Gaussian 09 GINC-KIMIK2101 CBGUSER 000110699 EM64L-G09RevD.01 9-Aug-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 245.08446099999986 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,8,9,7,6,5,3,4,2,1/E:(2,3)(4,5)(7,8)(14,15)/CRV:1.3,6.3,10.3,12.1,13.1,17.4/rA:37P4OOOO1O1NCC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s6s7s8;s8;s3;s4;s7;s7;s11;s12;s10;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16050.inp" -scrdir="/scratch/" chk=000110699.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110699 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 4 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 2 3 4 5 8 11 12 9 9 13 14 9 10 18 17 19 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.6182 1.6203 1.6203 1.5024 1.4224 1.4173 1.4173 1.236 1.3977 1.4577 1.4602 1.527 1.5034 1.0913 1.3389 1.0889 1.5139 1.0943 1.0945 1.5138 1.0938 1.0942 1.094 1.094 1.0927 1.0874 1.0939 1.0948 1.095 1.095 1.0936 1.0935 1.0949 1.095 1.0844 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 9 9 13 2 2 2 9 9 10 6 6 7 8 8 17 3 3 3 15 15 20 4 4 4 16 16 22 7 7 7 24 24 25 7 7 7 27 27 28 11 11 11 30 30 31 12 12 12 33 33 34 10 10 36 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 4 5 4 5 5 8 11 12 13 14 14 9 10 18 10 18 18 7 8 8 17 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 37 104.5405 104.5378 114.2536 102.9534 114.6148 114.6212 119.9921 118.4374 118.4434 119.4202 125.2365 115.262 106.9841 111.2008 106.6519 107.9384 111.3066 112.6387 123.1824 119.4012 117.4113 126.5674 116.3164 117.1097 109.0046 109.3601 109.2209 110.1653 110.2415 108.8299 109.014 109.9921 109.591 109.8228 109.6751 108.7346 108.7028 108.8099 111.9606 109.6029 108.8517 108.8897 113.8292 108.1016 108.878 109.1676 107.671 109.1177 110.6168 110.6015 110.9389 106.8877 108.8416 108.8415 110.9516 110.6327 110.5736 108.8401 108.822 106.9078 120.5554 121.2574 118.1867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 2 2 10 10 18 18 2 2 9 9 18 18 8 8 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 3 3 3 4 4 4 8 8 8 11 11 11 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 11 11 11 12 12 12 9 10 18 15 20 21 16 22 23 6 8 6 8 24 25 26 24 25 26 27 28 29 27 28 29 6 7 6 7 6 7 17 19 17 19 17 19 36 37 36 37 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -173.9251 -66.0768 60.0021 -65.848 -174.8593 59.9986 -54.1514 54.862 179.9999 -177.6409 -60.0025 63.1556 -179.9979 59.5063 -59.4934 179.9982 59.5305 -59.9592 -0.002 -179.1755 176.5581 -2.6155 112.82 -127.8724 -7.4668 -64.0736 55.2341 175.6396 -13.9049 107.5609 -134.0194 162.782 -75.7522 42.6676 32.6407 -148.1532 -87.1165 92.0896 148.7911 -32.0028 118.7648 -60.2786 -124.1772 56.7794 -0.891 -179.9344 -179.5166 0.1995 -0.4799 179.2362 59.0919 -59.1371 179.9826 179.0916 60.8626 -60.0177 -60.7833 -179.0124 60.1073 179.8089 58.9009 -59.3456 -59.6194 179.4726 61.2262 59.8182 -61.0898 -179.3363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 177 222 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 37 37 37 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= 10731 NPrTT= 53066 LenC2= 9655 LenP2D= 29970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.29D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00207 0.00224 0.00438 0.00453 0.00542 0.00612 0.00655 0.00767 0.00912 0.01127 0.01527 0.01714 0.02022 0.02953 0.03128 0.03932 0.05243 0.05485 0.05670 0.05682 0.05751 0.05801 0.05812 0.05873 0.05949 0.06328 0.06837 0.07278 0.07551 0.07661 0.07719 0.09115 0.11187 0.11364 0.12437 0.13434 0.13767 0.14013 0.14610 0.14928 0.15587 0.15850 0.15900 0.15965 0.15986 0.16004 0.16010 0.16036 0.16086 0.16099 0.16130 0.16259 0.16380 0.16771 0.17350 0.18139 0.18602 0.19795 0.21129 0.22118 0.22459 0.23932 0.24798 0.25184 0.26696 0.27397 0.30132 0.31023 0.31448 0.32310 0.32757 0.34182 0.34247 0.34267 0.34276 0.34332 0.34336 0.34339 0.34391 0.34412 0.34427 0.34463 0.34494 0.34718 0.34865 0.34982 0.35034 0.35302 0.35486 0.35553 0.35657 0.36669 0.37438 0.41406 0.41736 0.42832 0.44290 0.47008 0.47838 0.57019 0.57990 0.65441 0.79638 0.97918 RFO step: Lambda=-1.95478396D-08. 1 2 0.00069187 0.00000047 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.33311 3.24925 3.23916 2.99509 2.78230 2.82670 2.82094 2.40298 2.60992 2.79007 2.78329 2.93869 2.87372 2.08697 2.56032 2.07559 2.88440 2.08134 2.08746 2.88347 2.09033 2.08872 2.09039 2.09044 2.07828 2.09179 2.07801 2.08758 2.08495 2.08619 2.09124 2.09051 2.08468 2.08459 2.06987 2.07590 1.88359 1.70199 2.04426 1.72085 2.08063 1.96935 2.11740 2.11800 2.10501 2.07423 2.18468 2.02223 1.90553 1.95371 1.78976 1.95230 1.93254 1.92373 2.13812 2.07683 2.06810 2.15613 2.00773 2.11884 1.85685 1.87231 1.90579 1.96653 1.96245 1.89678 1.84606 1.89831 1.89717 1.95341 1.95742 1.90900 1.92401 1.92852 1.89414 1.89988 1.90950 1.90767 1.94757 1.94775 1.90031 1.88530 1.89715 1.88412 1.93892 1.93274 1.91237 1.89474 1.89496 1.88899 1.91854 1.92942 1.92994 1.89598 1.89687 1.89231 2.11503 2.13295 2.03500 2.03730 -2.47256 -0.36956 -1.84219 2.68112 0.54675 -1.03264 0.87855 3.09186 -1.07992 1.09139 -3.13014 -2.51879 1.65578 -0.39681 -3.14050 1.04171 -1.03539 0.07239 -3.05120 -3.14102 0.01857 2.11643 -2.06596 0.02547 -0.95993 1.14086 -3.05089 -1.65331 0.45784 2.53584 1.41837 -2.75366 -0.67567 0.34601 -2.81294 -1.82613 1.29811 2.30390 -0.85504 1.96021 -1.14821 -2.17796 0.99680 -0.01984 -3.12827 -3.11747 0.00188 -0.01108 3.10827 1.10341 -1.00355 -3.08603 -3.13284 1.04338 -1.03910 -0.98204 -3.08900 1.11171 3.14042 1.04742 -1.04835 -1.07814 3.11205 1.01628 1.07501 -1.01798 -3.11375 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00008 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00002 -0.00008 -0.00001 0.00002 0.00001 0.00010 0.00008 0.00001 -0.00006 0.00004 0.00004 -0.00003 0.00005 -0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00016 0.00014 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00021 0.00012 0.00011 0.00085 0.00094 0.00097 0.00026 0.00031 0.00027 -0.00004 -0.00007 -0.00008 -0.00059 -0.00074 -0.00072 0.00024 0.00026 0.00025 -0.00003 0.00001 -0.00022 -0.00017 -0.00010 -0.00010 -0.00008 0.00007 0.00007 0.00009 0.00049 0.00043 0.00046 0.00031 0.00025 0.00028 -0.00007 -0.00012 -0.00004 -0.00009 0.00000 -0.00004 -0.00020 -0.00017 -0.00019 -0.00016 -0.00023 -0.00020 -0.00009 0.00003 -0.00012 0.00000 0.00002 0.00001 -0.00001 0.00007 0.00006 0.00004 0.00025 0.00024 0.00022 0.00013 0.00011 0.00013 0.00010 0.00009 0.00010 0.00015 0.00013 0.00014 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00006 -0.00009 0.00002 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00008 0.00006 -0.00007 0.00001 -0.00009 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00005 -0.00003 -0.00004 -0.00004 0.00008 -0.00001 -0.00005 -0.00004 0.00008 0.00000 -0.00001 0.00001 -0.00016 0.00004 0.00011 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00015 -0.00023 -0.00037 0.00003 0.00011 0.00028 -0.00039 -0.00029 -0.00037 0.00028 0.00024 0.00019 -0.00056 -0.00048 -0.00057 0.00041 0.00042 0.00043 0.00015 0.00021 -0.00028 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-0.00004 -0.00005 -0.00003 0.00003 0.00002 0.00007 -0.00004 -0.00006 0.00004 -0.00003 0.00003 0.00006 0.00003 0.00000 0.00003 -0.00006 -0.00002 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00011 -0.00026 0.00087 0.00105 0.00125 -0.00013 0.00002 -0.00010 0.00024 0.00017 0.00011 -0.00115 -0.00122 -0.00128 0.00065 0.00068 0.00067 0.00011 0.00022 -0.00050 -0.00039 -0.00041 -0.00044 -0.00040 0.00014 0.00012 0.00016 -0.00035 -0.00045 -0.00039 -0.00094 -0.00105 -0.00098 -0.00007 -0.00017 -0.00001 -0.00011 0.00002 -0.00008 -0.00040 -0.00029 -0.00038 -0.00027 -0.00036 -0.00025 0.00004 0.00008 -0.00007 -0.00004 0.00043 0.00048 0.00045 0.00042 0.00047 0.00044 0.00061 0.00066 0.00063 0.00027 0.00024 0.00027 0.00025 0.00022 0.00025 0.00024 0.00021 0.00023 3.33321 3.24928 3.23913 2.99509 2.78230 2.82678 2.82086 2.40301 2.60986 2.79010 2.78329 2.93864 2.87376 2.08697 2.56031 2.07559 2.88427 2.08133 2.08747 2.88348 2.09033 2.08872 2.09038 2.09043 2.07828 2.09178 2.07801 2.08760 2.08497 2.08621 2.09123 2.09051 2.08468 2.08459 2.06987 2.07590 1.88380 1.70184 2.04434 1.72070 2.08063 1.96928 2.11740 2.11808 2.10514 2.07424 2.18463 2.02222 1.90561 1.95365 1.78976 1.95223 1.93261 1.92370 2.13810 2.07676 2.06818 2.15611 2.00772 2.11886 1.85666 1.87234 1.90574 1.96666 1.96246 1.89684 1.84606 1.89831 1.89720 1.95339 1.95743 1.90899 1.92397 1.92847 1.89411 1.89991 1.90952 1.90775 1.94753 1.94769 1.90035 1.88527 1.89718 1.88418 1.93896 1.93274 1.91240 1.89469 1.89494 1.88901 1.91856 1.92943 1.92989 1.89600 1.89688 1.89231 2.11504 2.13296 2.03498 2.03736 -2.47267 -0.36982 -1.84132 2.68217 0.54799 -1.03277 0.87857 3.09176 -1.07969 1.09156 -3.13002 -2.51994 1.65456 -0.39810 -3.13985 1.04239 -1.03471 0.07250 -3.05099 -3.14152 0.01817 2.11601 -2.06640 0.02507 -0.95979 1.14098 -3.05073 -1.65366 0.45739 2.53545 1.41743 -2.75471 -0.67665 0.34594 -2.81311 -1.82614 1.29800 2.30393 -0.85512 1.95981 -1.14851 -2.17834 0.99653 -0.02020 -3.12852 -3.11742 0.00196 -0.01116 3.10823 1.10384 -1.00307 -3.08558 -3.13242 1.04385 -1.03866 -0.98143 -3.08834 1.11234 3.14069 1.04766 -1.04808 -1.07789 3.11227 1.01652 1.07525 -1.01778 -3.11352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003101 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.005863e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 4 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 2 3 4 5 8 11 12 9 9 13 14 9 10 18 17 19 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.7638 1.7194 1.7141 1.5849 1.4723 1.4958 1.4928 1.2716 1.3811 1.4764 1.4729 1.5551 1.5207 1.1044 1.3549 1.0984 1.5264 1.1014 1.1046 1.5259 1.1062 1.1053 1.1062 1.1062 1.0998 1.1069 1.0996 1.1047 1.1033 1.104 1.1066 1.1062 1.1032 1.1031 1.0953 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 9 9 13 2 2 2 9 9 10 6 6 7 8 8 17 3 3 3 15 15 20 4 4 4 16 16 22 7 7 7 24 24 25 7 7 7 27 27 28 11 11 11 30 30 31 12 12 12 33 33 34 10 10 36 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 3 4 5 4 5 5 8 11 12 13 14 14 9 10 18 10 18 18 7 8 8 17 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 37 107.9216 97.5171 117.1274 98.5973 119.2112 112.8352 121.318 121.3526 120.6083 118.8445 125.1729 115.865 109.1786 111.9393 102.5454 111.8583 110.7263 110.2218 122.5052 118.9938 118.4931 123.5373 115.0344 121.4004 106.3897 107.2754 109.1939 112.6738 112.4399 108.6776 105.7717 108.7654 108.6999 111.9221 112.152 109.3774 110.2376 110.496 108.5262 108.8552 109.4062 109.3017 111.5875 111.5976 108.8796 108.02 108.6986 107.9521 111.0921 110.7381 109.5705 108.5608 108.573 108.2314 109.9245 110.5478 110.5774 108.6318 108.6825 108.4212 121.1825 122.2091 116.597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 2 2 10 10 18 18 2 2 9 9 18 18 8 8 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 3 3 3 4 4 4 8 8 8 11 11 11 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 11 11 11 12 12 12 9 10 18 15 20 21 16 22 23 6 8 6 8 24 25 26 24 25 26 27 28 29 27 28 29 6 7 6 7 6 7 17 19 17 19 17 19 36 37 36 37 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 116.7286 -141.6672 -21.174 -105.5498 153.617 31.3263 -59.1661 50.3371 177.1507 -61.8749 62.5319 -179.3436 -144.316 94.8692 -22.7358 -179.9375 59.6853 -59.3234 4.1477 -174.8211 -179.9673 1.0639 121.2625 -118.3709 1.4592 -54.9999 65.3667 -174.8032 -94.7279 26.2325 145.2927 81.2665 -157.7731 -38.713 19.8248 -161.1694 -104.6295 74.3763 132.004 -48.9903 112.3118 -65.7878 -124.7879 57.1124 -1.1368 -179.2365 -178.6178 0.1078 -0.635 178.0905 63.221 -57.4991 -176.8163 -179.4986 59.7813 -59.5359 -56.2665 -176.9866 63.6962 179.9327 60.013 -60.0659 -61.7731 178.3072 58.2283 61.5936 -58.3262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.08446099999986 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,8,9,7,6,5,3,4,2,1/E:(2,3)(4,5)(7,8)(14,15)/CRV:1.3,6.3,10.3,12.1,13.1,17.4/rA:37P4OOOO1O1NCC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s6s7s8;s8;s3;s4;s7;s7;s11;s12;s10;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618172 0.000000 1.620321 2.561345 0.000000 1.620284 2.561267 2.535304 0.000000 1.502440 2.621673 2.628826 2.628889 0.000000 4.237603 2.653697 4.882437 5.106035 4.892562 0.000000 5.054527 3.597944 6.106529 5.300636 5.708150 2.317851 0.000000 2.634908 1.422377 3.912270 3.145745 3.222990 2.390143 2.500154 0.000000 3.918586 2.371490 4.886497 4.486257 4.578510 1.236012 1.397729 1.527048 0.000000 3.108847 2.414546 4.551902 3.844652 2.948081 3.129560 3.263509 1.503403 2.450768 0.000000 2.611747 3.115643 1.417272 3.877343 3.201382 4.867666 6.542870 4.494705 5.202767 4.976212 0.000000 2.611813 3.003057 2.974755 1.417294 3.918753 5.217606 5.284800 3.609627 4.626415 4.699518 4.303556 0.000000 6.333169 4.782865 7.222827 6.655965 7.012856 2.800161 1.457731 3.850507 2.465831 4.530813 7.494759 6.510123 0.000000 5.412435 4.231368 6.660952 5.293512 5.981418 3.669141 1.460203 2.948291 2.537898 3.528666 7.332956 5.302077 2.464540 0.000000 3.917903 4.446074 2.387014 4.885382 4.580991 6.029732 7.760969 5.861383 6.459262 6.464524 1.513867 5.035750 8.614948 8.588949 0.000000 3.917975 4.383536 4.349006 2.387124 5.007755 6.470862 6.103190 4.700930 5.715677 5.700716 5.727452 1.513811 7.328169 5.791478 6.351759 0.000000 3.771990 3.494856 5.349572 4.167975 3.296998 4.397456 4.030927 2.539919 3.564089 1.338869 5.931544 5.169602 5.329665 3.825399 7.420162 5.894779 0.000000 2.864563 2.025725 4.199357 2.762938 3.585796 3.235504 2.650167 1.091254 2.175709 2.171186 5.055666 3.072441 4.084815 2.599451 6.338841 3.902876 2.722004 0.000000 3.499965 2.771384 4.733395 4.570665 3.143700 3.011787 3.715673 2.213049 2.746619 1.088944 4.844539 5.449065 4.764353 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1.17431 0.81424 0.74713 0.58485 0.98617 0.93118 0.70894 0.17604 0.07523 0.03636 1.17421 0.81435 0.73494 0.68887 0.86048 0.94090 0.90918 0.14071 0.18532 0.17209 1.17421 0.81438 0.73544 0.69805 0.95452 0.80605 0.95229 0.20420 0.09500 0.20089 1.17419 0.81434 0.72781 0.66859 0.89335 0.92986 0.91179 0.15836 0.20786 0.18775 1.17419 0.81433 0.72756 0.66909 0.93997 0.86365 0.93127 0.23771 0.11065 0.20485 1.17443 0.81423 0.75991 0.58025 0.74327 0.93568 0.94360 0.25309 0.17420 0.17369 0.52322 0.24800 0.51426 0.21830 0.51887 0.23915 0.51899 0.24897 0.52292 0.26550 0.51837 0.23875 0.51582 0.25439 0.51616 0.25953 0.50671 0.21048 0.51848 0.23167 0.51637 0.24680 0.51465 0.24996 0.51217 0.25662 0.51258 0.26137 0.51154 0.27319 0.51194 0.27608 0.51148 0.24951 0.51288 0.26640 0.51597 0.25483 0.51919 0.26719 3.7288 2.6446 3.0971 5.5218 -94.1371 -107.9211 -112.9835 11.1696 -7.6457 5.7406 10.8768 -2.9072 -7.9696 11.1696 -7.6457 5.7406 88.4905 -3.2807 13.2628 -11.1512 -18.7555 31.5266 35.5132 -0.9824 3.4241 -4.1286 -3874.2262 -1594.6927 -1083.8107 26.8834 58.9476 15.7064 18.7544 -59.2014 4.1105 -906.1898 -891.6826 -436.9874 -7.2452 -26.2532 -19.7493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.08446099999986 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,8,9,7,6,5,3,4,2,1/E:(2,3)(4,5)(7,8)(14,15)/CRV:1.3,6.3,10.3,12.1,13.1,17.4/rA:37P4OOOO1O1NCC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s6s7s8;s8;s3;s4;s7;s7;s11;s12;s10;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.763807 0.000000 1.719430 2.816717 0.000000 1.714091 2.615370 2.603019 0.000000 1.584933 2.858736 2.851035 2.749317 0.000000 2.865791 2.703803 3.056848 4.526662 3.106504 0.000000 4.649770 3.725533 5.230576 6.134745 4.721511 2.326357 0.000000 2.824616 1.472331 3.932200 3.924814 3.291966 2.439726 2.524861 0.000000 3.278908 2.467870 3.908512 4.783759 3.516218 1.271603 1.381108 1.555085 0.000000 3.323418 2.480601 4.808610 4.232187 3.175725 3.393614 3.204946 1.520707 2.547891 0.000000 2.805412 3.852532 1.495825 3.995927 3.350710 2.882499 5.195456 4.603168 4.054097 5.479111 0.000000 2.787859 3.118003 3.035156 1.492778 4.132382 5.245995 6.788044 4.562575 5.468468 5.165960 4.521294 0.000000 5.535266 4.915633 5.816951 7.153705 5.456412 2.786798 1.476444 3.885843 2.460657 4.509652 5.394290 7.839956 0.000000 5.597005 4.379900 6.398825 6.885262 5.669383 3.696825 1.472856 2.975951 2.533835 3.327274 6.553874 7.477962 2.499306 0.000000 3.968897 5.158079 2.419864 4.736632 4.515715 4.388562 6.682192 6.063563 5.567874 6.928689 1.526359 5.041604 6.775945 8.053074 0.000000 4.049096 4.441942 4.408764 2.407253 5.135544 6.691315 8.162551 5.808501 6.857139 6.166931 5.856845 1.525864 9.270999 8.747466 6.190366 0.000000 4.521625 3.501462 6.052669 5.129793 4.389632 4.657039 3.974929 2.534720 3.651116 1.354863 6.809174 5.943058 5.327143 3.575056 8.246127 6.753238 0.000000 3.686847 2.023311 4.650154 4.534986 4.348574 3.225966 2.771242 1.104376 2.203072 2.166380 5.392914 4.884545 4.209678 2.797590 6.807720 6.080902 2.652692 0.000000 3.073721 2.858310 4.614696 4.082626 2.428449 3.356601 3.602417 2.220931 2.844313 1.098357 5.160767 5.260769 4.679285 3.989700 6.568091 6.220172 2.143061 3.119367 0.000000 3.302920 3.869035 2.104532 4.627983 3.950244 2.451171 4.613165 4.417363 3.626305 5.492311 1.101395 5.007575 4.690405 5.999352 2.199758 6.448785 6.797386 5.081039 5.333196 0.000000 2.828638 4.039716 2.131707 4.198652 2.807701 2.730173 5.001091 4.565799 3.919478 5.186523 1.104635 5.036793 5.116038 6.377628 2.199360 6.305566 6.539074 5.498018 4.681697 1.792353 0.000000 3.019844 2.682582 3.396544 2.124702 4.460645 5.065784 6.308762 4.049654 5.078918 4.792447 4.861547 1.106156 7.455835 6.854779 5.570911 2.193660 5.451094 4.147601 5.114895 5.125709 5.415178 0.000000 3.015691 3.547543 2.604175 2.123222 4.428087 5.223583 6.987237 5.017192 5.657373 5.810304 3.986971 1.105301 7.887418 7.830956 4.258758 2.195865 6.722539 5.373170 5.856182 4.477895 4.678362 1.804601 0.000000 6.185067 5.649164 6.621216 7.809968 5.850666 3.578619 2.129190 4.497390 3.197112 4.790865 6.163155 8.625074 1.106188 2.741143 7.542772 10.006432 5.479333 4.867452 4.853644 5.558853 5.723452 8.275432 8.738893 0.000000 6.292226 5.521907 6.405714 7.864189 6.398801 3.510966 2.132451 4.538036 3.182727 5.333350 5.959743 8.392130 1.106215 2.822580 7.262186 9.856127 6.057959 4.642544 5.637509 5.110324 5.834702 7.922627 8.377883 1.799526 0.000000 5.111198 4.810070 5.171740 6.793432 5.002576 2.281900 2.102680 4.046689 2.497929 4.746420 4.536754 7.512684 1.099779 3.419011 5.850354 8.967483 5.766747 4.564327 4.730143 3.839476 4.218483 7.260292 7.444172 1.800445 1.799303 0.000000 5.962627 4.894184 6.949743 7.233885 5.763307 4.237557 2.143424 3.426876 3.112050 3.276257 7.094850 7.984832 2.963253 1.106925 8.614671 9.174042 3.318276 3.413405 3.805325 6.651832 6.765159 7.427677 8.421848 2.798063 3.474335 3.867872 0.000000 5.398121 3.944428 6.293403 6.476290 5.673964 3.972101 2.137948 2.596064 2.719394 3.022709 6.688210 6.936865 3.418228 1.099638 8.174083 8.134332 3.062374 2.066111 3.918694 6.185157 6.627746 6.209305 7.377012 3.801857 3.676236 4.221131 1.785378 0.000000 6.526759 5.272662 7.159361 7.835617 6.669485 4.387991 2.107759 3.945971 3.347029 4.423423 7.207292 8.328331 2.610211 1.104702 8.663276 9.634974 4.601560 3.627797 5.086806 6.524254 7.090355 7.652972 8.612390 2.818370 2.503843 3.658273 1.797137 1.782810 0.000000 4.029440 5.474486 2.699842 4.531153 4.412447 5.005808 7.332043 6.470153 6.142297 7.155322 2.181544 4.939255 7.511449 8.668447 1.103310 5.886582 8.451654 7.282156 6.683098 3.114106 2.536547 5.655942 4.201774 8.205294 8.097966 6.597264 9.141523 8.753829 9.368206 0.000000 4.348186 5.323974 2.646819 4.889640 5.198696 4.861135 7.076783 6.350627 5.956667 7.364452 2.177579 4.858609 7.242809 8.393956 1.103965 5.986134 8.635372 6.954996 7.141574 2.554757 3.111949 5.332223 3.921962 8.107833 7.608976 6.380149 9.058520 8.416774 8.950878 1.792051 0.000000 4.861102 5.996507 3.393070 5.778399 5.211629 4.775454 6.992266 6.739603 6.022300 7.600172 2.164720 6.136579 6.850398 8.424031 1.106635 7.295833 8.942637 7.498688 7.197628 2.536817 2.561741 6.627093 5.354931 7.566986 7.286010 5.840212 8.973949 8.669925 8.953169 1.794357 1.791034 0.000000 4.921971 5.121266 5.061250 3.385738 6.134487 7.393640 8.816292 6.498374 7.543273 6.990784 6.492580 2.168529 9.929829 9.363511 6.710833 1.106250 7.520494 6.629124 7.150300 6.999420 7.071400 2.547201 2.548983 10.728332 10.424953 9.645491 9.870222 8.688826 10.185782 6.469946 6.335107 7.811438 0.000000 4.295538 5.065427 4.535583 2.650339 5.181987 7.062846 8.720829 6.438607 7.372932 6.707330 5.873640 2.174134 9.741869 9.411191 6.013336 1.103164 7.377916 6.852793 6.588787 6.615035 6.254550 3.106389 2.536265 10.441738 10.386840 9.340585 9.788013 8.883834 10.330477 5.525764 5.877150 7.097864 1.794587 0.000000 4.297041 4.505399 5.026994 2.651209 5.208472 6.945736 8.189586 5.721400 6.940533 5.853958 6.492356 2.174472 9.396363 8.620671 6.994963 1.103118 6.250547 5.946973 5.944033 7.063905 6.816983 2.533069 3.107846 10.057967 10.023779 9.193527 8.952238 7.947106 9.549804 6.688378 6.889274 8.091301 1.795120 1.789674 0.000000 5.174565 4.407349 6.796691 5.674175 4.776479 5.473404 4.805197 3.533995 4.543312 2.138255 7.531616 6.606241 6.050698 4.358241 8.942129 7.262236 1.095325 3.745708 2.494266 7.612943 7.148974 6.216718 7.444127 6.039121 6.846722 6.483903 3.861654 3.968145 5.361516 9.052239 9.405594 9.627692 8.086710 7.804692 6.653849 0.000000 5.099886 3.771965 6.517444 5.604526 5.238183 5.108309 4.160129 2.801024 3.984267 2.151512 7.338703 6.177072 5.579154 3.483371 8.772788 6.976132 1.098519 2.457172 3.130173 7.217175 7.201157 5.510434 6.965581 5.809439 6.141476 6.141284 3.384644 2.701338 4.373439 9.055681 9.049006 9.491576 7.615520 7.727287 6.456871 1.866518 0.000000 0.5480447 0.2820870 0.2100856 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= 212 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 53066 LenC2= 9597 LenP2D= 29549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.48D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1163.37115672229 -1163.12893127857 0.242225443727 -1163.70283710115 -0.573905822584 -1163.88912141318 -0.186284312024 -1163.97972567574 -0.090604262567 -1163.98643572367 -0.006710047927 -1163.98874781272 -0.002312089055 -1163.98914782956 -0.000400016836 -1163.98917753124 -0.000029701680 -1163.98920526225 -0.000027731005 -1163.98920062399 0.000004638253 -1163.98920673038 -0.000006106387 -1163.98920663747 0.000000092910 -1163.98920677664 -0.000000139174 -1163.98920678880 -0.000000012159 -1163.98920678945 -0.000000000652 -1163.98920678950 -0.000000000050 -1163.98920678948 0.000000000024 -1163.98920679 18 1.160750950564e+03 -5.787090623393e+03 1.936944400811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 2818572288 MDV= 2533483785 LenX= 2533483785 LenY= 2533435820 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46701203e+00 1.04047582e+00 1.21850171e+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 36 37 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012678470 0.004539859 -0.011780753 0.019410152 -0.034375400 0.042850365 -0.023947229 0.017040559 0.035336070 -0.002667476 0.039617543 -0.017048356 -0.009393918 -0.009905422 -0.081301647 -0.004120525 -0.039091733 0.012557362 -0.018498575 -0.007321612 -0.009554766 0.021624395 0.007326191 -0.011352838 0.013914686 0.025758116 0.002190800 0.001678891 -0.007392400 -0.004282057 -0.009978281 -0.036976241 0.002003335 -0.001814901 0.017656054 0.034701776 0.001228972 0.000450770 -0.000100344 0.001106782 -0.001965869 0.006238030 -0.003401897 0.006069897 0.003248109 0.000047251 0.004401283 -0.006536440 0.005657294 0.008473746 -0.001414094 0.003968798 0.011236999 -0.003042993 -0.001915343 -0.007709855 0.004460148 0.007294121 -0.005225471 0.001594196 -0.000574645 -0.003220061 -0.008353752 0.007324923 -0.005218491 0.005604304 -0.004965810 -0.004980797 0.004978616 0.009565902 -0.002755401 -0.002058288 0.005140324 0.003021306 0.006991002 -0.005727203 -0.002891335 -0.000884687 -0.004215608 0.000038039 -0.005198037 0.002663567 0.010679077 0.004642522 0.006803089 0.001959286 -0.002801007 -0.005358505 0.001738015 -0.003191643 0.002049902 0.000098391 0.006257747 -0.000458255 -0.006685604 -0.000664912 0.000371673 0.001004810 0.006925683 -0.005672539 0.001696210 -0.000965123 0.005604647 0.002922566 -0.002033395 0.000569984 0.000036390 -0.006573414 -0.000636172 0.009950584 -0.001441518 0.081301647 0.014393345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.04064356080 -1164.04065004315 -0.000006482350 -1164.04065002140 0.000000021753 -1164.04065005840 -0.000000037000 -1164.04065006180 -0.000000003401 -1164.04065006241 -0.000000000614 -1164.04065006248 -0.000000000070 -1164.04065006245 0.000000000034 -1164.04065006 8 1.159027878130e+03 -5.738833695508e+03 1.914719353689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 2818572288 MDV= 2533483785 LenX= 2533483785 LenY= 2533435820 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= 23871 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 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 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0.08075 0.09104 1.17425 0.81437 0.73345 0.70361 0.97518 0.77593 0.93908 0.22036 0.08801 0.19597 1.17425 0.81441 0.73450 0.70316 0.83512 0.89863 0.95651 0.12602 0.15047 0.21425 1.17423 0.81434 0.72599 0.68217 0.87877 0.91322 0.92358 0.14124 0.19806 0.21980 1.17423 0.81436 0.72740 0.67524 0.90496 0.89355 0.91704 0.19024 0.17036 0.19436 1.17446 0.81426 0.75563 0.61246 0.81886 0.84563 0.94192 0.21473 0.18009 0.23304 0.51238 0.25715 0.50502 0.19166 0.51477 0.25281 0.51233 0.25438 0.51430 0.26313 0.51348 0.25713 0.51048 0.25855 0.51036 0.25976 0.50364 0.21502 0.50866 0.23961 0.51408 0.25423 0.51119 0.25945 0.50904 0.26043 0.50890 0.26659 0.50682 0.28806 0.50736 0.29049 0.50844 0.25890 0.50862 0.25985 0.51147 0.26239 0.51292 0.27943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.450117 -0.502547 -0.531393 -0.520318 -0.631040 -0.275830 -0.125542 -0.243389 0.270836 0.005625 -0.196977 -0.214498 -0.620204 -0.607322 -0.671384 -0.661750 -0.591078 0.230466 0.303323 0.232415 0.233286 0.222568 0.229391 0.230972 0.229875 0.281334 0.251728 0.231692 0.229363 0.230524 0.224507 0.205119 0.202148 0.232663 0.231532 0.226140 0.207648 0.00000 2.26013046e+00 1.04332863e-01 1.14953153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7447 0.2652 2.9218 6.4505 -85.9316 -100.8298 -113.9339 -1.3182 -6.2133 -2.1172 14.3002 -0.5980 -13.7022 -1.3182 -6.2133 -2.1172 89.4275 -63.2994 -19.4980 2.9903 -23.4799 15.0406 20.2100 -17.1294 7.4415 -9.4234 -3940.3882 -2019.0189 -818.0030 244.1697 241.5633 286.9978 280.0503 178.6820 254.6068 -934.4032 -842.6311 -474.4003 86.5086 39.7443 115.1907 0 -1164.0406501 5.332E-9 1.202E-5 10.6318178,-0.444604,-10.1872138,-0.9800556,-4.6194229,-1.5741026 C01 [X(C10H20N1O5P1)] 2.2601305 0.1043329 1.1495315 @ 0.000036166 -0.000014114 -0.000002784 -0.000007979 0.000025314 -0.000003000 -0.000044775 0.000012435 0.000007739 0.000003979 0.000019804 0.000028764 -0.000015376 0.000002119 -0.000011680 -0.000014201 -0.000005518 -0.000004460 -0.000015292 -0.000012740 0.000021172 -0.000000499 -0.000011109 0.000021925 0.000037342 0.000008216 -0.000001606 0.000005680 -0.000005903 -0.000003011 0.000004162 -0.000037287 0.000007387 0.000015293 -0.000011533 -0.000037105 -0.000001729 -0.000016152 0.000001931 0.000003394 -0.000001924 -0.000012113 0.000023251 0.000012621 -0.000021379 0.000001386 0.000008428 0.000001889 0.000001859 0.000002407 0.000011087 -0.000001597 0.000000998 -0.000003572 0.000003176 -0.000001656 0.000002914 0.000002411 0.000003726 -0.000004227 -0.000008347 0.000007974 -0.000007634 -0.000000059 0.000003635 0.000001949 -0.000002103 0.000002933 -0.000000035 -0.000004801 -0.000000841 0.000003619 -0.000005447 -0.000002957 0.000002217 -0.000007986 -0.000001471 -0.000000225 -0.000000460 -0.000005647 0.000006777 -0.000006787 -0.000004070 0.000005155 -0.000001855 -0.000007545 0.000007625 -0.000010406 0.000004931 -0.000007688 -0.000011340 0.000010954 -0.000005570 -0.000008696 0.000006530 -0.000002042 0.000004209 0.000005362 -0.000003590 0.000004221 0.000006426 -0.000004442 0.000007764 0.000003396 -0.000003113 0.000009319 -0.000003491 0.000003834 0.000006125 -0.000004250 0.000003292 245.08446099999986 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,8,9,7,6,5,3,4,2,1/E:(2,3)(4,5)(7,8)(14,15)/CRV:1.3,6.3,10.3,12.1,13.1,17.4/rA:37P4OOOO1O1NCC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s6s7s8;s8;s3;s4;s7;s7;s11;s12;s10;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000110699 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H20NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.08446099999986 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,8,9,7,6,5,3,4,2,1/E:(2,3)(4,5)(7,8)(14,15)/CRV:1.3,6.3,10.3,12.1,13.1,17.4/rA:37P4OOOO1O1NCC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s6s7s8;s8;s3;s4;s7;s7;s11;s12;s10;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1746.inp" -scrdir="/scratch/" chk=000110699-Freq.chk nprocshared=8 mem=21GB #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 000110699 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000052 0.101304 0.028460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.096441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.0457750275 218 500 218 71 71 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.08446099999986 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,8,9,7,6,5,3,4,2,1/E:(2,3)(4,5)(7,8)(14,15)/CRV:1.3,6.3,10.3,12.1,13.1,17.4/rA:37P4OOOO1O1NCC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s6s7s8;s8;s3;s4;s7;s7;s11;s12;s10;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.763808 0.000000 1.719430 2.816718 0.000000 1.714091 2.615371 2.603019 0.000000 1.584933 2.858737 2.851035 2.749317 0.000000 2.865791 2.703803 3.056848 4.526662 3.106503 0.000000 4.649771 3.725533 5.230576 6.134746 4.721511 2.326357 0.000000 2.824616 1.472330 3.932200 3.924815 3.291966 2.439726 2.524861 0.000000 3.278909 2.467870 3.908513 4.783759 3.516218 1.271603 1.381107 1.555085 0.000000 3.323419 2.480601 4.808610 4.232188 3.175725 3.393614 3.204946 1.520707 2.547891 0.000000 2.805411 3.852532 1.495824 3.995927 3.350709 2.882499 5.195456 4.603167 4.054098 5.479111 0.000000 2.787859 3.118003 3.035157 1.492778 4.132382 5.245995 6.788044 4.562575 5.468469 5.165960 4.521295 0.000000 5.535266 4.915633 5.816952 7.153706 5.456412 2.786799 1.476444 3.885843 2.460658 4.509651 5.394290 7.839957 0.000000 5.597005 4.379900 6.398825 6.885263 5.669384 3.696825 1.472856 2.975952 2.533835 3.327274 6.553874 7.477962 2.499305 0.000000 3.968896 5.158079 2.419864 4.736632 4.515715 4.388562 6.682192 6.063563 5.567874 6.928689 1.526360 5.041604 6.775946 8.053074 0.000000 4.049096 4.441942 4.408764 2.407253 5.135544 6.691314 8.162551 5.808501 6.857139 6.166931 5.856845 1.525864 9.270999 8.747467 6.190366 0.000000 4.521625 3.501462 6.052669 5.129793 4.389633 4.657038 3.974929 2.534720 3.651115 1.354862 6.809174 5.943058 5.327143 3.575056 8.246126 6.753238 0.000000 3.686847 2.023310 4.650154 4.534986 4.348574 3.225966 2.771242 1.104376 2.203072 2.166380 5.392914 4.884545 4.209679 2.797590 6.807720 6.080902 2.652691 0.000000 3.073721 2.858309 4.614696 4.082626 2.428449 3.356600 3.602417 2.220931 2.844312 1.098357 5.160766 5.260769 4.679285 3.989700 6.568091 6.220172 2.143061 3.119367 0.000000 3.302920 3.869035 2.104532 4.627983 3.950244 2.451171 4.613165 4.417363 3.626306 5.492312 1.101395 5.007575 4.690405 5.999352 2.199759 6.448785 6.797386 5.081039 5.333196 0.000000 2.828638 4.039717 2.131707 4.198653 2.807702 2.730173 5.001091 4.565800 3.919479 5.186524 1.104634 5.036794 5.116039 6.377629 2.199359 6.305566 6.539074 5.498019 4.681698 1.792353 0.000000 3.019844 2.682583 3.396543 2.124702 4.460646 5.065784 6.308762 4.049654 5.078919 4.792448 4.861547 1.106156 7.455835 6.854779 5.570910 2.193660 5.451094 4.147602 5.114895 5.125709 5.415178 0.000000 3.015690 3.547544 2.604175 2.123222 4.428087 5.223583 6.987237 5.017192 5.657374 5.810305 3.986971 1.105301 7.887419 7.830956 4.258758 2.195865 6.722539 5.373170 5.856182 4.477895 4.678362 1.804601 0.000000 6.185067 5.649164 6.621216 7.809968 5.850666 3.578619 2.129190 4.497390 3.197111 4.790865 6.163154 8.625074 1.106187 2.741142 7.542773 10.006432 5.479333 4.867452 4.853643 5.558852 5.723453 8.275432 8.738893 0.000000 6.292226 5.521907 6.405714 7.864189 6.398801 3.510967 2.132451 4.538036 3.182727 5.333350 5.959743 8.392130 1.106215 2.822579 7.262186 9.856127 6.057958 4.642544 5.637509 5.110324 5.834703 7.922626 8.377883 1.799526 0.000000 5.111198 4.810071 5.171740 6.793432 5.002576 2.281901 2.102679 4.046690 2.497930 4.746420 4.536754 7.512685 1.099779 3.419011 5.850354 8.967484 5.766747 4.564328 4.730143 3.839476 4.218484 7.260293 7.444172 1.800445 1.799303 0.000000 5.962627 4.894183 6.949743 7.233886 5.763308 4.237557 2.143425 3.426876 3.112050 3.276256 7.094850 7.984832 2.963253 1.106925 8.614672 9.174042 3.318275 3.413404 3.805325 6.651832 6.765160 7.427677 8.421848 2.798064 3.474335 3.867872 0.000000 5.398121 3.944427 6.293403 6.476290 5.673964 3.972100 2.137948 2.596064 2.719393 3.022709 6.688209 6.936865 3.418228 1.099638 8.174083 8.134332 3.062374 2.066110 3.918694 6.185157 6.627747 6.209305 7.377012 3.801857 3.676236 4.221131 1.785378 0.000000 6.526759 5.272661 7.159362 7.835617 6.669485 4.387991 2.107759 3.945971 3.347029 4.423422 7.207291 8.328331 2.610211 1.104702 8.663277 9.634974 4.601559 3.627797 5.086806 6.524254 7.090356 7.652972 8.612390 2.818370 2.503843 3.658273 1.797136 1.782810 0.000000 4.029440 5.474486 2.699842 4.531153 4.412447 5.005808 7.332043 6.470153 6.142298 7.155322 2.181544 4.939256 7.511449 8.668447 1.103310 5.886582 8.451653 7.282156 6.683097 3.114106 2.536546 5.655941 4.201774 8.205294 8.097966 6.597264 9.141523 8.753829 9.368206 0.000000 4.348187 5.323975 2.646819 4.889641 5.198696 4.861136 7.076783 6.350627 5.956668 7.364453 2.177579 4.858610 7.242810 8.393956 1.103965 5.986135 8.635372 6.954996 7.141575 2.554758 3.111948 5.332223 3.921962 8.107833 7.608976 6.380150 9.058520 8.416774 8.950878 1.792051 0.000000 4.861102 5.996508 3.393071 5.778399 5.211629 4.775454 6.992266 6.739603 6.022301 7.600172 2.164721 6.136580 6.850398 8.424031 1.106636 7.295833 8.942637 7.498688 7.197628 2.536817 2.561741 6.627093 5.354932 7.566986 7.286010 5.840213 8.973949 8.669925 8.953169 1.794357 1.791034 0.000000 4.921971 5.121266 5.061250 3.385737 6.134487 7.393639 8.816292 6.498373 7.543273 6.990784 6.492580 2.168528 9.929828 9.363511 6.710832 1.106250 7.520494 6.629123 7.150300 6.999419 7.071399 2.547200 2.548983 10.728332 10.424952 9.645491 9.870222 8.688826 10.185782 6.469946 6.335107 7.811439 0.000000 4.295537 5.065427 4.535583 2.650338 5.181987 7.062845 8.720829 6.438607 7.372932 6.707331 5.873640 2.174134 9.741869 9.411191 6.013335 1.103164 7.377916 6.852793 6.588786 6.615035 6.254550 3.106390 2.536265 10.441738 10.386840 9.340586 9.788013 8.883833 10.330477 5.525764 5.877150 7.097865 1.794588 0.000000 4.297041 4.505399 5.026994 2.651209 5.208472 6.945736 8.189586 5.721400 6.940533 5.853958 6.492356 2.174472 9.396363 8.620671 6.994963 1.103118 6.250547 5.946973 5.944033 7.063906 6.816983 2.533070 3.107846 10.057966 10.023779 9.193528 8.952238 7.947106 9.549804 6.688379 6.889275 8.091302 1.795121 1.789674 0.000000 5.174565 4.407349 6.796692 5.674176 4.776479 5.473404 4.805197 3.533995 4.543311 2.138255 7.531616 6.606242 6.050698 4.358241 8.942130 7.262236 1.095326 3.745707 2.494266 7.612944 7.148975 6.216718 7.444127 6.039121 6.846722 6.483903 3.861654 3.968145 5.361516 9.052239 9.405595 9.627692 8.086710 7.804692 6.653849 0.000000 5.099886 3.771965 6.517444 5.604526 5.238183 5.108309 4.160129 2.801024 3.984267 2.151511 7.338702 6.177072 5.579154 3.483372 8.772788 6.976132 1.098519 2.457171 3.130173 7.217175 7.201157 5.510434 6.965582 5.809439 6.141476 6.141284 3.384643 2.701338 4.373439 9.055681 9.049006 9.491576 7.615520 7.727287 6.456871 1.866517 0.000000 C10H20NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.08446099999986 AuxInfo=1/0/N:17,15,16,13,14,10,11,12,8,9,7,6,5,3,4,2,1/E:(2,3)(4,5)(7,8)(14,15)/CRV:1.3,6.3,10.3,12.1,13.1,17.4/rA:37P4OOOO1O1NCC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s6s7s8;s8;s3;s4;s7;s7;s11;s12;s10;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5480447 0.2820870 0.2100856 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= 10731 NPrTT= 53066 LenC2= 9597 LenP2D= 29549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.48D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1163.44382781044 -1163.08410019708 0.359727613363 -1163.63147240693 -0.547372209849 -1163.87672995265 -0.245257545728 -1164.01965970307 -0.142929750415 -1164.03285414746 -0.013194444395 -1164.03992337356 -0.007069226101 -1164.04065018768 -0.000726814112 -1164.04071258444 -0.000062396760 -1164.04071983823 -0.000007253794 -1164.04062475632 0.000095081914 -1164.04062309428 0.000001662032 -1164.04062556444 -0.000002470158 -1164.04062558812 -0.000000023682 -1164.04062568479 -0.000000096669 -1164.04062568923 -0.000000004437 -1164.04062568975 -0.000000000516 -1164.04062568984 -0.000000000095 -1164.04062568983 0.000000000013 -1164.04062569 19 1.159028025602e+03 -5.738833867904e+03 1.914719441584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340488. IVT= 164612 IEndB= 164612 NGot= 2818572288 MDV= 2533483421 LenX= 2533483421 LenY= 2533435456 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186773. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.24D+02 4.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.83D+01 2.14D+00. 111 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.34D-01 7.97D-02. 111 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.77D-05 5.46D-04. 68 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.56D-09 9.36D-06. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.85D-13 6.00D-08. 1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.11D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.697 -10.727 175.564 1.549 -1.135 120.660 284.486 -37.080 283.527 4.001 4.474 233.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1886.500S Wed Aug 9 21:13:01 2017 -76.50199 -18.78479 -18.77585 -18.77019 -18.74673 -18.73094 -14.05417 -10.01114 -9.98344 -9.94955 -9.94055 -9.93727 -9.93605 -9.91614 -9.90965 -9.88045 -9.88030 -6.46951 -4.68594 -4.68579 -4.68556 -0.97346 -0.95603 -0.92056 -0.90781 -0.87106 -0.86419 -0.73074 -0.68469 -0.67646 -0.67226 -0.66655 -0.62538 -0.57094 -0.54887 -0.53379 -0.52060 -0.49743 -0.48253 -0.45193 -0.44854 -0.44200 -0.43377 -0.41286 -0.40852 -0.40472 -0.39316 -0.38219 -0.37684 -0.37596 -0.36621 -0.35659 -0.34864 -0.34381 -0.34280 -0.33633 -0.33265 -0.32509 -0.31507 -0.31178 -0.30171 -0.28578 -0.27591 -0.25948 -0.24724 -0.24453 -0.23393 -0.22385 -0.22088 -0.21975 -0.21324 -0.05999 -0.04257 -0.02353 0.03194 0.04757 0.05585 0.06544 0.06795 0.07607 0.09759 0.10148 0.10491 0.10920 0.12318 0.12549 0.13018 0.13120 0.13483 0.13867 0.14290 0.14940 0.15701 0.16790 0.17469 0.17638 0.18069 0.18220 0.18282 0.18843 0.18988 0.20278 0.20318 0.20725 0.20891 0.21661 0.22313 0.23870 0.25908 0.26929 0.27631 0.27941 0.28223 0.28607 0.28839 0.29242 0.29570 0.30059 0.30271 0.31030 0.31330 0.32680 0.33967 0.34309 0.34752 0.35907 0.36832 0.37770 0.39063 0.40544 0.43766 0.43784 0.44815 0.46889 0.47050 0.48416 0.49441 0.51633 0.53757 0.55352 0.56299 0.56973 0.59885 0.62664 0.64218 0.66544 0.68271 0.71494 0.72612 0.75888 0.78278 0.79325 0.81108 0.82764 0.84217 0.85018 0.85312 0.87878 0.89314 0.89664 0.90101 0.90756 0.91436 0.93571 0.96227 0.97377 0.99154 1.00223 1.01698 1.02207 1.04081 1.05305 1.07747 1.08291 1.08460 1.09051 1.09092 1.10321 1.11076 1.12423 1.15741 1.15882 1.16457 1.17752 1.19394 1.22318 1.24299 1.26970 1.27920 1.31726 1.39325 1.42405 1.54339 1.60609 1.64313 1.71650 1.85919 4.67342 4.70273 4.80218 6.25559 22.35524 22.47064 22.49957 22.50468 22.52206 22.55758 22.58629 22.63158 22.63810 22.68207 31.48343 41.46895 41.48658 41.51050 41.55741 41.60498 166.60821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.449605 -0.502470 -0.531363 -0.520160 -0.630915 -0.275901 -0.125490 -0.243781 0.270982 0.006232 -0.196819 -0.214491 -0.620199 -0.607316 -0.671357 -0.661769 -0.591235 0.230492 0.303123 0.232389 0.233250 0.222568 0.229395 0.230973 0.229857 0.281329 0.251723 0.231708 0.229362 0.230519 0.224499 0.205113 0.202150 0.232672 0.231536 0.226145 0.207644 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 P O O O O O N C C C C C C C C C C 1.449605 -0.502470 -0.531363 -0.520160 -0.630915 -0.275901 -0.125490 -0.013289 0.270982 0.309355 0.268820 0.237473 0.121960 0.105476 -0.011226 0.004588 -0.157446 0.00000 2.07567756e+00 -4.59024010e-02 -1.45931137e+00 1.91696754e+02 -1.07272654e+01 1.75563524e+02 1.54924239e+00 -1.13487641e+00 1.20659671e+02 -5.7423 -2.3220 0.0010 0.0013 0.0014 7.3919 23.6223 38.5782 40.9652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3323 38.4868 40.9168 53.7550 55.2594 69.4271 76.2041 80.3425 94.2482 102.8806 118.9576 132.9821 142.5462 174.1876 182.8659 212.3415 221.2005 227.9036 239.1700 248.1135 278.1401 299.9958 305.5030 314.8027 345.8774 361.4413 387.8368 398.8120 431.3749 446.7542 500.8590 567.4511 613.1705 644.5897 670.9533 690.4294 732.8643 803.3324 813.6821 832.3225 883.5103 886.6839 898.1921 956.9758 968.4510 990.7202 1016.6306 1021.1704 1027.6292 1052.8711 1054.3356 1092.3690 1100.6402 1107.2075 1125.0700 1133.0253 1138.2660 1139.4151 1147.0641 1233.7097 1247.5975 1254.0171 1254.7624 1293.7839 1308.6269 1354.1522 1357.5440 1390.2626 1391.1409 1393.2665 1416.3881 1429.2136 1447.2847 1456.7633 1457.7579 1469.5626 1472.7819 1474.2727 1479.9504 1486.3554 1487.7437 1491.0055 1495.9713 1596.1349 1651.0770 2975.3805 2981.2439 2987.8696 2992.2931 3000.6038 3023.5924 3038.5011 3055.4438 3060.2396 3063.4989 3082.9747 3083.7712 3086.4777 3089.6617 3110.4108 3114.4983 3120.9696 3121.8606 3126.2644 3194.7054 3.9465 3.1492 3.3838 1.7525 1.5928 3.4739 2.9874 2.7553 2.9682 3.2853 2.2217 1.1617 5.0571 4.2676 4.6324 3.7945 2.4011 3.0689 1.2630 1.5427 3.0396 4.2001 4.0562 3.1674 5.3492 4.2195 3.6917 4.3421 5.7039 3.8256 3.9343 7.1203 4.4487 3.7433 7.0637 5.9584 3.1702 1.1053 1.0865 3.8527 3.6275 3.9144 2.5827 1.3388 2.3338 4.8226 2.7089 1.3548 2.4527 5.2725 1.5519 1.2395 2.2158 2.2563 2.1876 1.4125 1.5023 1.4864 2.1043 2.1011 2.2113 1.1506 1.1321 1.2128 1.1617 1.2429 1.2431 2.7639 1.2521 1.2535 1.1762 1.1877 1.1691 1.0399 1.0413 1.0536 1.0607 1.0587 1.0489 1.0716 1.0494 1.0877 1.2528 6.4424 4.4688 1.0363 1.0381 1.0359 1.0367 1.0560 1.0604 1.0851 1.1019 1.0996 1.1077 1.0627 1.0971 1.1030 1.0977 1.1025 1.1055 1.0949 1.0959 1.0978 1.1130 0.0013 0.0027 0.0033 0.0030 0.0029 0.0099 0.0102 0.0105 0.0155 0.0205 0.0185 0.0121 0.0605 0.0763 0.0913 0.1008 0.0692 0.0939 0.0426 0.0560 0.1385 0.2227 0.2230 0.1849 0.3770 0.3248 0.3272 0.4069 0.6254 0.4499 0.5815 1.3509 0.9855 0.9164 1.8735 1.6735 1.0032 0.4202 0.4238 1.5725 1.6683 1.8132 1.2276 0.7224 1.2896 2.7889 1.6496 0.8324 1.5261 3.4437 1.0164 0.8714 1.5815 1.6297 1.6315 1.0683 1.1468 1.1370 1.6313 1.8842 2.0279 1.0660 1.0502 1.1961 1.1721 1.3429 1.3498 3.1475 1.4277 1.4336 1.3902 1.4294 1.4428 1.3003 1.3037 1.3406 1.3556 1.3557 1.3536 1.3949 1.3685 1.4247 1.6519 9.6702 7.1776 5.4051 5.4362 5.4486 5.4688 5.6020 5.7115 5.9023 6.0611 6.0676 6.1251 5.9510 6.1469 6.1908 6.1736 6.2842 6.3183 6.2833 6.2930 6.3215 6.6927 0.4585 2.9321 2.5217 2.9240 0.6499 7.6321 1.3832 1.0432 2.0730 0.3189 0.7943 0.0665 4.8593 0.2348 5.2063 3.7319 1.6975 2.6039 3.4752 2.2903 6.5366 13.3917 15.2218 15.2687 24.7911 32.4993 5.6677 8.1862 26.3703 19.0858 10.8575 40.0971 11.2969 75.6702 144.0331 113.2445 56.8930 3.8484 2.4896 8.6412 165.7861 187.7431 25.3165 81.0817 30.0456 249.5843 191.0538 98.5271 22.5693 89.0958 21.3562 2.9512 20.4556 19.9154 16.0572 3.6086 10.8606 7.9380 35.1958 10.5532 19.3294 0.9913 0.9864 1.7420 7.4311 4.4782 2.7319 44.5339 22.8976 24.9850 34.6475 15.3261 6.3451 10.3047 12.0751 12.6664 16.6738 11.0847 5.0094 11.6532 25.0123 8.1446 14.6314 377.2644 3.2810 35.4906 78.0570 26.0486 22.7835 32.5464 20.4234 19.5739 40.3167 17.2078 10.5082 10.2822 34.6561 0.8751 31.9771 37.6219 43.4656 11.2008 14.3264 1.2998 15.8928 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 0.01 -0.01 0.08 -0.06 -0.06 0.00 0.04 0.03 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