 4.8854 2.5930 0.0287 7.3981 12.6437 4.5166 5.2402 19.3612 30.3138 37.7045 0.0078 1.3926 6.8087 1.7199 43.9826 9.1295 18.6884 13.6166 11.6394 51.2383 18.0647 12.3028 35.2138 0.8389 18.6748 16.3809 44.7447 0.0570 11.7188 1.7477 4.8421 0.7582 22.6095 3.6406 26.2247 37.7281 1.5111 7.3273 12.6663 1.0787 6.9939 13.0177 0.0974 5.1794 0.9551 8.0121 20.7926 0.3360 0.5779 26.6148 0.0041 80.1994 27.5693 130.1988 30.2932 388.8476 3.2542 2.8121 66.6288 41.8417 6.6812 16.1342 16.8155 9.0281 0.3145 0.6868 16.8208 8.1602 47.8500 174.4155 8.9494 78.1232 3.9225 33.0437 38.1072 7 7 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 1 1 1 1 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