Gaussian 09 GINC-KIMIK2032 CBGUSER 000132572 EM64L-G09RevD.01 13-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 303.0527609999999 0 1 AuxInfo=1/0/N:17,18,19,16,15,14,13,20,6,7,5,4,3,11,12,8,9,10,2,1/E:(16,17)/CRV:3.3,8.3,10.1,15.1,18.1,20.4/rA:35P4OOOOOO1OOO1OO1CCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s3;s4s13;s2s13;s5s14;s15;s6s16;s7s17;s11s12s19;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s5;s6;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19629.inp" -scrdir="/scratch/" chk=000132572.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132572 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 31 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 2 8 9 10 15 13 29 14 30 16 31 18 32 19 33 34 20 35 20 14 15 21 16 22 17 23 18 24 19 25 26 27 28 20 1.6108 1.6171 1.6171 1.5007 1.4347 1.4335 0.9726 1.4331 0.972 1.4347 0.9724 1.4249 0.9721 1.2218 0.9809 0.9809 1.3389 0.981 1.2143 1.5393 1.5417 1.0947 1.5392 1.0971 1.5317 1.0953 1.5258 1.0956 1.5142 1.0976 1.0867 1.0945 1.0942 1.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 1 13 14 16 18 1 1 20 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 5 5 5 14 14 18 15 15 15 19 19 25 6 6 6 16 16 27 7 7 17 11 11 12 1 1 1 1 1 1 2 3 4 5 6 8 9 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 15 29 30 31 32 33 34 35 14 15 21 15 21 21 13 16 22 16 22 22 13 17 23 17 23 23 14 18 24 18 24 24 19 25 26 25 26 26 16 27 28 27 28 28 17 20 20 12 19 19 102.3579 103.9001 115.2864 103.2971 114.9879 115.3128 117.9362 107.5733 107.6328 107.4299 107.6059 118.9271 118.9237 112.2814 107.9852 107.6607 107.4222 115.0774 107.8024 110.6134 108.9255 107.6494 107.7943 115.1062 107.9201 109.2265 106.3946 108.3483 109.3979 113.5864 110.8283 108.1968 106.9924 107.9293 108.5352 113.8721 110.6229 108.7249 112.3852 106.6022 115.0715 107.4817 110.1423 104.5111 108.7681 107.0142 109.3101 110.4696 112.6449 108.4737 126.1157 117.1716 116.7126 127.8793 110.023 122.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 9 10 2 9 10 2 8 10 1 1 1 29 29 29 30 30 30 31 31 31 32 32 32 35 35 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 4 4 4 13 13 13 22 22 22 2 2 2 13 13 13 23 23 23 5 5 5 14 14 14 24 24 24 15 15 25 25 26 26 7 7 17 17 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 2 2 2 8 8 8 9 9 9 15 15 15 13 13 13 14 14 14 16 16 16 18 18 18 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 15 15 15 33 33 33 34 34 34 13 17 23 14 15 21 13 16 22 14 18 24 16 27 28 12 19 4 16 22 4 16 22 4 16 22 2 17 23 2 17 23 2 17 23 5 18 24 5 18 24 5 18 24 19 25 26 19 25 26 19 25 26 6 27 28 6 27 28 6 27 28 7 20 7 20 7 20 11 12 11 12 -174.4297 -67.1654 59.9947 -173.7486 78.5243 -47.9779 176.44 -76.999 49.2964 177.5193 -60.0005 57.7479 -61.2457 63.5755 -177.2712 74.8929 -159.671 -41.9576 177.1896 -59.8784 57.7899 -76.6553 163.9886 46.7081 1.2444 178.4552 64.4005 -56.5715 -178.8291 -55.8695 -176.8416 60.9008 -179.8226 59.2053 -63.0523 174.529 55.418 -66.6329 -65.0228 175.8662 53.8153 57.4339 -61.6772 176.272 173.7024 54.5425 -68.2529 -64.6324 176.2077 53.4123 56.9201 -62.2398 174.9648 -62.9462 179.5494 64.1991 55.0414 -62.463 -177.8133 178.5408 61.0364 -54.3139 -60.0313 57.1439 178.624 58.5945 175.7698 -62.7501 -177.5774 -60.4021 61.078 30.8438 -149.026 147.8246 -32.0453 -98.8887 81.2415 0.0063 177.4093 179.8881 -2.7089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10271 LenP2D= 32239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.57D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00153 0.00193 0.00257 0.00405 0.00597 0.00624 0.00815 0.01023 0.01174 0.01338 0.01443 0.02072 0.02485 0.02506 0.02983 0.03407 0.03750 0.04002 0.04280 0.04373 0.04656 0.04832 0.04957 0.05043 0.05232 0.05450 0.05534 0.05909 0.06106 0.07572 0.07728 0.07888 0.08891 0.09864 0.11798 0.11985 0.13077 0.13382 0.13910 0.14487 0.15628 0.15751 0.15903 0.16109 0.16264 0.16370 0.16779 0.17017 0.18038 0.18708 0.19852 0.19987 0.20544 0.21472 0.22045 0.23462 0.24520 0.24831 0.25033 0.25366 0.25827 0.27129 0.27466 0.28813 0.29905 0.30259 0.31509 0.32046 0.32280 0.33747 0.33939 0.34016 0.34219 0.34246 0.34413 0.34695 0.34941 0.37341 0.39103 0.39755 0.40504 0.42200 0.42610 0.45065 0.46943 0.48045 0.51121 0.51184 0.51251 0.52298 0.52780 0.52889 0.53090 0.56999 0.71858 0.84779 0.93235 0.96680 RFO step: Lambda=-9.44649160D-08. 1 2 3 0.00239994 0.00000383 0.00000000 0.00000261 0.00000005 0.00000005 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 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 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 3.22084 3.22372 3.27710 2.99411 2.85266 2.78987 1.88601 2.80714 1.90117 2.78905 1.87033 2.76102 1.88130 2.36056 1.87282 1.86910 2.61366 1.88330 2.36656 2.91101 2.93182 2.07731 2.91756 2.08689 2.89391 2.09701 2.92197 2.10275 2.87468 2.09888 2.09020 2.08908 2.09936 2.93402 1.78834 1.71611 2.08278 1.74068 2.05532 2.02011 2.07099 1.84384 1.89004 1.90795 1.82926 2.01975 2.02959 1.91817 1.92215 1.83398 1.86523 1.98370 1.90630 1.94781 1.89905 1.90199 1.93178 1.93415 1.92315 1.87377 1.89753 1.91761 1.89402 1.99911 1.87130 1.88131 1.78725 1.98969 1.91467 1.97055 1.91783 1.88243 2.01828 1.87741 1.93962 1.88199 1.89898 1.83799 2.00060 1.84281 1.92860 1.91198 1.88466 1.89271 2.19685 2.11337 1.97278 2.16434 1.96011 2.15872 -2.92375 -1.14410 1.05254 -1.52849 2.99439 0.79463 3.12419 -1.33922 0.88433 2.30017 -1.78266 0.27030 -0.69507 1.44781 -2.76379 1.43201 -2.74037 -0.68361 3.06555 -1.08339 1.02952 -1.13325 3.04397 1.00084 0.00096 -3.13463 0.98127 -1.10968 3.10216 -1.07101 3.12123 1.04988 3.02460 0.93365 -1.13770 -2.90907 1.22184 -0.86465 -0.80636 -2.95864 1.23806 1.35891 -0.79337 -2.87986 2.78870 0.64149 -1.46072 -1.40530 2.73068 0.62846 0.69568 -1.45153 2.72944 -0.99319 -3.09708 1.18267 1.14826 -0.95563 -2.95907 -3.05404 1.12526 -0.87818 -1.37480 0.69255 2.75063 0.65531 2.72265 -1.50245 2.77764 -1.43820 0.61989 -0.20000 2.96199 1.90141 -1.21979 -2.39674 0.76525 0.02172 -3.11389 -3.13917 0.00840 -0.00003 -0.00003 0.00002 0.00004 0.00007 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00026 0.00028 0.00002 0.00002 0.00002 0.00011 0.00007 -0.00010 0.00008 -0.00015 0.00002 0.00007 0.00011 -0.00006 0.00003 -0.00001 -0.00004 0.00001 0.00004 -0.00003 -0.00005 0.00001 0.00027 0.00001 -0.00008 -0.00001 -0.00020 0.00004 0.00002 0.00010 -0.00005 0.00001 0.00000 0.00008 -0.00005 0.00030 -0.00048 -0.00011 0.00046 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0.00132 0.00139 0.00142 0.00134 0.00141 0.00144 -0.00037 -0.00050 -0.00041 -0.00055 -0.00070 -0.00083 -0.00031 0.00000 -0.00018 0.00012 -0.00004 -0.00007 -0.00005 0.00005 0.00009 -0.00005 -0.00006 0.00004 -0.00003 0.00005 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00004 -0.00013 -0.00006 0.00019 -0.00009 0.00015 0.00004 0.00008 -0.00001 -0.00008 -0.00007 0.00014 -0.00007 0.00003 0.00009 -0.00016 0.00006 0.00003 -0.00004 -0.00023 -0.00004 0.00005 0.00007 0.00011 0.00005 -0.00011 -0.00003 0.00008 0.00012 -0.00004 -0.00003 -0.00003 -0.00011 -0.00006 0.00001 0.00001 0.00021 0.00006 0.00008 0.00008 -0.00011 -0.00003 -0.00009 -0.00004 -0.00004 0.00008 0.00002 -0.00004 0.00003 -0.00048 -0.00048 -0.00043 -0.00153 -0.00148 -0.00156 0.00151 0.00150 0.00150 0.00035 0.00025 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-0.00114 -0.00126 -0.00050 -0.00019 -0.00038 -0.00008 3.22053 3.22393 3.27707 2.99417 2.85278 2.78992 1.88603 2.80708 1.90122 2.78894 1.87034 2.76106 1.88145 2.36051 1.87284 1.86908 2.61359 1.88330 2.36659 2.91100 2.93171 2.07734 2.91781 2.08692 2.89383 2.09701 2.92177 2.10280 2.87469 2.09894 2.09014 2.08910 2.09940 2.93413 1.78828 1.71635 2.08231 1.74059 2.05574 2.02009 2.07074 1.84375 1.88985 1.90801 1.82909 2.01960 2.02979 1.91819 1.92219 1.83391 1.86522 1.98377 1.90628 1.94780 1.89902 1.90237 1.93161 1.93415 1.92317 1.87357 1.89743 1.91748 1.89407 1.99915 1.87137 1.88140 1.78709 1.98970 1.91478 1.97090 1.91786 1.88209 2.01826 1.87736 1.93973 1.88183 1.89909 1.83798 2.00065 1.84296 1.92863 1.91186 1.88460 1.89266 2.19687 2.11333 1.97280 2.16435 1.96009 2.15873 -2.92444 -1.14484 1.05169 -1.53167 2.99100 0.79109 3.12606 -1.33737 0.88663 2.29997 -1.78298 0.27005 -0.69517 1.44777 -2.76388 1.43229 -2.73987 -0.68323 3.06319 -1.08541 1.02715 -1.13256 3.04467 1.00151 0.00082 -3.13447 0.98155 -1.10984 3.10222 -1.07070 3.12109 1.04997 3.02489 0.93349 -1.13763 -2.90976 1.22138 -0.86530 -0.80701 -2.95906 1.23745 1.35827 -0.79378 -2.88045 2.78522 0.63791 -1.46414 -1.40857 2.72730 0.62525 0.69231 -1.45500 2.72614 -0.99302 -3.09665 1.18307 1.14822 -0.95541 -2.95887 -3.05390 1.12565 -0.87782 -1.37267 0.69480 2.75273 0.65748 2.72496 -1.50030 2.77986 -1.43585 0.62208 -0.20091 2.96096 1.90030 -1.22102 -2.39788 0.76399 0.02123 -3.11408 -3.13955 0.00832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.008759 0.002400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.962416e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 2 8 9 10 15 13 29 14 30 16 31 18 32 19 33 34 20 35 20 14 15 21 16 22 17 23 18 24 19 25 26 27 28 20 1.7044 1.7059 1.7342 1.5844 1.5096 1.4763 0.998 1.4855 1.0061 1.4759 0.9897 1.4611 0.9955 1.2492 0.9911 0.9891 1.3831 0.9966 1.2523 1.5404 1.5515 1.0993 1.5439 1.1043 1.5314 1.1097 1.5462 1.1127 1.5212 1.1107 1.1061 1.1055 1.1109 1.5526 -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|-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 2 2 2 8 8 9 1 13 14 16 18 1 1 20 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 5 5 5 14 14 18 15 15 15 19 19 25 6 6 6 16 16 27 7 7 17 11 11 12 1 1 1 1 1 1 2 3 4 5 6 8 9 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 15 29 30 31 32 33 34 35 14 15 21 15 21 21 13 16 22 16 22 22 13 17 23 17 23 23 14 18 24 18 24 24 19 25 26 25 26 26 16 27 28 27 28 28 17 20 20 12 19 19 102.4641 98.3257 119.3344 99.7335 117.7609 115.7437 118.6587 105.6443 108.2913 109.3174 104.8091 115.7232 116.2869 109.9032 110.131 105.0792 106.8697 113.6579 109.2229 111.6012 108.8075 108.9762 110.6828 110.8186 110.1883 107.3594 108.7205 109.8712 108.5191 114.5407 107.2178 107.7909 102.4017 114.0008 109.7025 112.904 109.8836 107.8551 115.6388 107.5675 111.1321 107.83 108.8035 105.309 114.6261 105.5855 110.5004 109.5482 107.9832 108.4443 125.8705 121.0869 113.0322 124.0077 112.3059 123.6855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 9 10 2 9 10 2 8 10 1 1 1 29 29 29 30 30 30 31 31 31 32 32 32 35 35 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 4 4 4 13 13 13 22 22 22 2 2 2 13 13 13 23 23 23 5 5 5 14 14 14 24 24 24 15 15 25 25 26 26 7 7 17 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 2 2 2 8 8 8 9 9 9 15 15 15 13 13 13 14 14 14 16 16 16 18 18 18 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 15 15 33 33 33 34 34 34 13 17 23 14 15 21 13 16 22 14 18 24 16 27 28 12 19 4 16 22 4 16 22 4 16 22 2 17 23 2 17 23 2 17 23 5 18 24 5 18 24 5 18 24 19 25 26 19 25 26 19 25 26 6 27 28 6 27 28 6 27 28 7 20 7 20 7 20 11 12 11 -167.5185 -65.5521 60.3059 -87.5762 171.5657 45.529 179.0029 -76.7315 50.6686 131.7901 -102.139 15.4869 -39.8248 82.9535 -158.3532 82.0479 -157.0118 -39.1679 175.6431 -62.0736 58.9869 -64.9307 174.4064 57.3441 0.055 -179.6012 56.2224 -63.58 177.7404 -61.3645 178.8331 60.1535 173.2966 53.4942 -65.1854 -166.6774 70.0063 -49.5408 -46.201 -169.5174 70.9356 77.8596 -45.4567 -165.0038 159.7807 36.7549 -83.6933 -80.5179 156.4563 36.0081 39.8596 -83.1663 156.3856 -56.9056 -177.4495 67.7617 65.7905 -54.7534 -169.5422 -174.9834 64.4727 -50.3161 -78.77 39.6802 157.5996 37.5463 155.9964 -86.0841 159.1473 -82.4026 35.5169 -11.459 169.7096 108.9426 -69.8888 -137.3229 43.8457 1.2448 -178.4128 -179.861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0527609999999 AuxInfo=1/0/N:17,18,19,16,15,14,13,20,6,7,5,4,3,11,12,8,9,10,2,1/E:(16,17)/CRV:3.3,8.3,10.1,15.1,18.1,20.4/rA:35P4OOOOOO1OOO1OO1CCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s3;s4s13;s2s13;s5s14;s15;s6s16;s7s17;s11s12s19;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s5;s6;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.610831 0.000000 5.006267 3.629722 0.000000 4.731133 3.532416 2.843577 0.000000 6.206034 4.622785 3.531559 3.633017 0.000000 6.561326 5.266732 5.140612 3.374314 2.779995 0.000000 3.602935 2.799193 3.944192 5.454202 4.953505 6.767473 0.000000 1.617147 2.514946 6.142828 5.508912 6.514449 6.554160 4.297289 0.000000 1.617123 2.541932 5.354849 4.417630 6.764236 6.596927 5.007439 2.536378 0.000000 1.500657 2.629034 5.471482 5.827250 7.129107 7.866938 3.441536 2.630097 2.634809 0.000000 5.790960 5.153418 4.990234 7.299853 6.498807 8.785074 2.524740 6.649129 7.103408 5.143759 0.000000 5.594003 5.087180 4.303030 6.720885 6.966230 8.994563 3.433926 6.890204 6.504905 4.844907 2.294246 0.000000 3.912320 2.384043 1.433549 2.419505 3.001194 4.388521 3.189545 4.852253 4.417390 4.611721 4.913311 4.655424 0.000000 4.485216 2.995415 2.405631 1.433094 2.391290 2.935875 4.453908 5.112936 4.665722 5.536868 6.359968 6.189334 1.539261 0.000000 2.611194 1.434651 2.402692 2.953937 4.429180 5.388587 2.918757 3.872884 3.108527 3.205769 4.808626 4.256707 1.541707 2.599580 0.000000 5.963279 4.418953 2.941275 2.400120 1.434684 2.399416 5.344816 6.469594 6.196937 6.971197 6.963255 6.967550 2.597903 1.539228 3.984691 0.000000 3.034280 2.405823 2.892294 4.349375 5.434904 6.806748 2.442659 4.460500 3.799635 2.851766 3.713927 2.846351 2.571559 3.962019 1.531742 5.166343 0.000000 6.848966 5.425081 4.330446 2.883634 2.394577 1.424886 6.712387 7.158334 6.852974 8.028426 8.459424 8.455617 3.957953 2.568663 5.165438 1.525763 6.490958 0.000000 3.663857 2.938356 3.419677 5.259836 5.325191 7.133813 1.221817 4.752119 4.849827 3.296053 2.329792 2.380756 3.019402 4.487352 2.530932 5.454195 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1.17434 0.81417 0.74521 0.60408 0.91496 0.83659 0.87035 0.12034 0.13423 0.19691 1.17457 0.81377 0.79996 0.35244 0.77302 0.82656 0.89154 0.09779 0.06836 0.02916 1.17451 0.81387 0.81232 0.19536 0.82331 0.84792 0.83178 0.15246 0.16301 0.08030 0.51332 0.15288 0.51831 0.20782 0.52262 0.21353 0.51978 0.25861 0.50440 0.21047 0.50246 0.16776 0.52117 0.26219 0.51849 0.25583 0.49355 0.16395 0.49524 0.13966 0.49777 0.15117 0.49913 0.15298 0.46603 0.12182 0.46536 0.12457 0.47755 0.13374 0.3318 3.6231 3.9878 5.3981 -127.9376 -85.9780 -131.8252 6.8988 -10.4008 8.4699 -12.6907 29.2689 -16.5783 6.8988 -10.4008 8.4699 27.3330 62.9396 18.8905 49.0552 -96.6026 -0.9548 9.1784 -3.2546 -31.1621 8.5898 -5124.8094 -1776.5901 -752.5580 -139.2147 -298.8257 85.9400 87.5936 -7.2854 -2.6121 -939.8798 -1070.1728 -511.9822 147.1847 -79.0932 42.1648 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 0 303.0527609999999 AuxInfo=1/0/N:17,18,19,16,15,14,13,20,6,7,5,4,3,11,12,8,9,10,2,1/E:(16,17)/CRV:3.3,8.3,10.1,15.1,18.1,20.4/rA:35P4OOOOOO1OOO1OO1CCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s3;s4s13;s2s13;s5s14;s15;s6s16;s7s17;s11s12s19;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s5;s6;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.704393 0.000000 4.946630 3.728135 0.000000 3.888673 3.373674 2.849445 0.000000 5.835689 4.495550 3.839156 3.653117 0.000000 5.730560 5.227868 5.015036 2.815586 3.236757 0.000000 4.615815 3.047917 4.091898 5.379976 4.553640 6.865664 0.000000 1.705921 2.658983 6.177231 4.748529 6.052524 5.800741 5.218946 0.000000 1.734166 2.601588 4.659970 2.754804 5.530342 4.584264 5.609656 2.630173 0.000000 1.584413 2.839236 5.695174 5.056311 7.236257 7.188430 5.265665 2.817526 2.811503 0.000000 6.427570 5.221584 6.112926 7.844987 7.184122 9.574752 2.730744 7.098781 7.727685 6.477460 0.000000 5.843237 4.952529 5.508477 7.340480 7.739706 9.603870 3.581007 6.972145 7.034289 5.466266 2.327827 0.000000 3.912155 2.487797 1.476334 2.460695 3.044241 4.422679 3.132387 4.921932 3.850424 4.914352 5.549268 5.295525 0.000000 3.966768 2.878654 2.473445 1.485473 2.353864 2.895951 4.233528 4.636894 3.404814 5.275034 6.849969 6.733582 1.540438 0.000000 2.766154 1.509564 2.403811 3.010162 4.386296 5.353710 2.948425 4.081492 3.161825 3.481254 5.015492 4.381001 1.551451 2.588045 0.000000 5.485825 4.327712 2.994934 2.466133 1.475900 2.531473 5.011995 5.988855 4.832275 6.817872 7.631151 7.744161 2.539122 1.543906 3.944112 0.000000 3.650365 2.489072 3.037709 4.478737 5.377354 6.811144 2.470095 4.973800 4.459351 3.845471 3.784636 2.864832 2.593404 3.958354 1.531389 5.124818 0.000000 6.201571 5.367325 4.190653 2.775984 2.534883 1.461069 6.483746 6.546612 5.184027 7.586565 9.138116 9.175030 3.887849 2.575401 5.130574 1.546242 6.454200 0.000000 4.396397 3.012446 3.895568 5.428920 5.348619 7.353882 1.249153 5.333601 5.454499 4.709408 2.440008 2.477050 3.211963 4.542301 2.583647 5.506521 1.521213 6.961252 0.000000 5.503773 4.367816 5.135021 6.889901 6.812864 8.903297 2.444139 6.442077 6.724297 5.443074 1.383088 1.252328 4.686351 6.074014 3.952331 7.004093 2.563757 8.478052 1.552614 0.000000 4.533876 2.903574 2.080830 3.409439 2.698915 4.876928 2.444971 5.340467 4.727750 5.546082 4.943792 5.108939 1.099266 2.167116 2.207055 2.717636 2.776187 4.233192 2.844225 4.304012 0.000000 3.557281 2.534412 3.430762 2.141256 2.377806 2.870902 4.102981 3.856516 3.193392 5.030809 6.789904 6.896866 2.183268 1.104332 2.846075 2.149560 4.210933 2.984785 4.584924 6.133056 2.542231 0.000000 2.736829 2.138765 2.514019 2.738197 5.025671 5.408166 4.029235 4.283922 2.732407 3.228672 5.887032 4.879700 2.158154 2.894423 1.109687 4.284895 2.148260 5.249427 3.504072 4.699686 3.079038 3.314539 0.000000 6.091301 4.846566 2.520137 2.920827 2.126920 3.427270 5.158627 6.807477 5.466519 7.277630 7.599053 7.599972 2.613560 2.188697 4.125233 1.112728 5.107947 2.164279 5.533435 6.936700 2.740777 3.049246 4.409794 0.000000 4.566809 3.435613 2.648336 4.691967 5.619740 7.120550 3.092308 5.979438 5.116304 4.691926 4.114069 2.933220 2.773682 4.256232 2.146045 5.230878 1.110679 6.567915 2.140649 2.866248 2.965849 4.751560 2.477581 4.976990 0.000000 3.495502 2.817943 3.929588 5.071575 6.368905 7.526576 3.238793 4.913916 4.501402 3.231812 3.989340 2.594633 3.542333 4.771802 2.188585 6.061091 1.106085 7.302149 2.149929 2.675093 3.842856 4.945890 2.436800 6.093201 1.762311 0.000000 7.156674 6.240927 4.998892 3.871532 2.659647 2.055427 7.043471 7.366334 6.211878 8.584726 9.689193 9.919828 4.707399 3.485710 6.043850 2.181030 7.294194 1.105496 7.647059 9.147116 4.851704 3.770863 6.261340 2.647786 7.389042 8.200397 0.000000 6.561746 5.824156 4.109980 2.779555 3.430259 2.122687 7.043012 7.111442 5.380973 7.822285 9.608413 9.411874 4.169668 3.022330 5.371110 2.164654 6.672538 1.110935 7.361385 8.836154 4.674890 3.684443 5.292543 2.321887 6.642206 7.479499 1.798170 0.000000 4.898328 3.961216 0.998035 2.292209 4.172514 4.650394 4.914452 6.172513 4.288076 5.642608 6.974297 6.197787 1.992561 2.461496 2.726365 3.031827 3.612084 3.911221 4.673477 5.921615 2.858619 3.500405 2.451149 2.625481 3.274762 4.341412 4.827133 3.629993 0.000000 3.043502 2.906985 3.409946 1.006056 4.293603 3.305718 5.397119 3.937886 1.756524 4.202683 7.778045 7.179510 2.816639 2.038837 2.843498 3.304061 4.343937 3.605655 5.361316 6.782431 3.797259 2.291557 2.442198 3.853111 4.728149 4.750912 4.685866 3.687745 2.897966 0.000000 6.824652 5.474179 4.459738 4.432638 0.989734 3.630098 5.261706 7.005452 6.471201 8.222151 7.785555 8.452952 3.879917 3.242286 5.295491 2.030835 6.206091 2.747304 6.102035 7.504558 3.451632 3.342683 5.919922 2.388970 6.353377 7.234248 2.477067 3.601859 4.797386 5.156668 0.000000 4.984337 4.662336 4.641046 2.075529 3.629062 0.995542 6.645924 5.198749 3.694815 6.378242 9.301707 9.129241 4.060509 2.562914 4.780869 2.706378 6.287956 1.967078 6.989144 8.521585 4.705024 2.598803 4.688557 3.552268 6.618987 6.906655 2.854930 2.314658 4.164257 2.423503 4.205143 0.000000 2.315150 3.116204 6.804143 5.637397 6.619644 6.659768 5.245377 0.991051 3.555118 3.044535 6.848687 6.868043 5.509430 5.384191 4.582400 6.712081 5.227303 7.367660 5.376021 6.319764 5.791724 4.567141 4.901069 7.513918 6.297042 5.078345 8.139904 7.983750 6.901593 4.859433 7.558200 6.115540 0.000000 2.346244 3.531658 5.496701 3.420426 6.386848 5.036655 6.563161 2.997263 0.989085 3.066054 8.591676 7.787804 4.795969 4.274753 4.085582 5.625167 5.312901 5.781191 6.359506 7.562198 5.703117 4.070085 3.525495 6.264630 5.939862 5.230071 6.807845 5.895642 5.018253 2.428820 7.302592 4.102859 3.897830 0.000000 7.190995 6.091808 6.917423 8.740063 8.161269 10.548281 3.722097 7.889026 8.539870 7.072880 0.996598 2.424902 6.454305 7.795053 5.852311 8.585000 4.518337 10.096944 3.313188 1.960773 5.882717 7.760272 6.649524 8.507593 4.750262 4.567070 10.654585 10.534629 7.769596 8.652090 8.744248 10.253907 7.583156 9.370265 0.000000 0.3567219 0.1998458 0.1499912 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10237 LenP2D= 31942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.65D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1480.34926950745 -1480.57390900739 -0.224639499940 -1480.80475932599 -0.230850318597 -1478.73185454098 2.072904785005 -1480.84283232310 -2.110977782118 -1481.03977290949 -0.196940586394 -1481.05809598002 -0.018323070523 -1481.06198751180 -0.003891531784 -1481.06231534813 -0.000327836327 -1481.06238416051 -0.000068812385 -1481.06257481694 -0.000190656429 -1481.06257361026 0.000001206683 -1481.06257545630 -0.000001846044 -1481.06257553630 -0.000000080004 -1481.06257561804 -0.000000081738 -1481.06257562604 -0.000000007993 -1481.06257562683 -0.000000000791 -1481.06257562685 -0.000000000019 -1481.06257562689 -0.000000000048 -1481.06257563 19 1.477236100744e+03 -7.439819637340e+03 2.508082140944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30556011e-01 1.42542775e+00 1.56891037e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 15 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007219867 0.004808025 -0.022246523 -0.045834117 -0.001567097 -0.021741594 0.012430754 -0.024512857 0.000308585 -0.015617930 -0.002040620 0.028121612 0.022949616 0.002076532 -0.015145830 -0.017518682 0.010639766 -0.022734031 -0.018579140 0.017322073 -0.042664408 -0.019659277 0.022899863 -0.043539242 -0.029323541 0.026363345 0.049413373 0.091443536 -0.009839082 0.011713348 0.007318497 -0.014937176 -0.026719772 0.025418325 -0.023397633 0.052699990 -0.007636820 -0.004144674 -0.010127711 0.004795296 0.006124749 -0.021397964 0.009368097 -0.013960448 0.000064724 0.001453134 -0.005680562 0.010801841 -0.011138897 -0.031178862 0.011140818 0.003849718 0.002473434 0.012853261 0.000912734 0.003668438 0.021928097 -0.015565350 0.024008180 -0.011725757 0.002333812 -0.002172789 -0.002374127 0.000359087 0.000071514 -0.012524473 -0.004221031 0.003391165 0.010642181 0.003490175 -0.004086333 0.012678450 0.001674489 -0.005593858 0.003717705 0.005142845 0.011056612 -0.000902393 -0.002744927 -0.005791508 -0.002646350 -0.000098674 -0.002731499 0.011924172 -0.009227114 0.005055157 0.016905893 0.003884706 0.015979216 0.004966654 -0.007881546 -0.011290808 -0.008093613 0.004715040 0.015062721 0.002298708 0.002671299 -0.000256691 -0.004549004 0.000144778 0.001712014 0.005547357 0.007910972 -0.009530306 0.001406022 0.091443536 0.018457165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1481.13886537731 -1481.13889980137 -0.000034424065 -1481.13889827903 0.000001522345 -1481.13890052196 -0.000002242931 -1481.13890057292 -0.000000050957 -1481.13890062310 -0.000000050186 -1481.13890062627 -0.000000003166 -1481.13890062663 -0.000000000362 -1481.13890062665 -0.000000000018 -1481.13890062662 0.000000000030 -1481.13890063 10 1.475192910721e+03 -7.354761427019e+03 2.466635590081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.565166 -18.846756 -18.839274 -18.835460 -18.829711 -18.800083 -18.798477 -18.788827 -18.776191 -18.774179 -18.759397 -18.739800 -10.064498 -10.031126 -9.998688 -9.963709 -9.959935 -9.953290 -9.937172 -9.936223 -6.533351 -4.749905 -4.749533 -4.749158 -1.049562 -1.031866 -0.994268 -0.981695 -0.973060 -0.968603 -0.955397 -0.933366 -0.925539 -0.920568 -0.906917 -0.754123 -0.709568 -0.682635 -0.646937 -0.638383 -0.610430 -0.571299 -0.543783 -0.537862 -0.528293 -0.509004 -0.492293 -0.465438 -0.461336 -0.455111 -0.444322 -0.441240 -0.438197 -0.431304 -0.417571 -0.407662 -0.401092 -0.398157 -0.394377 -0.385644 -0.378732 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28 29 30 31 32 33 34 35 P O O O O O O O O O O O C C C C C C C C H H H H H H H H H H H H H H H 1.394497 -0.500965 -0.421858 -0.455221 -0.423711 -0.415883 -0.111948 -0.659779 -0.685678 -0.601668 -0.356706 -0.190101 -0.157776 -0.236935 -0.145026 -0.058851 -0.607047 -0.411175 0.172838 0.105156 0.333806 0.273869 0.263845 0.221616 0.285122 0.329773 0.216632 0.225678 0.342508 0.365101 0.351063 0.347892 0.412156 0.410072 0.388702 0.00000 -18.80008 -18.79848 -18.78883 -18.77619 -18.77418 -18.75940 -18.73980 -10.06450 -10.03113 -9.99869 -9.96371 -9.95993 -9.95329 -9.93717 -9.93622 -6.53335 -4.74990 -4.74953 -4.74916 -1.04956 -1.03187 -0.99427 -0.98169 -0.97306 -0.96860 -0.95540 -0.93337 -0.92554 -0.92057 -0.90692 -0.75412 -0.70957 -0.68264 -0.64694 -0.63838 -0.61043 -0.57130 -0.54378 -0.53786 -0.52829 -0.50900 -0.49229 -0.46544 -0.46134 -0.45511 -0.44432 -0.44124 -0.43820 -0.43130 -0.41757 -0.40766 -0.40109 -0.39816 -0.39438 -0.38564 -0.37873 -0.36934 -0.36446 -0.35836 -0.34599 -0.34052 -0.33595 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74226 1.22732 0.95364 1.02789 1.06009 0.17970 1.82993 1.82922 1.82912 0.16519 0.16567 0.16577 0.56057 0.54791 0.54638 0.21481 0.31943 0.25695 1.13247 0.85928 0.94050 0.97665 1.30296 0.96509 1.12369 0.51784 0.30227 0.40144 1.13237 0.85944 0.94610 0.92210 1.26525 1.15851 1.00737 0.47391 0.40538 0.26837 1.13230 0.85953 0.93400 0.93268 1.23220 1.06258 1.15265 0.48859 0.30481 0.43060 1.13236 0.85947 0.94527 0.92115 1.19387 1.19065 1.04964 0.42519 0.40259 0.32779 1.13236 0.85947 0.94802 0.90396 1.24048 0.97530 1.22150 0.45520 0.25156 0.44434 1.13259 0.85905 0.98593 0.86522 1.21906 1.03426 1.09717 0.34364 0.34174 0.24810 1.13237 0.85947 0.94291 0.94632 1.14598 1.25348 1.03792 0.43961 0.53399 0.34910 1.13230 0.85963 0.92719 0.94746 1.11045 1.09907 1.24618 0.48484 0.41954 0.53005 1.13277 0.85898 0.97274 0.99880 1.00670 1.17455 1.12002 0.37481 0.47484 0.44980 1.13238 0.85933 0.95920 0.88618 1.09834 1.18167 1.16113 0.30251 0.41733 0.37571 1.13257 0.85911 0.98088 0.85525 1.18945 1.08225 1.09310 0.33849 0.38871 0.28318 1.17444 0.81391 0.74112 0.59618 0.87432 0.89092 0.78579 0.02162 0.16572 0.10028 1.17444 0.81395 0.74069 0.59300 0.88317 0.82656 0.83850 0.06425 0.11731 0.15571 1.17455 0.81385 0.74528 0.62171 0.91592 0.80225 0.79404 0.05968 0.06622 0.08962 1.17445 0.81399 0.74196 0.55988 0.89187 0.90691 0.74282 0.06757 0.15608 0.02303 1.17419 0.81411 0.72378 0.68201 0.89836 0.91038 0.90036 0.10931 0.17195 0.13920 1.17441 0.81418 0.74067 0.61841 0.90492 0.74384 0.93697 0.13979 0.06686 0.21775 1.17467 0.81386 0.79702 0.37810 0.85232 0.73768 0.85706 0.05949 0.12134 0.05307 1.17467 0.81386 0.81036 0.27405 0.89080 0.74821 0.79177 0.15380 0.15485 0.07727 0.51116 0.15955 0.50766 0.19120 0.51350 0.22147 0.51273 0.26821 0.49456 0.21408 0.50126 0.20640 0.51505 0.27561 0.51268 0.29468 0.47717 0.16782 0.45908 0.11326 0.48922 0.16569 0.47820 0.16783 0.46429 0.12564 0.45983 0.11545 0.47031 0.13875 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 P O O O O O O O O O O O C C C C C C C C H H H H H H H H H H H H H H H 1.378151 -0.522195 -0.438809 -0.529932 -0.447981 -0.432197 -0.126773 -0.641147 -0.756710 -0.564014 -0.373793 -0.202993 -0.164286 -0.207578 -0.083112 -0.078566 -0.523654 -0.357812 0.155402 0.110358 0.329295 0.301140 0.265027 0.219065 0.291357 0.292348 0.209331 0.192636 0.355008 0.427657 0.345088 0.353971 0.410067 0.424716 0.390936 0.00000 7.27016930e-01 3.56077197e-01 5.63005845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8479 0.9051 1.4310 2.5063 -127.1079 -108.7610 -127.7430 2.3798 -17.1642 2.1008 -5.9039 12.4430 -6.5390 2.3798 -17.1642 2.1008 95.1649 -30.9985 -11.8818 3.6426 -152.7088 -51.5190 3.9681 3.0650 -20.3583 -34.2002 -5167.9528 -2499.5132 -730.7854 338.7216 -312.5708 115.3936 9.8477 29.9819 -104.0933 -1136.7470 -1009.7883 -560.9009 127.5094 -118.3062 169.5738 0 -1481.1389006 5.437E-9 2.578E-5 -4.3894414,9.251031,-4.8615896,1.7692902,-12.7611685,1.5619287 C01[X(C8H15O11P1)] 0.7270169 0.3560772 0.5630058 @ -0.000038071 -0.000019264 -0.000078056 0.000021309 0.000065035 -0.000074068 0.000004900 0.000012014 0.000008409 -0.000021289 0.000004672 0.000010836 -0.000003912 0.000024302 -0.000032662 -0.000039372 -0.000043063 0.000001667 0.000010410 0.000001142 0.000019141 -0.000008700 -0.000045898 0.000008768 0.000025551 0.000015439 0.000069884 0.000034172 -0.000011255 0.000021583 -0.000011685 0.000006015 0.000028398 -0.000002029 0.000000275 0.000002397 -0.000016791 0.000034368 -0.000002981 0.000035927 -0.000050998 -0.000007030 -0.000011978 -0.000058931 0.000091082 -0.000020441 0.000011352 0.000031215 0.000002267 0.000016979 0.000005062 0.000015786 0.000036678 -0.000027148 -0.000028831 -0.000004444 -0.000007577 0.000040698 0.000000058 -0.000017212 0.000004951 -0.000005567 0.000000591 -0.000002791 0.000004590 -0.000002595 -0.000000576 0.000005689 -0.000003322 -0.000012095 -0.000006689 0.000001154 -0.000008071 0.000004440 -0.000004251 -0.000003797 0.000003370 -0.000005910 0.000006906 -0.000021881 0.000003557 -0.000011715 -0.000003484 0.000006986 0.000009741 -0.000004977 -0.000008738 0.000017413 0.000009380 -0.000012154 0.000013739 -0.000022055 0.000017608 0.000031589 0.000010736 0.000010419 0.000002508 0.000022865 0.000003421 -0.000036691 0.000008795 -0.000063402 0.000000966 0.000000312 0.000004928 303.0527609999999 AuxInfo=1/0/N:17,18,19,16,15,14,13,20,6,7,5,4,3,11,12,8,9,10,2,1/E:(16,17)/CRV:3.3,8.3,10.1,15.1,18.1,20.4/rA:35P4OOOOOO1OOO1OO1CCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s3;s4s13;s2s13;s5s14;s15;s6s16;s7s17;s11s12s19;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s5;s6;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000132572 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C8H15O11P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0527609999999 0 1 AuxInfo=1/0/N:17,18,19,16,15,14,13,20,6,7,5,4,3,11,12,8,9,10,2,1/E:(16,17)/CRV:3.3,8.3,10.1,15.1,18.1,20.4/rA:35P4OOOOOO1OOO1OO1CCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s3;s4s13;s2s13;s5s14;s15;s6s16;s7s17;s11s12s19;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s5;s6;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21044.inp" -scrdir="/scratch/" chk=000132572-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132572 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 31 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000236 0.000064 0.064280 0.016997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.686541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.7940043192 238 552 238 83 83 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 35 35 35 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 0 303.0527609999999 AuxInfo=1/0/N:17,18,19,16,15,14,13,20,6,7,5,4,3,11,12,8,9,10,2,1/E:(16,17)/CRV:3.3,8.3,10.1,15.1,18.1,20.4/rA:35P4OOOOOO1OOO1OO1CCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s3;s4s13;s2s13;s5s14;s15;s6s16;s7s17;s11s12s19;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s5;s6;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.704393 0.000000 4.946630 3.728134 0.000000 3.888673 3.373674 2.849445 0.000000 5.835689 4.495551 3.839156 3.653117 0.000000 5.730560 5.227868 5.015035 2.815585 3.236757 0.000000 4.615815 3.047917 4.091897 5.379976 4.553640 6.865663 0.000000 1.705921 2.658982 6.177230 4.748528 6.052524 5.800740 5.218945 0.000000 1.734165 2.601587 4.659970 2.754804 5.530342 4.584264 5.609656 2.630173 0.000000 1.584414 2.839236 5.695174 5.056311 7.236257 7.188430 5.265665 2.817526 2.811503 0.000000 6.427570 5.221584 6.112926 7.844987 7.184122 9.574752 2.730743 7.098781 7.727685 6.477460 0.000000 5.843237 4.952530 5.508477 7.340480 7.739706 9.603870 3.581007 6.972146 7.034290 5.466266 2.327828 0.000000 3.912155 2.487797 1.476333 2.460695 3.044241 4.422679 3.132386 4.921932 3.850424 4.914352 5.549268 5.295525 0.000000 3.966768 2.878654 2.473445 1.485474 2.353863 2.895951 4.233528 4.636894 3.404814 5.275035 6.849969 6.733583 1.540439 0.000000 2.766155 1.509565 2.403810 3.010163 4.386296 5.353710 2.948425 4.081492 3.161825 3.481254 5.015492 4.381001 1.551451 2.588046 0.000000 5.485825 4.327712 2.994933 2.466133 1.475901 2.531473 5.011995 5.988855 4.832275 6.817872 7.631151 7.744161 2.539122 1.543906 3.944112 0.000000 3.650366 2.489073 3.037709 4.478738 5.377354 6.811144 2.470095 4.973800 4.459351 3.845472 3.784636 2.864832 2.593404 3.958355 1.531389 5.124819 0.000000 6.201572 5.367326 4.190653 2.775985 2.534883 1.461069 6.483746 6.546612 5.184027 7.586566 9.138116 9.175031 3.887849 2.575401 5.130575 1.546243 6.454201 0.000000 4.396397 3.012446 3.895568 5.428920 5.348619 7.353882 1.249153 5.333601 5.454498 4.709408 2.440008 2.477050 3.211963 4.542301 2.583646 5.506521 1.521213 6.961252 0.000000 5.503773 4.367817 5.135021 6.889902 6.812864 8.903297 2.444139 6.442077 6.724297 5.443075 1.383088 1.252329 4.686350 6.074015 3.952330 7.004093 2.563756 8.478052 1.552614 0.000000 4.533877 2.903574 2.080830 3.409440 2.698915 4.876927 2.444971 5.340467 4.727750 5.546082 4.943792 5.108940 1.099266 2.167116 2.207055 2.717636 2.776187 4.233192 2.844226 4.304012 0.000000 3.557281 2.534412 3.430762 2.141256 2.377806 2.870902 4.102980 3.856515 3.193392 5.030809 6.789903 6.896866 2.183269 1.104332 2.846076 2.149561 4.210933 2.984786 4.584924 6.133055 2.542231 0.000000 2.736829 2.138765 2.514019 2.738197 5.025670 5.408165 4.029234 4.283922 2.732407 3.228673 5.887032 4.879701 2.158153 2.894423 1.109688 4.284895 2.148260 5.249427 3.504072 4.699687 3.079038 3.314539 0.000000 6.091300 4.846566 2.520136 2.920827 2.126920 3.427269 5.158627 6.807476 5.466519 7.277630 7.599053 7.599972 2.613560 2.188697 4.125233 1.112728 5.107947 2.164279 5.533435 6.936700 2.740776 3.049246 4.409793 0.000000 4.566809 3.435612 2.648336 4.691967 5.619740 7.120549 3.092308 5.979438 5.116304 4.691926 4.114069 2.933220 2.773682 4.256232 2.146044 5.230878 1.110679 6.567915 2.140648 2.866248 2.965849 4.751560 2.477580 4.976990 0.000000 3.495502 2.817943 3.929589 5.071576 6.368906 7.526577 3.238792 4.913915 4.501402 3.231811 3.989340 2.594633 3.542333 4.771803 2.188585 6.061091 1.106085 7.302150 2.149928 2.675094 3.842857 4.945890 2.436801 6.093201 1.762311 0.000000 7.156674 6.240928 4.998892 3.871532 2.659647 2.055427 7.043471 7.366334 6.211878 8.584727 9.689193 9.919829 4.707399 3.485710 6.043851 2.181030 7.294195 1.105496 7.647059 9.147116 4.851704 3.770863 6.261340 2.647786 7.389042 8.200398 0.000000 6.561746 5.824156 4.109980 2.779555 3.430260 2.122687 7.043013 7.111442 5.380973 7.822286 9.608413 9.411875 4.169669 3.022331 5.371111 2.164655 6.672539 1.110935 7.361386 8.836154 4.674890 3.684444 5.292543 2.321888 6.642206 7.479500 1.798171 0.000000 4.898328 3.961216 0.998035 2.292209 4.172514 4.650394 4.914452 6.172512 4.288076 5.642608 6.974297 6.197787 1.992561 2.461496 2.726365 3.031826 3.612084 3.911221 4.673476 5.921615 2.858619 3.500405 2.451148 2.625480 3.274762 4.341412 4.827133 3.629993 0.000000 3.043503 2.906985 3.409945 1.006056 4.293603 3.305718 5.397119 3.937886 1.756524 4.202684 7.778045 7.179510 2.816639 2.038837 2.843499 3.304061 4.343938 3.605655 5.361316 6.782431 3.797259 2.291557 2.442197 3.853110 4.728149 4.750912 4.685866 3.687745 2.897965 0.000000 6.824652 5.474179 4.459737 4.432638 0.989733 3.630098 5.261706 7.005451 6.471201 8.222151 7.785555 8.452952 3.879917 3.242285 5.295491 2.030835 6.206092 2.747303 6.102035 7.504558 3.451632 3.342683 5.919922 2.388970 6.353376 7.234248 2.477067 3.601859 4.797386 5.156668 0.000000 4.984337 4.662336 4.641046 2.075529 3.629063 0.995542 6.645924 5.198748 3.694815 6.378243 9.301707 9.129242 4.060510 2.562914 4.780870 2.706379 6.287957 1.967078 6.989145 8.521586 4.705025 2.598804 4.688558 3.552268 6.618987 6.906656 2.854930 2.314658 4.164257 2.423503 4.205143 0.000000 2.315151 3.116204 6.804143 5.637397 6.619644 6.659768 5.245377 0.991052 3.555118 3.044536 6.848687 6.868044 5.509431 5.384192 4.582401 6.712082 5.227304 7.367661 5.376021 6.319765 5.791724 4.567141 4.901070 7.513918 6.297043 5.078345 8.139904 7.983751 6.901594 4.859434 7.558200 6.115541 0.000000 2.346244 3.531658 5.496701 3.420426 6.386849 5.036655 6.563161 2.997263 0.989085 3.066054 8.591676 7.787805 4.795969 4.274754 4.085583 5.625167 5.312902 5.781192 6.359506 7.562198 5.703118 4.070086 3.525495 6.264630 5.939862 5.230071 6.807846 5.895642 5.018253 2.428820 7.302592 4.102860 3.897830 0.000000 7.190994 6.091808 6.917423 8.740063 8.161269 10.548280 3.722096 7.889026 8.539870 7.072880 0.996598 2.424902 6.454304 7.795052 5.852310 8.585000 4.518336 10.096943 3.313188 1.960773 5.882717 7.760271 6.649523 8.507593 4.750262 4.567069 10.654585 10.534629 7.769595 8.652089 8.744247 10.253907 7.583157 9.370265 0.000000 C8H15O11P 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 0 303.0527609999999 AuxInfo=1/0/N:17,18,19,16,15,14,13,20,6,7,5,4,3,11,12,8,9,10,2,1/E:(16,17)/CRV:3.3,8.3,10.1,15.1,18.1,20.4/rA:35P4OOOOOO1OOO1OO1CCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s3;s4s13;s2s13;s5s14;s15;s6s16;s7s17;s11s12s19;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s5;s6;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3567218 0.1998458 0.1499912 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= 11935 NPrTT= 60495 LenC2= 10237 LenP2D= 31942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.65D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1480.41958475013 -1480.51102297159 -0.091438221457 -1480.46818306574 0.042839905856 -1479.36795139364 1.100231672098 -1479.36790486693 0.000046526709 -1479.94985731818 -0.581952451249 -1480.07878431282 -0.128926994643 -1477.97060315266 2.108181160163 -1480.74010164530 -2.769498492640 -1480.45794470087 0.282156944423 -1481.03072032775 -0.572775626880 -1481.11585640467 -0.085136076911 -1481.13322763197 -0.017371227301 -1481.13837395236 -0.005146320394 -1481.13884742202 -0.000473469655 -1481.13888542913 -0.000038007116 -1481.13890498151 -0.000019552378 -1481.13890852328 -0.000003541766 -1481.13890996521 -0.000001441930 -1481.13891016339 -0.000000198187 -1481.13891020582 -0.000000042427 -1481.13891020870 -0.000000002875 -1481.13891020911 -0.000000000416 -1481.13891020910 0.000000000008 -1481.13891020919 -0.000000000084 -1481.13891021 25 1.475192899832e+03 -7.354761260127e+03 2.466635445767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295775. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.98D+02 4.38D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 9.73D+01 1.90D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.89D-01 6.41D-02. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.77D-04 1.07D-03. 82 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.56D-08 1.18D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.53D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 7.32D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.415 -4.528 144.971 2.794 -4.452 129.762 247.127 -18.179 236.137 29.372 -29.061 279.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2973.700S 2017-07-13T10:00:33.000+02:00 -76.56517 -18.84675 -18.83927 -18.83546 -18.82972 -18.80008 -18.79847 -18.78883 -18.77618 -18.77417 -18.75940 -18.73980 -10.06450 -10.03113 -9.99870 -9.96371 -9.95994 -9.95329 -9.93718 -9.93623 -6.53335 -4.74991 -4.74953 -4.74916 -1.04956 -1.03187 -0.99427 -0.98169 -0.97306 -0.96860 -0.95539 -0.93337 -0.92554 -0.92057 -0.90692 -0.75413 -0.70957 -0.68264 -0.64694 -0.63838 -0.61043 -0.57130 -0.54378 -0.53786 -0.52829 -0.50901 -0.49229 -0.46544 -0.46134 -0.45511 -0.44432 -0.44124 -0.43819 -0.43131 -0.41758 -0.40766 -0.40109 -0.39816 -0.39438 -0.38565 -0.37873 -0.36934 -0.36446 -0.35836 -0.34599 -0.34052 -0.33595 -0.33252 -0.32208 -0.30688 -0.30388 -0.30094 -0.29540 -0.28478 -0.28270 -0.28120 -0.27719 -0.27356 -0.25048 -0.23357 -0.22811 -0.22409 -0.19873 -0.14103 -0.10062 -0.03629 -0.02382 -0.01637 0.01460 0.02091 0.02238 0.04038 0.04184 0.05475 0.06927 0.07781 0.09329 0.09553 0.10900 0.11216 0.11518 0.11691 0.13328 0.14305 0.14464 0.14654 0.16116 0.17235 0.17722 0.18336 0.18741 0.19428 0.20004 0.21899 0.22809 0.22971 0.24397 0.25917 0.26494 0.27633 0.29699 0.31092 0.32211 0.32937 0.33184 0.33656 0.35121 0.36610 0.37657 0.38261 0.38782 0.39251 0.40798 0.41523 0.42381 0.43158 0.43819 0.43932 0.44331 0.46223 0.47431 0.48261 0.49208 0.50543 0.52111 0.55443 0.55961 0.58001 0.59125 0.60480 0.61446 0.62015 0.62994 0.63641 0.65267 0.65728 0.66014 0.67192 0.69208 0.70880 0.72037 0.72508 0.74075 0.74813 0.75808 0.77012 0.77954 0.79418 0.79988 0.80714 0.82001 0.82717 0.83205 0.84003 0.86041 0.86990 0.88296 0.89436 0.90669 0.91105 0.92963 0.93759 0.94979 0.97032 0.97437 0.99796 1.01264 1.02314 1.03700 1.05734 1.07308 1.08068 1.09902 1.11608 1.12283 1.15083 1.18103 1.18807 1.23984 1.26233 1.32645 1.36787 1.38406 1.46023 1.47995 1.55047 1.59892 1.64644 1.66764 1.67905 1.70442 1.73177 1.75235 1.77041 4.54571 4.60503 4.64639 6.09865 22.31511 22.44396 22.50304 22.53871 22.56942 22.63066 22.64609 22.66223 41.34737 41.40289 41.42709 41.44437 41.48571 41.49291 41.51067 41.51301 41.51595 41.51931 41.53710 166.43700 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 P O O O O O O O O O O O C C C C C C C C H H H H H H H H H H H H H H H 1.377993 -0.522170 -0.438827 -0.529942 -0.447988 -0.432221 -0.126773 -0.641083 -0.756711 -0.563971 -0.373778 -0.202994 -0.164266 -0.207496 -0.083249 -0.078659 -0.523568 -0.357800 0.155362 0.110386 0.329287 0.301141 0.265112 0.219108 0.291353 0.292351 0.209320 0.192649 0.354988 0.427646 0.345092 0.353979 0.410066 0.424719 0.390942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O O O O O O O O O C C C C C C C C 1.377993 -0.522170 -0.083838 -0.102296 -0.102896 -0.078243 -0.126773 -0.231016 -0.331992 -0.563971 0.017164 -0.202994 0.165021 0.093645 0.181863 0.140449 0.060137 0.044169 0.155362 0.110386 0.00000 -5.96899880e-01 5.52865114e-01 -5.56903667e-01 1.63414608e+02 -4.52828519e+00 1.44971425e+02 2.79386484e+00 -4.45226712e+00 1.29761578e+02 -6.8474 0.0009 0.0010 0.0019 3.2607 9.0014 21.5773 24.1158 27.7426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2686 24.0276 27.7272 35.1873 49.3929 53.9024 71.8390 97.2165 102.8790 113.2839 122.5644 142.2404 162.5647 176.8959 184.7709 203.6614 214.8165 233.8607 242.8540 261.4363 273.8007 303.5881 314.6541 335.0804 346.3805 361.8206 367.0884 378.3084 392.0762 439.9771 453.3510 485.0848 490.4902 514.0148 548.9941 589.9926 607.2983 631.7458 633.0215 653.9972 674.4179 724.6667 729.7010 753.2036 802.8005 818.0020 825.3903 861.9894 874.8466 904.7018 939.5830 957.8527 970.7399 1002.1751 1021.3354 1025.3550 1036.7721 1053.8122 1061.9551 1079.1670 1090.1731 1093.1977 1121.2886 1176.1437 1185.3696 1205.8701 1229.4560 1262.6311 1284.7837 1306.6540 1309.6989 1329.1780 1337.3121 1352.4206 1355.4645 1367.2560 1372.6031 1378.8100 1395.6624 1407.8055 1437.5838 1451.8059 1622.8046 1650.0134 2944.6824 2968.7831 2981.5848 2994.6731 3047.2070 3050.0574 3060.3266 3113.5163 3279.1282 3456.3078 3487.7330 3507.2371 3576.2865 3599.1258 3618.9360 7.0249 12.2930 8.5392 6.7419 7.1175 6.9233 8.2546 5.1957 4.7971 3.9599 5.4825 2.9634 6.2563 2.8216 2.8677 2.1064 1.4757 4.3358 3.2964 4.4354 4.6824 4.1479 4.0091 4.7963 3.9638 3.2259 4.2681 4.1070 5.8912 6.2071 4.4636 6.2437 4.5965 4.2557 1.1747 1.1912 1.6194 3.3469 3.5889 4.3010 3.2886 6.5457 4.4159 6.5538 3.2700 1.4959 2.6708 4.4072 3.9109 2.9427 3.8338 3.9145 4.9850 3.0421 1.3082 2.3845 1.5263 2.6886 3.5737 3.2290 1.9677 2.4440 1.7145 1.1679 1.2244 1.2164 1.5316 1.4000 1.3093 1.7295 1.3238 1.3460 1.4096 1.2653 1.2098 1.2932 1.3771 1.5091 1.2156 1.1029 1.3296 1.1721 10.5095 10.0580 1.0763 1.0725 1.0670 1.0827 1.0935 1.0977 1.0853 1.0874 1.0684 1.0650 1.0641 1.0643 1.0665 1.0666 1.0664 0.0019 0.0042 0.0039 0.0049 0.0102 0.0119 0.0251 0.0289 0.0299 0.0299 0.0485 0.0353 0.0974 0.0520 0.0577 0.0515 0.0401 0.1397 0.1145 0.1786 0.2068 0.2252 0.2339 0.3173 0.2802 0.2488 0.3389 0.3463 0.5336 0.7079 0.5405 0.8656 0.6515 0.6625 0.2086 0.2443 0.3519 0.7870 0.8473 1.0839 0.8813 2.0253 1.3853 2.1906 1.2417 0.5897 1.0720 1.9294 1.7636 1.4191 1.9941 2.1160 2.7677 1.8001 0.8040 1.4770 0.9666 1.7591 2.3745 2.2156 1.3778 1.7209 1.2700 0.9519 1.0136 1.0422 1.3640 1.3150 1.2733 1.7398 1.3379 1.4011 1.4853 1.3636 1.3096 1.4243 1.5286 1.6903 1.3951 1.2879 1.6189 1.4555 16.3066 16.1338 5.4989 5.5694 5.5888 5.7206 5.9826 6.0168 5.9889 6.2109 6.7686 7.4959 7.6266 7.7137 8.0365 8.1403 8.2284 0.8528 0.1081 1.2269 2.8995 3.0702 3.0754 5.0904 2.4145 4.3390 7.4599 6.9791 29.0555 4.5651 28.9914 5.3652 94.7654 105.0727 14.6963 30.9977 0.7737 52.0182 32.9531 11.0246 22.6729 23.5046 5.6116 28.1317 30.8100 46.7562 43.4194 29.6203 34.5366 6.4228 54.4673 64.3026 182.3763 64.4412 53.4839 36.0638 109.7198 74.9068 139.0453 6.1208 110.9786 84.2363 91.2354 11.7971 175.8207 158.7926 56.6812 109.8537 42.3075 170.5355 54.6481 23.6206 39.9841 64.8858 88.8912 5.1472 151.2948 63.5559 58.6885 3.1991 57.4098 62.6986 10.3758 17.4305 29.3406 18.8907 43.7796 4.0246 1.1248 31.5963 33.3459 0.2093 10.7040 20.0451 26.0019 31.2430 42.6851 13.8886 17.5236 181.6938 59.0535 5.3978 97.1450 16.1153 3.7477 0.3553 37.4908 6.0874 0.7589 452.5119 22.7142 35.5355 43.5825 5.1218 107.1902 89.7630 15 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.02 -0.05 0.03 -0.02 -0.05 0.06 0.06 -0.13 0.04 0.03 0.02 -0.13 -0.21 -0.21 -0.14 0.05 0.32 0.09 -0.02 -0.01 -0.05 -0.01 -0.04 -0.01 0.02 -0.03 -0.03 -0.05 -0.06 0.07 0.09 0.15 -0.01 0.05 0.13 0.02 -0.01 -0.10 0.00 -0.02 -0.04 0.01 -0.01 -0.06 0.02 -0.01 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