Gaussian 09 GINC-KIMIK2066 CBGUSER 000104431 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,9,4,7,6,5,8,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:32O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;;s1s3s7;s7;s2;s2;s9;s4;s4;s5;s5;s6;s6;s3;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10471.inp" -scrdir="/scratch/" chk=000104431.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104431 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 5 10 11 6 8 19 5 6 13 14 15 16 17 18 8 9 20 21 12 22 23 24 25 26 27 28 29 30 31 32 1.2281 1.4578 1.4641 1.4641 1.4437 1.3871 1.0159 1.5314 1.5276 1.0989 1.0964 1.0974 1.0981 1.0945 1.0958 1.5182 1.5259 1.0966 1.0967 1.5199 1.0966 1.0965 1.0957 1.0961 1.0957 1.0969 1.0962 1.0941 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 6 6 8 5 5 5 6 6 13 2 2 2 4 4 15 3 3 3 4 4 17 8 8 8 9 9 20 1 1 3 7 7 7 12 12 22 2 2 2 24 24 25 2 2 2 27 27 28 9 9 9 30 30 31 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 8 19 19 6 13 14 13 14 14 4 15 16 15 16 16 4 17 18 17 18 18 9 20 21 20 21 21 3 7 7 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 110.6208 110.6334 110.2703 122.2749 118.1379 119.5836 114.3984 107.2153 111.8685 107.9946 110.4141 104.3212 111.9458 109.5822 111.144 108.3459 108.7281 106.9286 112.5455 106.3789 108.985 110.9261 110.0724 107.7535 112.4545 108.2722 108.123 109.9757 109.9694 107.9161 125.0413 123.3231 111.6355 111.5203 109.915 109.9727 109.3372 109.1785 106.7972 110.5404 112.2001 110.5929 108.3744 106.5447 108.3884 110.2371 112.3913 112.1549 107.6108 104.9171 109.1689 110.9964 111.0084 110.2656 108.3099 108.0808 108.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 8 8 8 19 19 19 6 6 19 19 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 9 9 20 20 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 4 15 16 4 15 16 24 25 26 24 25 26 27 28 29 27 28 29 4 17 18 4 17 18 1 7 1 7 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 1 3 1 3 1 3 12 22 23 12 22 23 12 22 23 30 31 32 30 31 32 30 31 32 179.3629 -60.4047 57.5612 56.8679 177.1003 -64.9338 58.8652 -62.2316 176.6166 -178.4281 60.4751 -60.6766 172.864 52.8219 -70.6269 50.1647 -69.8774 166.6738 -89.9975 148.3279 32.4013 89.3135 -32.3611 -148.2878 0.0013 179.9146 -179.3 0.6133 60.5609 -60.3902 -176.2613 -179.7251 59.3238 -56.5473 -65.9344 173.1146 57.2435 178.5724 -62.374 56.7886 59.2955 178.3491 -62.4882 -54.1825 64.8711 -175.9662 -0.0839 -179.9989 121.6337 -58.2814 -121.6909 58.394 -178.6513 59.9198 -57.3836 60.6054 -60.8235 -178.127 -58.1019 -179.5308 63.1657 -60.1896 60.331 -179.9301 61.5743 -177.9051 -58.1663 178.0819 -61.3975 58.3413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5634 LenP2D= 18483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.73D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00171 0.00276 0.00317 0.00366 0.00469 0.00500 0.00827 0.00913 0.01311 0.01762 0.02477 0.03515 0.03647 0.03789 0.04283 0.04539 0.04797 0.04871 0.05013 0.05285 0.05559 0.05568 0.05627 0.05630 0.07112 0.07172 0.07334 0.07549 0.08314 0.08396 0.09426 0.09674 0.09848 0.11923 0.12171 0.12830 0.13093 0.13213 0.15709 0.15935 0.15983 0.15994 0.16066 0.16102 0.16131 0.16291 0.16403 0.17003 0.18020 0.19326 0.20931 0.21510 0.21897 0.21991 0.23478 0.24861 0.26059 0.29023 0.29560 0.29809 0.30202 0.31915 0.32874 0.33449 0.33874 0.33990 0.34005 0.34024 0.34062 0.34099 0.34107 0.34130 0.34157 0.34171 0.34216 0.34254 0.34292 0.34323 0.34395 0.34519 0.34816 0.36312 0.37472 0.39437 0.39564 0.41755 0.45231 0.47117 0.75461 RFO step: Lambda=-3.76595528D-08. 1 2 3 0.00201193 0.00000308 0.00000000 0.00000184 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.40275 2.80955 2.79252 2.79118 2.78601 2.61817 1.92883 2.91480 2.92151 2.09004 2.09281 2.09320 2.11935 2.08603 2.08879 2.89835 2.92482 2.09495 2.09565 2.91513 2.09360 2.08865 2.08712 2.11732 2.08835 2.08768 2.11806 2.08542 2.09165 2.09107 2.08869 1.95408 1.97102 1.94585 2.12955 2.07796 2.07541 1.94987 1.89644 1.93420 1.89726 1.91776 1.86588 1.97929 1.87563 1.94263 1.89377 1.90567 1.86237 1.97232 1.90983 1.87660 1.91476 1.90088 1.88728 1.95540 1.94244 1.87505 1.92697 1.89525 1.86510 2.12700 2.13540 2.02062 1.96131 1.90883 1.88349 1.91876 1.92903 1.85930 1.91506 1.97935 1.91466 1.88469 1.88560 1.88192 1.91159 1.97188 1.92836 1.88602 1.88072 1.88255 1.94609 1.93596 1.93923 1.87943 1.87994 1.88038 -2.84962 -0.75667 1.27660 1.21995 -2.97028 -0.93702 1.00116 -1.10789 3.07007 -3.05488 1.11926 -0.98597 -3.09821 1.08167 -1.02910 0.96700 -1.13630 3.03611 -1.46082 2.68327 0.63740 1.65538 -0.48373 -2.52959 0.00589 -3.11686 -3.11035 0.05010 1.04744 -1.03515 -3.05869 3.14051 1.05792 -0.96561 -1.09746 3.10313 1.07959 -3.13009 -0.99375 1.06882 1.06050 -3.08634 -1.02378 -0.97585 1.16050 -3.06013 0.80734 -2.35320 2.97432 -0.18622 -1.27276 1.84989 -3.00400 1.14321 -0.87274 1.10361 -1.03237 -3.04832 -0.93582 -3.07180 1.19543 -1.04278 1.05178 -3.14021 1.08757 -3.10105 -1.00986 3.13519 -1.05343 1.03776 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00006 -0.00003 -0.00006 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00024 -0.00021 -0.00017 -0.00037 -0.00034 -0.00030 0.00001 -0.00006 -0.00004 0.00009 0.00003 0.00004 -0.00018 -0.00018 -0.00018 -0.00033 -0.00033 -0.00034 0.00252 0.00266 0.00260 0.00222 0.00236 0.00230 -0.00006 0.00010 0.00025 0.00040 0.00003 -0.00003 0.00004 0.00006 0.00000 0.00007 0.00002 -0.00004 0.00003 0.00089 0.00084 0.00071 0.00092 0.00087 0.00074 0.00096 0.00091 0.00079 -0.00196 -0.00212 -0.00181 -0.00196 -0.00198 -0.00214 0.00119 0.00114 0.00104 0.00102 0.00096 0.00087 0.00114 0.00109 0.00099 0.00055 0.00055 0.00055 0.00070 0.00070 0.00070 0.00057 0.00058 0.00057 0.00005 -0.00005 0.00001 -0.00002 0.00005 -0.00007 -0.00001 0.00006 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00006 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00006 -0.00003 -0.00002 0.00001 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0.00023 0.00001 -0.00008 -0.00008 -0.00007 0.00002 -0.00008 -0.00002 0.00004 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00008 -0.00001 0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00003 0.00005 -0.00014 0.00003 0.00011 -0.00007 -0.00002 0.00014 0.00002 -0.00005 -0.00002 0.00009 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 0.00018 -0.00009 0.00022 -0.00024 -0.00008 0.00000 0.00010 0.00012 -0.00014 0.00001 -0.00004 -0.00007 -0.00010 -0.00009 0.00018 0.00000 0.00009 0.00001 0.00001 -0.00013 0.00002 0.00007 0.00002 0.00002 -0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00008 -0.00005 -0.00007 -0.00002 0.00010 -0.00008 -0.00001 0.00000 -0.00002 0.00001 -0.00022 -0.00019 -0.00022 -0.00032 -0.00030 -0.00033 0.00007 0.00002 0.00003 0.00013 0.00008 0.00010 -0.00031 -0.00028 -0.00033 -0.00042 -0.00039 -0.00044 0.00334 0.00358 0.00350 0.00352 0.00376 0.00369 0.00024 0.00041 0.00006 0.00022 -0.00020 -0.00024 -0.00019 -0.00023 -0.00028 -0.00022 -0.00019 -0.00023 -0.00018 0.00070 0.00054 0.00035 0.00076 0.00060 0.00041 0.00080 0.00064 0.00045 -0.00150 -0.00166 -0.00131 -0.00148 -0.00142 -0.00159 0.00153 0.00145 0.00138 0.00129 0.00121 0.00114 0.00140 0.00132 0.00124 0.00076 0.00077 0.00073 0.00088 0.00089 0.00085 0.00083 0.00085 0.00080 2.40276 2.80947 2.79244 2.79111 2.78603 2.61809 1.92881 2.91484 2.92151 2.09000 2.09279 2.09320 2.11932 2.08602 2.08881 2.89836 2.92474 2.09494 2.09566 2.91519 2.09357 2.08865 2.08712 2.11729 2.08835 2.08767 2.11805 2.08542 2.09166 2.09105 2.08868 1.95415 1.97099 1.94590 2.12941 2.07799 2.07551 1.94980 1.89642 1.93434 1.89728 1.91771 1.86586 1.97938 1.87563 1.94261 1.89375 1.90563 1.86235 1.97251 1.90974 1.87682 1.91452 1.90080 1.88728 1.95551 1.94255 1.87491 1.92698 1.89521 1.86503 2.12690 2.13532 2.02080 1.96131 1.90892 1.88350 1.91877 1.92890 1.85931 1.91513 1.97936 1.91469 1.88468 1.88552 1.88188 1.91161 1.97191 1.92844 1.88597 1.88066 1.88254 1.94619 1.93588 1.93922 1.87943 1.87992 1.88039 -2.84984 -0.75686 1.27637 1.21962 -2.97058 -0.93735 1.00123 -1.10788 3.07010 -3.05475 1.11934 -0.98587 -3.09852 1.08140 -1.02942 0.96657 -1.13670 3.03567 -1.45748 2.68684 0.64090 1.65890 -0.47996 -2.52590 0.00613 -3.11645 -3.11028 0.05032 1.04724 -1.03539 -3.05887 3.14028 1.05764 -0.96584 -1.09766 3.10289 1.07941 -3.12940 -0.99321 1.06917 1.06126 -3.08574 -1.02336 -0.97506 1.16113 -3.05968 0.80585 -2.35486 2.97301 -0.18770 -1.27418 1.84830 -3.00246 1.14466 -0.87136 1.10490 -1.03116 -3.04718 -0.93443 -3.07049 1.19668 -1.04203 1.05255 -3.13949 1.08845 -3.10016 -1.00901 3.13602 -1.05259 1.03856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.009659 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043443e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 5 10 11 6 8 19 5 6 13 14 15 16 17 18 8 9 20 21 12 22 23 24 25 26 27 28 29 30 31 32 1.2715 1.4868 1.4777 1.477 1.4743 1.3855 1.0207 1.5424 1.546 1.106 1.1075 1.1077 1.1215 1.1039 1.1053 1.5337 1.5477 1.1086 1.109 1.5426 1.1079 1.1053 1.1045 1.1204 1.1051 1.1048 1.1208 1.1036 1.1069 1.1065 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 6 6 8 5 5 5 6 6 13 2 2 2 4 4 15 3 3 3 4 4 17 8 8 8 9 9 20 1 1 3 7 7 7 12 12 22 2 2 2 24 24 25 2 2 2 27 27 28 9 9 9 30 30 31 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 8 19 19 6 13 14 13 14 14 4 15 16 15 16 16 4 17 18 17 18 18 9 20 21 20 21 21 3 7 7 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.9604 112.9312 111.4888 122.0142 119.0581 118.9121 111.7194 108.658 110.8215 108.7048 109.8794 106.9073 113.4048 107.4658 111.3043 108.5051 109.1868 106.7059 113.0057 109.4252 107.5212 109.7076 108.9125 108.1331 112.0362 111.2935 107.4327 110.4071 108.5896 106.8625 121.8682 122.3497 115.7729 112.375 109.3679 107.9159 109.9366 110.5251 106.5298 109.7247 113.4082 109.7022 107.9846 108.0367 107.826 109.5262 112.9804 110.4871 108.0608 107.7576 107.8624 111.5028 110.9221 111.1097 107.6835 107.7129 107.7379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 8 8 8 19 19 19 6 6 19 19 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 9 9 20 20 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 4 15 16 4 15 16 24 25 26 24 25 26 27 28 29 27 28 29 4 17 18 4 17 18 1 7 1 7 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 1 3 1 3 1 3 12 22 23 12 22 23 12 22 23 30 31 32 30 31 32 30 31 -163.2712 -43.3539 73.1436 69.8979 -170.1848 -53.6873 57.3622 -63.4775 175.9021 -175.0315 64.1288 -56.4916 -177.5146 61.9753 -58.9629 55.4048 -65.1054 173.9564 -83.6988 153.7398 36.5203 94.846 -27.7154 -144.9349 0.3372 -178.5827 -178.2097 2.8704 60.014 -59.3099 -175.2498 179.9382 60.6143 -55.3257 -62.88 177.796 61.8561 -179.3412 -56.9374 61.2386 60.7622 -176.834 -58.658 -55.9123 66.4915 -175.3325 46.2572 -134.8286 170.416 -10.6698 -72.9235 105.9907 -172.1163 65.5011 -50.0044 63.232 -59.1505 -174.6561 -53.6187 -176.0013 68.4932 -59.7471 60.2624 -179.9211 62.3132 -177.6773 -57.8608 179.6334 -60.3571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,9,4,7,6,5,8,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:32O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;;s1s3s7;s7;s2;s2;s9;s4;s4;s5;s5;s6;s6;s3;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651187 0.000000 2.321330 4.375968 0.000000 3.547030 2.477651 2.471652 0.000000 4.683428 1.457772 3.847723 1.531356 0.000000 2.871259 3.040303 1.443716 1.527600 2.571234 0.000000 2.421088 6.743591 2.404583 4.576861 6.034435 3.783307 0.000000 1.228086 5.464378 1.387141 3.322575 4.681955 2.479359 1.518199 0.000000 2.802132 7.974848 3.756736 5.714903 7.112509 5.005017 1.525924 2.530428 0.000000 6.836830 1.464131 5.781692 3.777377 2.402529 4.393591 8.135175 6.795146 9.305782 0.000000 6.260612 1.464057 4.576560 2.872196 2.402651 3.530433 6.876238 5.816975 8.231503 2.402586 0.000000 4.310165 9.243520 4.922246 6.993277 8.450666 6.282050 2.517944 3.876588 1.519889 10.622166 9.349514 0.000000 3.072551 3.396413 2.703071 1.098941 2.132805 2.139731 4.349598 3.097043 5.265855 4.532811 3.860130 6.593562 0.000000 4.170805 2.813256 2.701712 1.096354 2.190378 2.168846 4.668771 3.684900 5.912607 4.152037 2.618037 7.036788 1.733698 0.000000 4.486801 2.098052 4.129827 2.146467 1.097428 2.806679 6.208848 4.745718 7.137436 2.651170 3.355396 8.562294 2.433128 3.073520 0.000000 5.323322 2.117972 4.619444 2.151918 1.098112 3.497045 6.651689 5.363975 7.666837 2.652492 2.711662 8.980880 2.420816 2.495270 1.764086 0.000000 3.823578 2.765323 2.042902 2.173903 2.859352 1.094512 4.402092 3.284795 5.737120 4.121764 3.100332 6.904230 3.061424 2.550104 3.213715 3.856370 0.000000 2.574863 3.371928 2.077150 2.164138 2.804379 1.095841 4.071392 2.617893 5.066576 4.514256 4.216576 6.453234 2.487944 3.074313 2.594486 3.782535 1.769259 0.000000 3.208721 4.704305 1.015911 3.009227 4.390754 2.121263 2.504712 2.085107 4.012055 6.156781 4.606058 4.923440 3.391798 2.889422 4.848916 5.119686 2.301171 2.941259 0.000000 3.113368 6.771028 2.639777 4.537537 6.060613 4.022491 1.096618 2.133421 2.162018 8.195673 6.698349 2.770045 4.307063 4.382925 6.403727 6.552024 4.614612 4.543922 2.477617 0.000000 3.111929 6.977525 2.638329 5.058161 6.473205 4.021473 1.096652 2.131516 2.161964 8.383474 7.059009 2.750117 5.038239 5.126114 6.665149 7.198735 4.396738 4.320751 2.483931 1.773449 0.000000 2.758499 7.998526 4.061417 5.620761 6.977572 5.173766 2.161199 2.780022 1.096553 9.278997 8.293141 2.148541 4.983421 5.833683 6.976544 7.401682 6.044665 5.212602 4.443786 2.502101 3.069435 0.000000 2.725805 8.154917 4.049094 6.028221 7.315436 5.155792 2.161927 2.761176 1.096546 9.423911 8.572572 2.146507 5.602629 6.394702 7.190408 7.955271 5.867697 4.997343 4.444175 3.069798 2.518156 1.760626 0.000000 6.734998 2.114271 6.005365 4.087707 2.654367 4.566680 8.298507 6.871780 9.357834 1.095746 3.362477 10.744741 4.701493 4.697070 2.428783 2.990116 4.407175 4.420058 6.523181 8.483267 8.567754 9.308525 9.361571 0.000000 7.362764 2.134942 6.369351 4.126026 2.705823 5.039973 8.659242 7.342899 9.801801 1.096135 2.689445 11.109920 4.748087 4.362774 3.067338 2.487714 4.894110 5.236268 6.731880 8.618086 9.003006 9.674801 9.996690 1.777468 0.000000 7.608828 2.114917 6.361927 4.587161 3.360229 5.005998 8.759057 7.473206 10.001297 1.095739 2.666979 11.271364 5.451305 4.859840 3.639172 3.677767 4.513186 5.165029 6.624920 8.824957 8.891441 10.064535 10.104041 1.756447 1.777620 0.000000 7.179462 2.111349 5.388480 3.911368 3.356102 4.357669 7.702761 6.689533 9.105569 2.580820 1.096945 10.179945 4.931092 3.659524 4.189787 3.670667 3.716390 4.996803 5.319128 7.541053 7.769989 9.243273 9.418507 3.601978 2.920491 2.371691 0.000000 6.678367 2.137273 5.118719 3.150135 2.637235 4.166229 7.288851 6.270677 8.594011 2.768155 1.096235 9.692472 3.945778 2.707365 3.669454 2.484547 3.949301 4.880950 5.151439 6.987116 7.592336 8.538015 9.024252 3.763140 2.603594 3.170130 1.769931 0.000000 5.762354 2.132782 3.828261 2.628731 2.772140 3.034341 6.052854 5.140944 7.472526 3.362282 1.094134 8.499324 3.658802 2.151730 3.740104 3.235270 2.530193 3.915027 3.686640 5.825365 6.167123 7.615562 7.869076 4.211888 3.743974 3.606253 1.737336 1.785086 0.000000 4.775123 9.320731 5.089684 7.023321 8.526578 6.480946 2.779808 4.199885 2.168109 10.726837 9.276204 1.094683 6.620322 6.906108 8.760621 8.965273 7.092678 6.811306 4.955799 2.581440 3.107353 2.506983 3.065366 10.945651 11.137205 11.380466 10.114219 9.525158 8.393618 0.000000 4.754879 9.455675 5.079707 7.355390 8.806458 6.465952 2.781112 4.186865 2.168266 10.852543 9.528621 1.094691 7.100910 7.389594 8.931938 9.430119 6.941019 6.645697 4.956782 3.140152 2.561091 3.066901 2.503634 10.989980 11.419244 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85926 0.97054 0.83828 1.31250 1.06054 1.03666 0.43954 0.20293 0.37922 1.15938 0.83091 0.83617 0.72324 0.95073 0.89776 1.17456 0.10777 0.02814 0.34719 1.15914 0.83116 0.82336 0.69551 0.97144 0.97254 1.18195 0.09127 0.13548 0.49427 1.17426 0.81417 0.72699 0.61100 0.87724 0.92064 0.88264 0.08692 0.18255 0.14198 1.17431 0.81417 0.73341 0.61072 0.86193 0.89705 0.89050 0.07087 0.15671 0.17738 1.17425 0.81428 0.73378 0.61048 0.79426 0.95405 0.91505 0.02888 0.24164 0.11973 1.17422 0.81414 0.72565 0.63797 0.88045 0.89928 0.92295 0.10299 0.18769 0.20272 1.17451 0.81412 0.79047 0.21426 0.89663 0.87244 0.73320 0.07509 0.04795 0.15886 1.17424 0.81429 0.72649 0.58510 0.85003 0.89276 0.93654 0.03588 0.10788 0.22511 1.17426 0.81429 0.73674 0.67036 0.82463 0.92893 0.94399 0.10959 0.21349 0.20926 1.17424 0.81431 0.73465 0.68294 0.95100 0.82336 0.92602 0.22860 0.10110 0.21888 1.17422 0.81434 0.72607 0.67122 0.89566 0.90770 0.92059 0.16463 0.19762 0.21858 0.51538 0.24111 0.52049 0.26799 0.51955 0.25101 0.52082 0.28585 0.51868 0.24810 0.51351 0.24485 0.50152 0.19906 0.51485 0.26157 0.51465 0.26043 0.51650 0.26365 0.51617 0.26116 0.51700 0.25227 0.51796 0.29142 0.51704 0.25631 0.51670 0.25839 0.51754 0.28311 0.51990 0.24889 0.51603 0.27879 0.51591 0.27821 0.51570 0.26102 1.5921 3.5710 0.5616 3.9500 -70.1076 -76.7193 -76.5568 -5.3078 2.1661 -0.7754 4.3536 -2.2581 -2.0956 -5.3078 2.1661 -0.7754 22.3726 2.4762 -3.6524 11.7041 0.9334 0.1655 -8.0541 -3.2534 -4.6879 1.3597 -5219.4803 -400.9339 -213.5795 61.8098 -9.7855 0.0521 -2.4460 4.5885 -1.1627 -960.5537 -928.4716 -97.7419 -6.1539 -8.5928 4.0841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,9,4,7,6,5,8,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:32O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;;s1s3s7;s7;s2;s2;s9;s4;s4;s5;s5;s6;s6;s3;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612169 0.000000 2.323005 4.409520 0.000000 3.424400 2.532082 2.518966 0.000000 4.588033 1.486752 3.877611 1.542447 0.000000 2.843452 3.046865 1.474291 1.545994 2.556198 0.000000 2.460889 6.839777 2.473819 4.651491 6.109944 3.866974 0.000000 1.271481 5.490686 1.385477 3.309231 4.685529 2.501751 1.533738 0.000000 2.981932 7.779371 3.676966 5.368444 6.841340 4.943983 1.547748 2.555224 0.000000 6.660797 1.477737 5.702113 3.825097 2.457105 4.262822 8.119632 6.704157 9.065179 0.000000 6.435079 1.477029 4.905292 3.112211 2.470478 3.805503 7.274076 6.099417 8.167833 2.442216 0.000000 4.420425 9.202568 4.962434 6.838285 8.334632 6.330267 2.567674 3.926848 1.542621 10.515660 9.514504 0.000000 2.909950 3.464623 2.772204 1.106000 2.166542 2.170258 4.422106 3.087419 4.859391 4.604411 4.078617 6.379928 0.000000 4.062249 2.833657 2.754236 1.107467 2.195454 2.186544 4.770929 3.672148 5.432896 4.255706 2.849320 6.815317 1.778245 0.000000 4.419291 2.103789 4.151938 2.165785 1.107675 2.776311 6.276122 4.766086 7.008369 2.552332 3.396165 8.524759 2.484751 3.095370 0.000000 5.219537 2.163293 4.695073 2.184943 1.121513 3.518927 6.765874 5.391055 7.303270 2.850724 2.712606 8.805868 2.467119 2.543756 1.788559 0.000000 3.853003 2.679052 2.115318 2.181658 2.775577 1.103877 4.556770 3.360448 5.783045 3.866639 3.343007 7.072535 3.085066 2.562701 3.095441 3.819898 0.000000 2.547170 3.412219 2.092012 2.172471 2.798347 1.105340 4.112026 2.638238 5.154561 4.341258 4.478637 6.561008 2.480753 3.090500 2.560574 3.790455 1.788801 0.000000 3.224396 4.753067 1.020692 3.108430 4.455037 2.162659 2.592713 2.080563 3.876997 6.111920 4.990396 4.959168 3.518158 3.011511 4.889655 5.249732 2.386964 2.957959 0.000000 3.354953 6.855734 2.556529 4.808132 6.299789 4.029315 1.108599 2.194597 2.195700 8.211677 7.089464 2.852624 4.768240 4.702141 6.627666 6.959765 4.522081 4.515382 2.226434 0.000000 2.844208 7.436206 3.081606 5.406817 6.776672 4.397068 1.108970 2.145059 2.172481 8.633620 7.983398 2.748373 5.222413 5.646007 6.816301 7.525501 4.995283 4.447793 3.206794 1.781025 0.000000 3.288884 7.501315 3.736223 5.029543 6.518065 4.906100 2.181801 2.843306 1.107887 8.833688 7.748109 2.184627 4.470699 4.935122 6.814230 6.841267 5.766399 5.274216 3.893194 2.521138 3.088051 0.000000 2.619370 7.894907 4.011074 5.462400 6.829336 5.084407 2.160929 2.696778 1.105266 9.080308 8.444435 2.190182 4.799674 5.714569 6.840559 7.262540 6.028356 5.079712 4.452089 3.087712 2.534491 1.773643 0.000000 6.382136 2.122546 5.711865 4.018335 2.688317 4.240935 8.049557 6.578972 9.008856 1.104458 3.396507 10.471966 4.671583 4.688710 2.308137 3.228081 3.942247 4.035469 6.249777 8.266578 8.457967 8.886460 8.914630 0.000000 7.258192 2.180514 6.454051 4.295085 2.799472 5.032050 8.815954 7.385486 9.630655 1.120436 2.789943 11.113400 4.929086 4.654289 2.928843 2.742396 4.777576 5.123276 6.894272 8.933253 9.404100 9.305398 9.606043 1.799826 0.000000 7.446204 2.122752 6.256657 4.626453 3.411142 4.873001 8.719309 7.368398 9.771216 1.105108 2.666679 11.171195 5.514828 4.930973 3.578132 3.846754 4.252744 5.016624 6.534681 8.714132 9.187571 9.568031 9.861017 1.787992 1.798537 0.000000 7.256002 2.119640 5.562433 4.070297 3.419214 4.493216 7.961646 6.841291 8.968067 2.655125 1.104752 10.260228 5.094026 3.809185 4.211270 3.741756 3.800770 5.141471 5.529521 7.695139 8.601024 8.600783 9.296850 3.649418 3.095654 2.399334 0.000000 7.016393 2.174980 5.679931 3.594655 2.798471 4.601522 7.953084 6.773227 8.691805 2.791516 1.120829 10.062309 4.375496 3.259048 3.739382 2.568095 4.315672 5.239543 5.811730 7.798056 8.739670 8.161956 8.932078 3.811065 2.674835 3.119461 1.801251 0.000000 5.986084 2.130830 4.255659 2.777111 2.729457 3.420442 6.515094 5.482196 7.391795 3.401247 1.103559 8.672327 3.754925 2.189567 3.761185 3.036749 3.009180 4.301839 4.193914 6.225388 7.281054 6.932450 7.776011 4.231279 3.818664 3.655726 1.783811 1.798025 0.000000 5.037502 9.321037 5.088994 7.046344 8.578746 6.523805 2.839494 4.298297 2.203753 10.694112 9.483498 1.106853 6.720063 6.870623 8.886374 9.061239 7.144783 6.907629 4.861729 2.677553 3.095929 2.561110 3.117705 10.742875 11.316219 11.274771 10.163794 10.051467 8.564336 0.000000 4.626593 9.650112 5.306253 7.367067 8.822494 6.668866 2.834536 4.209284 2.196189 10.907360 10.071734 1.106547 6.943817 7.457605 8.909688 9.385709 7.371754 6.767635 5.336974 3.235640 2.558987 3.109002 2.547239 10.773623 11.571180 11.535790 10.773138 10.695237 9.272813 1.787078 0.000000 5.061678 9.918725 5.829389 7.472839 8.950735 7.131360 3.530348 4.742796 2.197613 11.225519 10.211198 1.105289 6.895576 7.432009 9.137428 9.315993 7.942648 7.344573 5.884587 3.857768 3.773341 2.525984 2.543727 11.188368 11.748199 11.938105 11.014923 10.671198 9.372691 1.786397 1.786435 0.000000 2.7971576 0.2613367 0.2550191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5633 LenP2D= 18447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.601793160014 -538.717281593555 -0.115488433541 -538.810269580426 -0.092987986871 -538.226399597106 0.583869983320 -538.892125193097 -0.665725595991 -538.938382236009 -0.046257042912 -538.947385483725 -0.009003247716 -538.947541507505 -0.000156023780 -538.947567867506 -0.000026360000 -538.947571485034 -0.000003617528 -538.947571252485 0.000000232549 -538.947571741737 -0.000000489253 -538.947571849049 -0.000000107312 -538.947571873631 -0.000000024582 -538.947571874268 -0.000000000637 -538.947571874268 0.000000000000 -538.947571874278 -0.000000000010 -538.947571874 17 5.369286921719e+02 -2.697493158622e+03 9.004246530360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.26367531e-01 1.40494517e+00 2.20964393e-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 8 7 7 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 0.009234101 -0.053198337 0.002420860 0.004018248 0.004710248 -0.008288645 -0.008156808 -0.005954283 0.001157532 -0.003396040 -0.009131448 0.009716873 -0.015602291 0.000267725 -0.005449510 0.010638949 0.003164869 -0.005723841 -0.004432342 -0.005290505 0.000349370 -0.003509949 0.053341522 -0.001931311 -0.000489346 0.000166219 -0.000135442 0.000447891 -0.002100643 -0.011266669 0.003362666 0.008646136 -0.012159055 -0.004230866 0.000116465 0.000864036 -0.004069570 -0.004717558 0.002320582 0.002221121 0.006709001 0.000993254 0.001037978 -0.005767664 -0.003607525 0.005494824 -0.001310204 0.014678367 0.009215365 0.000438930 -0.004653121 -0.000495439 -0.005299294 -0.001738730 -0.003084790 0.003107072 0.000343598 -0.000762940 0.006880359 0.004716503 -0.002549234 0.006060129 -0.005254293 0.002706885 -0.004282306 0.003584425 0.002100653 -0.004935117 -0.003275069 -0.001978313 -0.006087837 -0.000753757 0.008094530 -0.001434060 0.012676433 0.003122295 0.004434140 -0.002967847 0.005626100 0.000350776 -0.003286764 0.002619602 0.002296767 0.014619106 -0.006850595 0.000609903 0.001428188 -0.000987706 0.005871132 0.005279606 -0.002356637 0.004670182 -0.005855789 -0.006988339 -0.002332317 0.001198635 0.053341522 0.009473837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.959363797374 -538.959376380342 -0.000012582968 -538.959376353344 0.000000026999 -538.959376429693 -0.000000076350 -538.959376434865 -0.000000005172 -538.959376439462 -0.000000004597 -538.959376439522 -0.000000000060 -538.959376439537 -0.000000000015 -538.959376440 8 5.361582136007e+02 -2.680442300838e+03 8.924434877962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 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 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 -18.717642 -14.018109 -13.988448 -9.987009 -9.920415 -9.916417 -9.910171 -9.908906 -9.900287 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0.839237 0.849972 0.879441 0.888178 0.900700 0.924169 0.937801 0.968921 0.976780 0.982847 1.008779 1.032842 1.039362 1.048741 1.067394 1.074397 1.095652 1.105124 1.122414 1.128508 1.136183 1.140785 1.151194 1.197331 1.226418 1.250824 1.274324 1.283647 1.360510 1.411719 1.479935 1.506695 1.717906 22.425774 22.501992 22.548026 22.561910 22.594942 22.617894 22.636707 22.662812 22.674037 31.495482 31.520896 41.579741 29.117773 22.045838 22.050413 15.958110 15.958932 15.958839 15.957805 15.957850 15.956478 15.958968 15.957221 15.957790 2.439487 1.839650 2.022053 1.400453 1.443789 1.472470 1.416992 1.508105 1.485380 1.471152 1.448705 1.384896 1.235638 1.088145 1.166681 1.143815 1.054053 1.168228 1.183594 1.140575 1.159241 1.193541 1.041109 1.623445 1.452121 1.160420 1.332136 1.367067 1.375302 1.367833 1.190562 1.218551 1.276981 1.978019 2.330085 1.662816 2.118031 1.208693 1.147212 1.061900 1.201407 1.246175 1.015829 1.124439 1.165042 1.229742 1.263349 1.298769 1.164920 0.952618 1.216330 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85921 0.97145 0.85659 1.31051 1.03135 1.03814 0.45847 0.22208 0.39641 1.15941 0.83095 0.83280 0.73194 0.95766 0.92525 1.12283 0.14326 0.08485 0.30950 1.15919 0.83113 0.82649 0.70641 0.96059 0.97257 1.16980 0.10810 0.13655 0.49894 1.17430 0.81420 0.72688 0.61482 0.87125 0.91792 0.87083 0.09520 0.19806 0.11923 1.17437 0.81420 0.73124 0.62924 0.84723 0.86279 0.90793 0.06293 0.11993 0.20082 1.17432 0.81428 0.73326 0.62420 0.77773 0.94684 0.90897 0.03132 0.22319 0.12528 1.17428 0.81418 0.72557 0.65291 0.87297 0.89553 0.90538 0.11419 0.17530 0.18046 1.17458 0.81411 0.79095 0.25095 0.89202 0.85368 0.72301 0.06843 0.03124 0.16173 1.17430 0.81433 0.72566 0.60273 0.84986 0.92287 0.88088 0.04788 0.18339 0.14621 1.17431 0.81433 0.73502 0.67904 0.83396 0.91457 0.92193 0.12870 0.20420 0.20159 1.17430 0.81435 0.73372 0.68733 0.93863 0.84528 0.89010 0.22031 0.13034 0.18660 1.17426 0.81438 0.72524 0.68315 0.87444 0.90841 0.91764 0.14466 0.21064 0.23104 0.51073 0.24173 0.51531 0.28919 0.51506 0.27368 0.51140 0.29615 0.51159 0.24392 0.50963 0.25607 0.49827 0.20982 0.51414 0.29017 0.50754 0.26646 0.51388 0.28581 0.51030 0.24704 0.51374 0.25889 0.50871 0.30339 0.51327 0.26767 0.51328 0.26495 0.50818 0.30186 0.51554 0.25893 0.51133 0.28375 0.51048 0.27944 0.51099 0.26796 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 O N N 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 -0.276732 -0.098454 -0.369765 -0.402671 -0.350677 -0.359400 -0.510760 0.239298 -0.348116 -0.607654 -0.620952 -0.683859 0.247534 0.195494 0.211259 0.192456 0.244483 0.234301 0.291909 0.195691 0.226000 0.200317 0.242657 0.227370 0.187899 0.219056 0.221770 0.189962 0.225522 0.204924 0.210081 0.221054 0.00000 5.73560932e-01 1.35237929e+00 2.51088244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4578 3.4374 0.6382 3.7879 -68.4397 -77.1790 -76.4159 -6.0934 0.9965 -1.3179 5.5719 -3.1675 -2.4044 -6.0934 0.9965 -1.3179 11.4199 1.6385 2.3590 9.4202 1.1766 0.4553 -5.1253 -5.8873 0.8712 5.5510 -5144.8001 -380.9191 -303.6029 43.1858 -46.6828 -10.2038 -26.5947 -32.5382 -19.4229 -949.4928 -923.0099 -115.1621 -10.3245 -22.5349 0.2937 0 -538.9593764 4.696E-9 1.324E-5 4.1425427,-2.3549475,-1.7875952,-4.5303179,0.7408426,-0.9797997 C01 [X(C9H20N2O1)] 0.5735609 1.3523793 0.2510882 @ -0.000006446 -0.000008677 0.000010589 0.000004566 -0.000005914 0.000027018 -0.000023521 -0.000006010 0.000010929 0.000003267 -0.000000043 0.000000308 0.000026558 0.000010531 -0.000012659 -0.000022631 -0.000006063 0.000004049 0.000028722 0.000007492 -0.000015577 0.000012392 0.000061283 -0.000037179 0.000004983 0.000000171 0.000017094 -0.000016899 0.000014555 0.000013099 -0.000009442 -0.000029325 -0.000006189 0.000012520 -0.000013220 -0.000000856 0.000005897 -0.000001203 -0.000010941 -0.000016690 -0.000012234 0.000003187 -0.000003764 -0.000001458 -0.000007941 -0.000000359 -0.000003446 -0.000016896 0.000010790 0.000006036 0.000028370 0.000004303 0.000010696 -0.000005719 0.000004523 -0.000002743 -0.000010377 -0.000019310 -0.000003565 0.000014490 0.000007881 0.000001322 0.000009851 -0.000003439 -0.000017730 -0.000008346 -0.000012755 -0.000001328 -0.000011116 0.000006744 0.000014894 -0.000006345 0.000001109 -0.000001966 -0.000013818 0.000004632 0.000002900 0.000000804 -0.000001255 0.000001134 0.000017363 -0.000000976 -0.000010216 0.000002085 0.000006856 0.000000391 0.000002646 -0.000009895 -0.000004117 0.000001062 0.000001348 0.000001485 0.000004697 0.000000289 -0.000003631 -0.000003681 152.10909999999996 AuxInfo=1/0/N:12,10,11,9,4,7,6,5,8,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:32O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;;s1s3s7;s7;s2;s2;s9;s4;s4;s5;s5;s6;s6;s3;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000104431 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,9,4,7,6,5,8,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:32O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;;s1s3s7;s7;s2;s2;s9;s4;s4;s5;s5;s6;s6;s3;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31006.inp" -scrdir="/scratch/" chk=000104431-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104431 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000173 0.000043 0.074348 0.030502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.8812070629 160 368 160 48 48 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 32 32 32 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,9,4,7,6,5,8,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:32O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;;s1s3s7;s7;s2;s2;s9;s4;s4;s5;s5;s6;s6;s3;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612170 0.000000 2.323005 4.409520 0.000000 3.424400 2.532081 2.518966 0.000000 4.588033 1.486752 3.877610 1.542446 0.000000 2.843452 3.046865 1.474290 1.545994 2.556198 0.000000 2.460890 6.839777 2.473820 4.651492 6.109944 3.866973 0.000000 1.271482 5.490686 1.385476 3.309231 4.685528 2.501750 1.533739 0.000000 2.981932 7.779371 3.676967 5.368445 6.841340 4.943983 1.547748 2.555225 0.000000 6.660798 1.477737 5.702113 3.825097 2.457105 4.262822 8.119632 6.704156 9.065179 0.000000 6.435080 1.477029 4.905292 3.112211 2.470478 3.805504 7.274077 6.099417 8.167834 2.442216 0.000000 4.420425 9.202568 4.962434 6.838286 8.334632 6.330267 2.567674 3.926848 1.542621 10.515660 9.514505 0.000000 2.909950 3.464624 2.772203 1.106001 2.166542 2.170258 4.422106 3.087419 4.859391 4.604412 4.078618 6.379928 0.000000 4.062249 2.833657 2.754235 1.107467 2.195454 2.186544 4.770929 3.672148 5.432896 4.255707 2.849321 6.815317 1.778245 0.000000 4.419291 2.103789 4.151937 2.165784 1.107675 2.776311 6.276121 4.766086 7.008369 2.552332 3.396166 8.524759 2.484751 3.095370 0.000000 5.219537 2.163293 4.695072 2.184942 1.121513 3.518927 6.765874 5.391054 7.303270 2.850724 2.712606 8.805869 2.467119 2.543756 1.788559 0.000000 3.853004 2.679052 2.115318 2.181659 2.775576 1.103877 4.556770 3.360447 5.783046 3.866639 3.343008 7.072535 3.085067 2.562701 3.095440 3.819897 0.000000 2.547170 3.412219 2.092012 2.172471 2.798347 1.105340 4.112026 2.638237 5.154561 4.341258 4.478637 6.561008 2.480753 3.090500 2.560573 3.790454 1.788801 0.000000 3.224397 4.753066 1.020692 3.108430 4.455036 2.162658 2.592713 2.080562 3.876997 6.111919 4.990396 4.959168 3.518158 3.011511 4.889654 5.249731 2.386964 2.957959 0.000000 3.354953 6.855733 2.556528 4.808132 6.299789 4.029314 1.108599 2.194597 2.195699 8.211676 7.089464 2.852624 4.768239 4.702140 6.627665 6.959764 4.522081 4.515381 2.226433 0.000000 2.844207 7.436205 3.081606 5.406818 6.776672 4.397067 1.108970 2.145059 2.172482 8.633619 7.983398 2.748374 5.222413 5.646006 6.816300 7.525500 4.995282 4.447792 3.206794 1.781025 0.000000 3.288884 7.501315 3.736223 5.029544 6.518065 4.906100 2.181802 2.843307 1.107888 8.833688 7.748110 2.184628 4.470699 4.935122 6.814230 6.841267 5.766399 5.274216 3.893194 2.521138 3.088052 0.000000 2.619370 7.894907 4.011074 5.462401 6.829337 5.084407 2.160929 2.696779 1.105266 9.080308 8.444436 2.190182 4.799674 5.714569 6.840559 7.262540 6.028357 5.079712 4.452088 3.087712 2.534491 1.773643 0.000000 6.382137 2.122546 5.711865 4.018335 2.688317 4.240935 8.049557 6.578971 9.008856 1.104457 3.396507 10.471967 4.671584 4.688710 2.308137 3.228081 3.942247 4.035469 6.249777 8.266577 8.457966 8.886460 8.914630 0.000000 7.258192 2.180514 6.454050 4.295084 2.799472 5.032050 8.815954 7.385486 9.630655 1.120436 2.789942 11.113400 4.929086 4.654289 2.928843 2.742396 4.777575 5.123276 6.894272 8.933253 9.404099 9.305398 9.606043 1.799826 0.000000 7.446204 2.122752 6.256657 4.626453 3.411142 4.873001 8.719309 7.368397 9.771216 1.105107 2.666678 11.171195 5.514828 4.930973 3.578132 3.846754 4.252743 5.016623 6.534681 8.714131 9.187570 9.568031 9.861017 1.787991 1.798537 0.000000 7.256003 2.119640 5.562434 4.070297 3.419214 4.493216 7.961646 6.841290 8.968067 2.655124 1.104751 10.260228 5.094027 3.809185 4.211270 3.741756 3.800770 5.141472 5.529521 7.695139 8.601024 8.600783 9.296850 3.649418 3.095653 2.399334 0.000000 7.016394 2.174980 5.679931 3.594655 2.798471 4.601523 7.953085 6.773227 8.691805 2.791516 1.120829 10.062309 4.375497 3.259048 3.739382 2.568095 4.315672 5.239543 5.811729 7.798056 8.739670 8.161957 8.932078 3.811065 2.674835 3.119461 1.801251 0.000000 5.986085 2.130830 4.255659 2.777110 2.729457 3.420442 6.515095 5.482196 7.391795 3.401247 1.103559 8.672327 3.754925 2.189568 3.761185 3.036748 3.009180 4.301839 4.193915 6.225387 7.281054 6.932451 7.776011 4.231279 3.818663 3.655726 1.783811 1.798024 0.000000 5.037502 9.321037 5.088994 7.046345 8.578747 6.523805 2.839494 4.298298 2.203753 10.694112 9.483499 1.106853 6.720063 6.870623 8.886374 9.061239 7.144783 6.907630 4.861730 2.677553 3.095929 2.561111 3.117704 10.742875 11.316219 11.274771 10.163794 10.051467 8.564336 0.000000 4.626592 9.650112 5.306253 7.367068 8.822494 6.668865 2.834536 4.209285 2.196189 10.907360 10.071734 1.106547 6.943817 7.457605 8.909687 9.385709 7.371754 6.767635 5.336975 3.235641 2.558987 3.109002 2.547238 10.773623 11.571180 11.535790 10.773139 10.695238 9.272814 1.787079 0.000000 5.061678 9.918726 5.829389 7.472839 8.950735 7.131360 3.530348 4.742796 2.197612 11.225519 10.211199 1.105289 6.895576 7.432009 9.137428 9.315993 7.942648 7.344573 5.884587 3.857768 3.773341 2.525984 2.543727 11.188368 11.748199 11.938105 11.014923 10.671198 9.372691 1.786397 1.786435 0.000000 C9H20N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,9,4,7,6,5,8,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:32O1NNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;;s1s3s7;s7;s2;s2;s9;s4;s4;s5;s5;s6;s6;s3;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7971574 0.2613366 0.2550191 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= 6328 NPrTT= 31188 LenC2= 5633 LenP2D= 18447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.628701886418 -538.730130428774 -0.101428542357 -538.788596989513 -0.058466560738 -538.364528454667 0.424068534846 -538.926890622474 -0.562362167807 -538.956254963638 -0.029364341164 -538.959173856995 -0.002918893357 -538.959268963438 -0.000095106443 -538.959275833863 -0.000006870425 -538.959414087904 -0.000138254041 -538.959414058531 0.000000029373 -538.959414231274 -0.000000172742 -538.959414291254 -0.000000059980 -538.959414308216 -0.000000016962 -538.959414308458 -0.000000000242 -538.959414308475 -0.000000000017 -538.959414308 16 5.361580975684e+02 -2.680442140169e+03 8.924434212291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049519. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.17D+02 4.66D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 3.58D+01 1.32D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 4.54D-02 2.18D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.49D-05 3.59D-04. 37 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 9.38D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.15D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.241 0.805 104.625 -3.541 -4.080 95.037 187.360 9.834 192.197 -7.034 -17.464 157.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.300S 2017-07-28T17:15:07.000+02:00 -18.71764 -14.01810 -13.98844 -9.98701 -9.92042 -9.91642 -9.91018 -9.90890 -9.90029 -9.88887 -9.88884 -9.88017 -0.93037 -0.83487 -0.82969 -0.71464 -0.69524 -0.64154 -0.63510 -0.60936 -0.56351 -0.53119 -0.51697 -0.50664 -0.45077 -0.42861 -0.42150 -0.41122 -0.40693 -0.39030 -0.37517 -0.37181 -0.35901 -0.35482 -0.34357 -0.33218 -0.32867 -0.32220 -0.31617 -0.31080 -0.29981 -0.29562 -0.29015 -0.28320 -0.27695 -0.20671 -0.18899 -0.15990 -0.01043 0.05335 0.07356 0.09522 0.09617 0.10474 0.11000 0.11607 0.12125 0.12763 0.13040 0.14021 0.14380 0.15297 0.15608 0.16795 0.17018 0.17387 0.17979 0.18221 0.19001 0.19190 0.19450 0.20224 0.20913 0.21369 0.21587 0.23600 0.23985 0.24551 0.24894 0.26554 0.27566 0.27987 0.28250 0.28611 0.29961 0.31199 0.31524 0.32920 0.34574 0.34935 0.35541 0.36442 0.37257 0.37515 0.38683 0.39603 0.40806 0.42622 0.42860 0.44638 0.46188 0.47340 0.48402 0.50395 0.52198 0.56387 0.57852 0.64566 0.65608 0.67854 0.70365 0.75982 0.76173 0.78250 0.81593 0.83924 0.84997 0.87944 0.88817 0.90069 0.92416 0.93780 0.96892 0.97677 0.98284 1.00877 1.03284 1.03936 1.04874 1.06739 1.07440 1.09566 1.10512 1.12242 1.12851 1.13618 1.14079 1.15119 1.19734 1.22643 1.25083 1.27433 1.28365 1.36052 1.41175 1.47993 1.50671 1.71790 22.42578 22.50199 22.54802 22.56190 22.59494 22.61789 22.63670 22.66281 22.67404 31.49549 31.52090 41.57974 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 O N N 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 -0.276741 -0.098381 -0.369779 -0.402733 -0.350634 -0.359444 -0.510754 0.239375 -0.348172 -0.607635 -0.621178 -0.683883 0.247549 0.195507 0.211244 0.192461 0.244511 0.234316 0.291890 0.195703 0.226001 0.200334 0.242671 0.227355 0.187892 0.219053 0.221821 0.190000 0.225565 0.204931 0.210097 0.221059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.276741 -0.098381 -0.077889 0.040322 0.053071 0.119382 -0.089051 0.239375 0.094833 0.026666 0.016208 -0.047796 0.00000 5.76881499e-01 1.35208244e+00 -2.45060930e-01 1.50240616e+02 8.04797598e-01 1.04624984e+02 -3.54093899e+00 -4.08049067e+00 9.50368337e+01 -7.1750 -0.0007 -0.0006 0.0005 3.5584 15.2363 18.6321 31.9547 39.5596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0102 31.9166 39.4867 48.4406 69.9437 87.0370 103.9145 179.2164 208.0223 224.9355 231.1732 257.9690 276.8802 297.4214 324.8578 345.9514 364.8039 409.0023 439.7371 518.9184 551.9577 630.3292 691.9704 738.1818 746.5834 796.4536 863.4706 866.8983 885.9961 908.0460 969.9566 1032.7839 1044.6069 1057.2335 1059.1594 1075.3922 1084.5860 1092.3812 1098.9223 1117.9554 1136.4745 1170.7329 1208.3221 1226.2882 1239.9585 1259.3965 1269.1950 1277.8833 1293.9710 1308.6608 1328.4365 1349.6041 1358.8581 1369.8056 1388.8882 1416.8993 1438.6576 1445.9862 1449.0162 1459.0762 1463.1832 1473.2240 1475.3455 1475.6440 1477.5062 1481.3476 1485.3733 1485.4910 1486.6436 1613.3079 2837.6207 2844.2916 2862.4541 2969.2616 2971.6121 2990.0815 2990.9201 3012.1820 3016.1397 3018.0815 3022.9623 3026.0589 3047.9008 3050.3560 3072.9898 3075.7800 3076.6473 3082.5058 3085.5386 3556.6651 3.1441 3.4817 3.0604 3.0141 2.2700 2.7373 3.1345 3.1524 1.3035 1.1480 1.1216 1.6834 2.9807 2.2382 3.6516 3.0557 2.0324 2.3142 2.6686 1.4806 2.0139 3.2076 2.7698 1.8437 1.2606 2.1179 1.5016 1.7853 1.9787 2.2614 2.2251 1.5231 2.8264 2.1476 2.3998 1.6495 1.9785 1.4748 2.0154 2.2798 1.4907 1.6800 1.6926 1.4898 1.4648 2.1794 1.7093 1.2224 1.1632 1.3227 1.2876 1.5724 1.3873 1.3407 1.2149 1.1407 1.1601 1.1034 1.1668 1.0656 1.0660 1.0682 1.0493 1.0841 1.0440 1.1730 1.1162 1.0807 1.4212 6.1929 1.0693 1.0574 1.0584 1.0523 1.0422 1.0645 1.0638 1.0722 1.0725 1.0722 1.0972 1.0716 1.1000 1.0993 1.0987 1.1020 1.1011 1.1007 1.1049 1.0780 0.0006 0.0021 0.0028 0.0042 0.0065 0.0122 0.0199 0.0597 0.0332 0.0342 0.0353 0.0660 0.1346 0.1167 0.2271 0.2155 0.1594 0.2281 0.3040 0.2349 0.3615 0.7509 0.7814 0.5919 0.4140 0.7915 0.6596 0.7905 0.9152 1.0986 1.2334 0.9572 1.8171 1.4143 1.5861 1.1239 1.3712 1.0369 1.4340 1.6788 1.1344 1.3567 1.4560 1.3199 1.3269 2.0366 1.6223 1.1761 1.1475 1.3346 1.3388 1.6875 1.5093 1.4822 1.3808 1.3493 1.4147 1.3593 1.4434 1.3367 1.3446 1.3660 1.3457 1.3909 1.3428 1.5165 1.4510 1.4051 1.8506 9.4969 5.0729 5.0399 5.1097 5.4662 5.4226 5.6075 5.6070 5.7319 5.7484 5.7543 5.9072 5.7814 6.0204 6.0267 6.1130 6.1425 6.1410 6.1621 6.1977 8.0343 0.0200 2.2609 5.9425 0.8335 0.3148 3.0959 2.3865 4.8352 0.4250 0.3549 0.0556 2.9859 8.3643 3.3141 6.1367 0.1049 4.9286 1.2354 12.3172 65.9165 34.3963 1.3346 0.9939 18.4840 4.8607 5.0550 3.9372 4.4696 8.4160 1.8517 31.2077 16.8340 2.4098 16.8531 6.7879 2.8668 6.1782 11.2511 9.7368 5.4286 7.8817 2.8151 55.6556 8.3904 15.1711 32.3426 4.5732 16.8836 2.1525 10.3344 6.0380 11.9662 12.7052 1.2335 9.8533 4.2815 10.5224 11.4383 39.7186 5.1703 10.7306 18.8166 4.0762 9.1660 10.6054 35.1629 57.5751 29.8198 142.4750 150.0125 52.6293 72.7582 267.6776 16.2879 45.4362 19.6870 19.6743 13.0766 35.1056 59.4355 17.8153 40.2177 0.1570 16.4341 48.5948 74.3914 28.3198 55.5681 23.5308 13.3855 8 7 7 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 0.01 0.07 0.03 0.02 -0.06 -0.03 0.00 0.10 0.09 0.04 0.10 0.04 0.02 0.03 0.02 0.00 0.09 0.06 0.00 0.08 0.05 0.00 0.08 0.06 -0.10 -0.13 -0.05 -0.02 -0.12 -0.03 0.10 -0.05 -0.10 -0.10 -0.17 -0.11 0.03 0.14 0.07 0.10 0.10 0.02 -0.04 0.02 0.07 0.05 0.06 0.01 -0.01 0.07 0.03 -0.01 0.09 0.07 0.00 0.11 0.11 0.00 0.12 0.21 0.09 0.20 -0.07 -0.20 -0.21 0.06 -0.06 -0.17 -0.19 -0.08 -0.13 0.03 0.01 -0.11 -0.04 -0.02 -0.19 -0.07 0.10 -0.12 -0.14 0.13 -0.03 -0.12 0.13 -0.01 -0.10 -0.13 -0.13 0.03 0.01 -0.08 -0.23 -0.17 -0.32 -0.18 0.08 -0.01 -0.13 -0.01 -0.06 0.03 -0.03 0.08 -0.07 -0.05 0.12 -0.04 -0.09 0.04 0.03 0.00 0.15 -0.07 -0.03 -0.06 -0.02 0.01 0.00 -0.09 0.09 -0.01 0.07 -0.03 -0.12 0.18 0.01 -0.04 -0.07 0.05 -0.07 0.17 -0.11 0.14 -0.08 -0.02 0.12 -0.04 -0.14 0.03 0.09 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