Gaussian 09 GINC-KIMIK2033 CBGUSER 000198600 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.6871999999998 0 1 AuxInfo=1/0/N:25,21,22,23,24,14,15,16,17,12,13,18,19,9,5,8,10,7,20,11,6,4,1,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:42ClOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s4;s5;s6;s9;s2s10;s7;s7;s8;s8;s10;s11;s12;s13;s1s18s19;s14;s15;s16;s17s23;s21s22;s5;s5;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2839.inp" -scrdir="/scratch/" chk=000198600.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198600 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 25 20 6 11 4 29 5 6 7 8 26 27 9 12 13 14 15 10 28 11 16 17 18 30 19 31 21 32 22 33 23 34 24 35 20 36 20 37 25 38 25 39 24 40 41 42 1.7273 1.4234 1.4024 1.4381 0.9864 1.5472 1.5086 1.5236 1.5027 1.1128 1.1113 1.3623 1.4033 1.4017 1.4035 1.4033 1.4505 1.0749 1.4242 1.399 1.3934 1.3962 1.0936 1.3976 1.0947 1.3965 1.0919 1.3978 1.0889 1.3942 1.0877 1.3943 1.085 1.3973 1.0895 1.3959 1.0896 1.3991 1.0892 1.398 1.089 1.4113 1.0893 1.0902 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 4 3 3 3 5 5 6 4 4 4 8 8 26 2 2 4 4 4 12 5 5 14 6 6 10 9 9 11 2 2 10 7 7 18 7 7 19 8 8 21 8 8 22 10 10 23 11 11 24 12 12 20 13 13 20 1 1 18 14 14 25 15 15 25 16 16 24 17 17 23 21 21 22 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 29 5 6 7 6 7 7 8 26 27 26 27 27 4 9 9 12 13 13 14 15 15 10 28 28 11 16 16 10 17 17 18 30 30 19 31 31 21 32 32 22 33 33 23 34 34 24 35 35 20 36 36 20 37 37 18 19 19 25 38 38 25 39 39 24 40 40 23 41 41 22 42 42 104.8215 110.6342 110.5278 107.2793 105.2713 112.2761 110.3967 110.8161 113.2498 108.8944 108.5598 110.127 110.4755 105.2033 114.078 112.0489 133.8681 119.7357 120.0412 120.2172 120.2738 120.1037 119.6223 106.8963 127.6165 125.4841 105.9667 135.3968 118.6363 110.266 125.6374 124.0965 120.1619 120.0323 119.8031 120.1629 119.5759 120.2594 120.0888 119.7578 120.1522 120.0455 120.1458 119.8076 118.1749 120.5246 121.3006 115.6844 121.8102 122.5052 118.6399 120.6818 120.6778 118.6415 120.6185 120.7399 118.8664 118.9584 122.1752 120.2087 119.822 119.9693 120.2188 119.8001 119.981 121.734 119.5121 118.7539 121.6739 119.3671 118.959 119.8156 120.0716 120.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 11 11 6 6 29 29 29 3 3 3 6 6 6 7 7 7 3 3 5 5 7 7 3 3 5 5 6 6 4 4 26 26 27 27 2 2 4 4 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 6 6 28 28 9 9 16 16 9 9 11 11 2 2 10 10 7 7 30 30 7 7 31 31 8 8 32 32 8 8 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 6 6 11 11 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 24 24 24 24 4 9 10 17 5 6 7 8 26 27 8 26 27 8 26 27 2 9 2 9 2 9 12 13 12 13 12 13 14 15 14 15 14 15 10 28 10 28 18 30 18 30 19 31 19 31 21 32 21 32 22 33 22 33 11 16 11 16 2 17 2 17 23 34 23 34 24 35 24 35 20 36 20 36 20 37 20 37 25 38 25 38 25 39 25 39 24 40 24 40 23 41 23 41 1 19 1 19 1 18 1 18 22 42 22 42 21 42 21 42 17 41 17 41 179.309 0.0048 0.1464 -179.9444 51.6715 -71.038 170.8809 -53.682 -176.5627 69.4016 66.0627 -56.8181 -170.8537 -169.7405 67.3787 -46.657 162.9837 -17.9109 41.3638 -139.5307 -82.5998 96.5056 165.8355 -15.0533 -74.8677 104.2435 50.1643 -130.7245 -82.6426 97.4566 39.5536 -140.3472 155.3377 -24.5631 -0.1484 179.2434 -179.2672 0.1246 178.6783 -1.924 -0.4313 178.9664 -178.8185 1.6714 0.2884 -179.2217 -179.7885 0.6075 0.1129 -179.4911 179.7486 0.124 -0.1529 -179.7775 0.2294 -179.9487 -179.1789 0.643 -0.2345 179.8545 179.908 -0.003 -179.8349 0.0945 -0.0299 179.8994 -179.8727 0.2238 0.0246 -179.8789 0.2206 179.9725 -179.1785 0.5734 0.0594 -179.8238 179.5661 -0.3171 -0.021 -179.9996 179.5814 -0.3971 0.1013 -179.7912 179.7272 -0.1654 0.0413 179.9647 -179.8874 0.036 -0.0134 -179.9701 179.8894 -0.0674 -179.9187 0.1341 0.3294 -179.6177 179.7787 -0.2742 -0.3383 179.6089 -0.0314 179.8952 179.9471 -0.1262 -0.0088 -179.9354 179.8835 -0.0431 -0.0195 179.9374 -179.9435 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15242 LenP2D= 47897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.16D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00468 0.00470 0.00791 0.01161 0.01443 0.01532 0.01639 0.01743 0.01774 0.01925 0.01974 0.02021 0.02049 0.02068 0.02068 0.02073 0.02082 0.02092 0.02097 0.02105 0.02106 0.02110 0.02114 0.02116 0.02120 0.02125 0.02132 0.02133 0.02134 0.02136 0.02140 0.02153 0.02170 0.02988 0.04842 0.05405 0.05934 0.06945 0.08160 0.09202 0.12839 0.13967 0.15967 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16029 0.16087 0.16393 0.17683 0.18971 0.20651 0.21986 0.22012 0.22017 0.22036 0.22618 0.22696 0.23415 0.23587 0.23974 0.24651 0.24971 0.25000 0.25583 0.26167 0.26744 0.27599 0.28815 0.31337 0.31582 0.32335 0.32466 0.33729 0.34375 0.34571 0.34788 0.34805 0.34867 0.34898 0.34907 0.34934 0.34948 0.35031 0.35059 0.35249 0.35453 0.36301 0.36671 0.37637 0.39508 0.41093 0.41625 0.41688 0.41845 0.42144 0.42363 0.42828 0.44649 0.45293 0.45415 0.45563 0.45600 0.45924 0.46013 0.46182 0.46205 0.46606 0.46692 0.49334 0.50243 0.50975 RFO step: Lambda=-1.24600709D-07. 1 2 0.00126883 0.00000067 0.00000031 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.45323 2.70167 2.67340 2.77697 1.87931 2.98549 2.87021 2.91096 2.87396 2.08588 2.08778 2.60455 2.67867 2.67363 2.68416 2.68664 2.75026 2.05425 2.69434 2.67908 2.64699 2.66809 2.06888 2.67094 2.06442 2.66839 2.07075 2.67329 2.07307 2.66722 2.06905 2.67323 2.06670 2.66050 2.06670 2.65843 2.06702 2.67393 2.07070 2.67079 2.07084 2.69152 2.07002 2.06960 2.07048 1.84591 1.87976 1.92123 1.87604 1.86409 1.94146 1.90806 1.95114 1.97501 1.88330 1.85427 1.93623 1.92700 1.88395 2.04061 1.93505 2.30748 2.09987 2.10083 2.08178 2.11680 2.09783 2.06826 1.87361 2.18167 2.22781 1.85596 2.35855 2.06867 1.91423 2.19969 2.16926 2.10670 2.09757 2.07882 2.10569 2.07668 2.10077 2.10690 2.08190 2.09438 2.10915 2.08308 2.09048 2.06646 2.11030 2.10642 2.02712 2.12648 2.12958 2.07251 2.10722 2.10345 2.07383 2.10682 2.10254 2.07728 2.08005 2.12585 2.09963 2.08997 2.09359 2.09540 2.09184 2.09592 2.11954 2.08651 2.07713 2.11532 2.08278 2.08509 2.08702 2.09814 2.09800 3.12895 -0.00380 0.00467 -3.13962 0.84024 -1.27687 2.90989 -0.91379 -3.06296 1.20346 1.16375 -0.98542 -3.00218 -2.95624 1.17776 -0.83899 2.88689 -0.26586 0.78251 -2.37024 -1.35602 1.77442 2.95912 -0.22317 -1.24584 1.85506 0.91164 -2.27065 -1.55099 1.56414 0.56866 -2.59940 2.65648 -0.51158 0.00147 3.12843 -3.12948 -0.00252 3.09827 -0.05791 -0.00307 3.12394 -3.09967 0.05215 0.00164 -3.12972 3.11589 -0.02688 0.00032 3.14074 -3.11503 0.05938 0.00083 -3.10795 0.00143 3.14142 -3.12501 0.01497 -0.00384 3.14038 3.13904 0.00008 -3.14009 -0.00069 -0.00025 3.13915 -3.13818 0.00601 0.00034 -3.13865 0.00058 3.13883 -3.12658 0.01166 0.00222 -3.13761 3.13344 -0.00639 -0.00317 3.13754 3.13960 -0.00288 0.00086 -3.13395 3.10950 -0.02532 0.00000 3.13990 -3.13941 0.00049 -0.00060 -3.14013 3.13839 -0.00114 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0.00001 0.00001 -0.00001 0.00000 0.00001 0.00034 -0.00004 -0.00006 0.00005 0.00081 0.00110 0.00075 0.00071 0.00085 0.00068 0.00056 0.00070 0.00053 0.00057 0.00071 0.00054 -0.00086 -0.00038 -0.00057 -0.00009 -0.00043 0.00005 -0.00061 -0.00033 -0.00073 -0.00045 -0.00092 -0.00064 -0.00071 -0.00093 -0.00098 -0.00120 -0.00064 -0.00087 0.00012 -0.00016 -0.00034 -0.00062 0.00020 -0.00002 -0.00008 -0.00030 -0.00010 -0.00013 0.00018 0.00014 -0.00001 0.00002 0.00021 0.00025 -0.00007 0.00009 -0.00029 -0.00013 -0.00015 -0.00009 0.00013 0.00019 0.00013 0.00002 0.00008 -0.00003 -0.00003 -0.00002 0.00003 0.00005 -0.00012 -0.00009 0.00000 0.00004 -0.00009 -0.00006 0.00013 0.00016 -0.00012 -0.00018 -0.00008 -0.00014 -0.00003 0.00002 -0.00006 -0.00001 0.00017 0.00019 0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00012 0.00016 0.00009 0.00013 -0.00001 -0.00005 0.00005 0.00001 -0.00009 -0.00001 -0.00014 -0.00006 0.00002 -0.00006 0.00001 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00012 0.00009 -0.00004 -0.00017 0.00003 -0.00006 0.00001 0.00009 -0.00003 -0.00006 0.00001 0.00007 0.00002 0.00006 0.00000 0.00005 0.00001 0.00005 -0.00006 0.00004 0.00001 -0.00009 0.00000 -0.00008 -0.00001 0.00001 0.00006 0.00001 0.00005 0.00005 0.00002 0.00003 0.00005 0.00011 0.00008 0.00008 0.00009 0.00004 0.00002 0.00005 0.00002 0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00013 -0.00013 0.00009 0.00016 -0.00016 -0.00011 0.00015 -0.00009 -0.00013 -0.00009 0.00004 -0.00007 0.00035 0.00021 -0.00004 -0.00016 0.00020 -0.00013 -0.00008 0.00006 -0.00002 -0.00004 0.00000 0.00017 -0.00018 0.00001 -0.00007 0.00006 0.00004 -0.00001 -0.00003 -0.00002 0.00009 -0.00007 0.00002 0.00007 -0.00009 0.00004 -0.00006 0.00002 0.00004 -0.00005 0.00001 -0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00003 0.00022 -0.00011 -0.00011 0.00018 -0.00008 -0.00009 0.00016 0.00016 -0.00032 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00012 -0.00024 0.00005 0.00016 0.00097 0.00118 0.00087 0.00129 0.00139 0.00110 0.00122 0.00132 0.00103 0.00123 0.00133 0.00104 -0.00056 -0.00009 -0.00036 0.00010 -0.00022 0.00024 -0.00029 -0.00028 -0.00041 -0.00040 -0.00058 -0.00057 -0.00085 -0.00099 -0.00105 -0.00119 -0.00063 -0.00078 0.00033 -0.00013 -0.00012 -0.00057 0.00000 -0.00017 -0.00001 -0.00018 0.00009 0.00012 0.00010 0.00013 0.00003 -0.00002 0.00017 0.00012 -0.00008 0.00002 -0.00022 -0.00012 -0.00028 -0.00021 0.00019 0.00026 0.00014 0.00003 0.00008 -0.00003 -0.00004 -0.00003 0.00004 0.00005 -0.00012 -0.00008 0.00000 0.00004 -0.00011 -0.00007 0.00006 0.00010 -0.00008 -0.00015 -0.00011 -0.00018 -0.00002 0.00000 0.00002 0.00004 0.00013 0.00015 0.00002 0.00005 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00008 0.00013 0.00005 0.00010 0.00001 -0.00004 0.00008 0.00003 -0.00007 -0.00003 -0.00009 -0.00005 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00003 -0.00003 3.45311 2.70177 2.67336 2.77680 1.87934 2.98543 2.87022 2.91106 2.87393 2.08582 2.08779 2.60462 2.67869 2.67369 2.68416 2.68669 2.75027 2.05430 2.69428 2.67912 2.64701 2.66801 2.06888 2.67086 2.06441 2.66841 2.07081 2.67330 2.07311 2.66727 2.06907 2.67327 2.06675 2.66061 2.06678 2.65851 2.06711 2.67397 2.07072 2.67084 2.07086 2.69156 2.07005 2.06961 2.07051 1.84590 1.87963 1.92110 1.87613 1.86425 1.94130 1.90795 1.95130 1.97492 1.88317 1.85418 1.93627 1.92693 1.88430 2.04082 1.93501 2.30732 2.10007 2.10070 2.08170 2.11686 2.09781 2.06822 1.87360 2.18184 2.22763 1.85597 2.35848 2.06873 1.91428 2.19967 2.16923 2.10668 2.09766 2.07875 2.10571 2.07675 2.10068 2.10694 2.08184 2.09440 2.10919 2.08304 2.09049 2.06642 2.11037 2.10640 2.02715 2.12648 2.12955 2.07274 2.10711 2.10334 2.07400 2.10674 2.10244 2.07744 2.08021 2.12553 2.09962 2.08995 2.09361 2.09538 2.09184 2.09595 2.11954 2.08651 2.07713 2.11530 2.08276 2.08512 2.08701 2.09814 2.09801 3.12908 -0.00404 0.00472 -3.13946 0.84121 -1.27568 2.91076 -0.91250 -3.06157 1.20456 1.16498 -0.98410 -3.00115 -2.95501 1.17910 -0.83796 2.88633 -0.26595 0.78215 -2.37014 -1.35623 1.77466 2.95883 -0.22344 -1.24625 1.85466 0.91106 -2.27122 -1.55184 1.56315 0.56761 -2.60059 2.65585 -0.51235 0.00180 3.12830 -3.12959 -0.00309 3.09827 -0.05807 -0.00308 3.12376 -3.09959 0.05227 0.00175 -3.12958 3.11591 -0.02690 0.00049 3.14086 -3.11511 0.05941 0.00060 -3.10806 0.00115 3.14121 -3.12483 0.01523 -0.00371 3.14041 3.13912 0.00005 -3.14013 -0.00072 -0.00021 3.13920 -3.13830 0.00592 0.00035 -3.13862 0.00047 3.13876 -3.12652 0.01176 0.00214 -3.13776 3.13333 -0.00658 -0.00319 3.13753 3.13963 -0.00283 0.00099 -3.13380 3.10952 -0.02527 -0.00003 3.13991 -3.13945 0.00049 -0.00059 -3.14013 3.13837 -0.00117 -3.14089 0.00357 0.00401 -3.13472 3.13959 -0.00487 -0.00368 3.13504 0.00476 3.13945 -3.13596 -0.00127 -0.00367 -3.13836 3.13111 -0.00358 0.00045 3.13999 -3.13950 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.004743 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895483e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 25 20 6 11 4 29 5 6 7 8 26 27 9 12 13 14 15 10 28 11 16 17 18 30 19 31 21 32 22 33 23 34 24 35 20 36 20 37 25 38 25 39 24 40 41 42 1.8274 1.4297 1.4147 1.4695 0.9945 1.5799 1.5188 1.5404 1.5208 1.1038 1.1048 1.3783 1.4175 1.4148 1.4204 1.4217 1.4554 1.0871 1.4258 1.4177 1.4007 1.4119 1.0948 1.4134 1.0924 1.4121 1.0958 1.4146 1.097 1.4114 1.0949 1.4146 1.0937 1.4079 1.0936 1.4068 1.0938 1.415 1.0958 1.4133 1.0958 1.4243 1.0954 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 4 3 3 3 5 5 6 4 4 4 8 8 26 2 2 4 4 4 12 5 5 14 6 6 10 9 9 11 2 2 10 7 7 18 7 7 19 8 8 21 8 8 22 10 10 23 11 11 24 12 12 20 13 13 20 1 1 18 14 14 25 15 15 25 16 16 24 17 17 23 21 21 22 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 29 5 6 7 6 7 7 8 26 27 26 27 27 4 9 9 12 13 13 14 15 15 10 28 28 11 16 16 10 17 17 18 30 30 19 31 31 21 32 32 22 33 33 23 34 34 24 35 35 20 36 36 20 37 37 18 19 19 25 38 38 25 39 39 24 40 40 23 41 41 22 42 42 105.763 107.7025 110.0783 107.4891 106.8045 111.2373 109.324 111.7922 113.1596 107.9052 106.2418 110.9379 110.4087 107.9426 116.9183 110.8704 132.2088 120.3136 120.3688 119.2772 121.2838 120.1969 118.5024 107.3497 125.0004 127.6439 106.3388 135.1351 118.5261 109.6775 126.0329 124.2895 120.7053 120.182 119.1075 120.6469 118.9852 120.3652 120.7166 119.284 119.9993 120.8455 119.352 119.7759 118.3992 120.9115 120.6891 116.1456 121.8384 122.0158 118.7461 120.7347 120.5189 118.8215 120.712 120.4665 119.0193 119.1782 121.8024 120.3 119.7462 119.9538 120.0575 119.8539 120.0875 121.4409 119.5482 119.0109 121.1987 119.3343 119.4669 119.5774 120.2147 120.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 11 6 6 29 29 29 3 3 3 6 6 6 7 7 7 3 3 5 5 7 7 3 3 5 5 6 6 4 4 26 26 27 27 2 2 4 4 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 6 6 28 28 9 9 16 16 9 9 11 11 2 2 10 10 7 7 30 30 7 7 31 31 8 8 32 32 8 8 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 6 6 11 11 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 24 24 24 4 9 10 17 5 6 7 8 26 27 8 26 27 8 26 27 2 9 2 9 2 9 12 13 12 13 12 13 14 15 14 15 14 15 10 28 10 28 18 30 18 30 19 31 19 31 21 32 21 32 22 33 22 33 11 16 11 16 2 17 2 17 23 34 23 34 24 35 24 35 20 36 20 36 20 37 20 37 25 38 25 38 25 39 25 39 24 40 24 40 23 41 23 41 1 19 1 19 1 18 1 18 22 42 22 42 21 42 21 42 17 41 17 179.2758 -0.2176 0.2674 -179.8868 48.142 -73.1591 166.7247 -52.3562 -175.495 68.9534 66.6782 -56.4606 -172.0122 -169.3803 67.4809 -48.0707 165.4064 -15.2326 44.8345 -135.8046 -77.6941 101.6668 169.5452 -12.7865 -71.3813 106.287 52.2331 -130.0986 -88.865 89.6187 32.5816 -148.9347 152.2051 -29.3112 0.0844 179.2456 -179.3058 -0.1446 177.5179 -3.3177 -0.1758 178.9886 -177.5983 2.988 0.0941 -179.3196 178.5272 -1.5401 0.0185 179.9512 -178.478 3.4024 0.0474 -178.0722 0.0821 179.9902 -179.0501 0.8579 -0.2202 179.9307 179.8536 0.0045 -179.914 -0.0395 -0.0144 179.8601 -179.8045 0.3442 0.0198 -179.8316 0.0333 179.8415 -179.14 0.6682 0.1274 -179.772 179.533 -0.3664 -0.1816 179.7675 179.8861 -0.1648 0.0494 -179.5623 178.1611 -1.4507 -0.0003 179.903 -179.875 0.0283 -0.0344 -179.9164 179.8166 -0.0653 -179.9643 0.1971 0.227 -179.6116 179.8848 -0.2768 -0.2156 179.6228 0.2772 179.8794 -179.6718 -0.0696 -0.2112 -179.8135 179.3996 -0.2026 0.026 179.9077 -179.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.6871999999998 AuxInfo=1/0/N:25,21,22,23,24,14,15,16,17,12,13,18,19,9,5,8,10,7,20,11,6,4,1,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:42ClOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s4;s5;s6;s9;s2s10;s7;s7;s8;s8;s10;s11;s12;s13;s1s18s19;s14;s15;s16;s17s23;s21s22;s5;s5;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.030891 0.000000 6.556508 3.649625 0.000000 6.021723 2.460468 1.438099 0.000000 6.700251 2.847038 2.454076 1.547218 0.000000 6.719845 1.423400 2.373322 1.508557 2.537553 0.000000 4.498380 3.187600 2.354478 1.523563 2.521555 2.496104 0.000000 8.172627 3.413967 2.917491 2.547050 1.502683 3.105989 3.868069 0.000000 7.441877 2.310386 2.928639 2.641988 3.793480 1.362324 3.503448 4.070997 0.000000 8.190609 2.319272 4.309098 3.759397 4.654007 2.260243 4.534798 4.842592 1.450548 0.000000 7.927479 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6.252928 0.000000 2.797301 5.576405 4.111524 3.868620 4.709416 4.873488 2.457258 6.066126 5.646130 6.711744 6.640593 2.828577 1.413401 7.162461 6.507604 7.928517 7.747701 2.459397 0.000000 1.827369 5.498360 4.986777 4.352558 5.068616 5.136456 2.812829 6.547192 6.001286 6.826200 6.527396 2.426419 2.427722 7.496826 7.217191 8.020192 7.445222 1.407875 1.406782 0.000000 10.637083 4.588530 4.884916 4.669850 3.861415 4.523350 6.128397 2.461785 4.953368 5.280310 5.058117 6.740149 7.098179 1.412053 2.820319 6.159878 5.742016 8.117918 8.420750 8.845544 0.000000 10.360813 5.771617 4.306651 4.667805 3.856724 5.179682 6.013782 2.466754 5.680219 6.533440 6.557579 6.988200 6.545771 2.825042 1.414644 7.559669 7.554837 8.246064 7.873733 8.612589 2.444153 0.000000 10.255717 4.172875 6.753007 6.153151 6.884718 4.634404 6.864667 6.933702 3.857806 2.430111 2.769921 6.773558 7.975199 6.204154 8.027062 1.411431 2.473282 7.808791 8.877429 8.784939 6.722451 8.435871 0.000000 9.968403 3.739692 6.945479 6.076181 6.575139 4.615120 6.712225 6.713924 4.246393 2.828826 2.389451 6.389148 7.960845 5.906719 7.952962 2.473447 1.414615 7.400312 8.801136 8.534699 6.539584 8.435882 1.424289 0.000000 11.131607 5.665869 5.039036 5.181686 4.371991 5.316248 6.638303 2.851481 5.690244 6.255526 6.223661 7.457252 7.385302 2.451977 2.449801 7.130667 7.038792 8.797424 8.737598 9.345148 1.414983 1.413323 7.845050 7.805935 0.000000 6.750705 2.565907 3.431158 2.187822 1.103799 2.749934 2.818957 2.175106 4.090575 4.689487 3.933092 2.959076 4.015251 2.732220 3.414922 6.069271 4.805930 4.203372 5.009121 5.061623 4.119931 4.604933 6.666264 6.140595 4.889246 0.000000 6.449217 3.931330 2.776083 2.166308 1.104807 3.471651 2.632640 2.169186 4.698425 5.699634 5.292531 3.366871 3.256566 3.429064 2.689560 7.101375 6.368205 4.401231 4.318183 4.775542 4.603009 4.085570 7.937504 7.627791 4.869896 1.786149 0.000000 7.953073 3.355892 2.769171 3.031291 4.313479 2.190909 3.908974 4.475777 1.087060 2.287429 3.364570 4.725417 4.514345 4.656123 5.074309 3.127268 4.682285 5.866606 5.696759 6.262128 5.381024 5.748220 4.483746 5.109261 5.887309 4.812907 5.075780 0.000000 7.713910 3.913779 0.994489 2.009283 2.564973 2.677025 3.272275 2.454314 3.061834 4.388783 4.755750 4.522697 3.658884 3.370519 2.496928 5.569140 6.099030 5.727950 5.070046 5.928338 4.107545 3.429322 6.743390 6.967933 4.135518 3.564105 2.957845 2.880818 0.000000 4.962939 2.426756 4.159272 2.772807 3.172430 2.837642 2.183642 4.509349 3.977642 4.342602 3.538185 1.094804 3.439286 4.928194 5.696894 5.619589 4.284391 2.167001 3.923268 3.416478 6.326449 6.945301 6.111415 5.555858 7.216426 2.611266 3.594414 4.763996 4.775308 0.000000 4.977139 5.065780 2.281274 2.749097 3.712090 3.949441 2.166359 4.706041 4.569741 5.907432 6.115060 3.429398 1.092442 5.896973 4.853048 7.138161 7.424098 3.922761 2.179956 3.423566 6.966488 6.110214 8.285269 8.410767 7.062277 4.444093 3.389368 4.370511 3.177499 4.336886 0.000000 9.062790 2.661856 4.327253 3.499130 2.767743 3.098122 4.754095 2.177369 3.857915 3.979554 3.303315 5.011467 5.985456 1.095792 3.435839 5.067571 3.934611 6.378279 7.174707 7.318121 2.177599 3.920833 5.487826 5.011593 3.444016 2.537848 3.762118 4.645316 3.938512 4.394218 6.172490 0.000000 8.473701 5.377236 3.064834 3.501890 2.748639 4.584449 4.490613 2.180298 5.367466 6.507108 6.478572 5.582160 4.742811 3.437037 1.097019 7.750911 7.642152 6.662206 5.973403 6.806562 3.916993 2.178540 8.747507 8.702793 3.441800 3.725367 2.467494 5.393224 2.557479 5.820655 4.277571 4.342698 0.000000 10.029457 4.513692 5.792168 5.658342 6.691878 4.267328 6.445373 6.669233 3.012966 2.191692 3.447672 6.756162 7.279053 6.215864 7.484909 1.094894 3.988149 7.815033 8.273760 8.496504 6.655805 7.855319 2.183662 3.465949 7.472709 6.820410 7.660943 3.102466 5.760160 6.405912 7.342123 5.830079 8.078384 0.000000 8.906217 2.818072 6.522049 5.318547 5.433059 4.160437 5.809245 5.779323 4.483481 3.489016 2.185029 5.217745 7.188553 5.049695 7.165898 3.986894 1.093651 6.205084 7.944242 7.499296 5.948085 7.827881 3.473991 2.199455 7.301864 4.705719 6.404466 5.549041 6.614963 4.195914 7.801081 3.990122 7.871212 5.081760 0.000000 2.924212 4.867237 5.860283 4.748428 5.219268 5.095315 3.452740 6.704506 6.055537 6.452709 5.773506 2.183527 3.924029 7.325935 7.707964 7.583569 6.336000 1.093648 3.447425 2.177610 8.735764 9.061694 8.020393 7.470753 9.520638 4.756952 5.206424 6.646001 6.682540 2.503462 5.016385 6.852491 7.563592 8.279175 6.147638 0.000000 2.926008 6.606272 4.729053 4.748088 5.579901 5.801663 3.450918 6.855966 6.471514 7.606315 7.642326 3.922364 2.184791 8.028089 7.124423 8.779294 8.782491 3.447396 1.093822 2.176212 9.228868 8.456704 9.790025 9.794082 9.423231 5.979064 5.082363 6.380068 5.666442 5.017011 2.524290 8.126309 6.467867 9.032992 9.015718 4.345936 0.000000 11.409325 4.934777 5.783198 5.475769 4.737247 5.081979 6.922301 3.450921 5.375517 5.421260 5.149460 7.409056 7.980840 2.174854 3.916073 6.109949 5.599956 8.796653 9.287649 9.625242 1.095766 3.438044 6.480247 6.250682 2.179725 4.826288 5.556397 5.873544 5.029969 6.870694 7.906670 2.503614 5.012695 6.636540 5.780972 9.332857 10.139117 0.000000 10.945867 6.792856 4.898713 5.472083 4.728727 6.095362 6.740019 3.456083 6.531216 7.465536 7.582511 7.805433 7.090531 3.920851 2.178406 8.456496 8.615491 9.004236 8.389631 9.240121 3.439267 1.095840 9.391894 9.464905 2.179729 5.549305 4.780757 6.464500 4.027268 7.860448 6.526535 5.016641 2.505048 8.662413 8.914118 9.867953 8.859652 4.346527 0.000000 11.176568 5.267908 7.713178 7.196345 7.954643 5.679350 7.900455 7.944021 4.797642 3.425727 3.865102 7.815147 8.964264 7.166738 8.988222 2.171863 3.453583 8.804512 9.844688 9.755025 7.566261 9.311460 1.095409 2.177572 8.656083 7.755307 9.009209 5.290261 7.677254 7.168842 9.243809 6.476885 9.726002 2.510476 4.366976 8.988272 10.727378 7.237795 10.237252 0.000000 10.708783 4.661056 8.003778 7.077789 7.478745 5.649083 7.664501 7.603220 5.339320 3.923796 3.389725 7.223095 8.938648 6.709624 8.869008 3.455680 2.172220 8.160467 9.720788 9.354901 7.277916 9.308601 2.182356 1.095183 8.591455 6.950750 8.524467 6.202220 8.017672 6.325066 9.436900 5.759001 9.652196 4.357616 2.531101 8.113938 10.730608 6.873348 10.351396 2.494282 0.000000 12.216822 6.630971 6.012550 6.239215 5.467628 6.299076 7.711096 3.947125 6.544227 7.026882 7.062204 8.541399 8.429427 3.444885 3.443838 7.762738 7.797621 9.887760 9.792085 10.428504 2.182429 2.180848 8.429438 8.446884 1.095649 5.965731 5.945195 6.680729 5.069808 8.282297 8.054749 4.348997 4.347818 8.034801 8.079763 10.607669 10.450122 2.513477 2.513938 9.154663 9.180529 0.000000 0.2441217 0.1352062 0.0966051 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= 275 275 276 276 276 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15149 LenP2D= 47425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.91D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 274 274 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1457.23001940726 -1457.31322846983 -0.083209062571 -1457.53144241249 -0.218213942660 -1456.85014461138 0.681297801112 -1457.54705815358 -0.696913542205 -1457.62362046535 -0.076562311766 -1457.62460845772 -0.000987992366 -1457.62464650475 -0.000038047035 -1457.62466533231 -0.000018827555 -1457.62468006213 -0.000014729821 -1457.62467985688 0.000000205249 -1457.62468050566 -0.000000648782 -1457.62468081136 -0.000000305696 -1457.62468086964 -0.000000058282 -1457.62468087106 -0.000000001416 -1457.62468087120 -0.000000000146 -1457.62468087116 0.000000000046 -1457.62468087 17 1.452415809539e+03 -7.754099611940e+03 2.674610090896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42955033e+00 6.75124448e-02 3.40859053e-03 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045595184 -0.007691007 0.004924913 0.000713534 -0.003482294 -0.002019836 -0.000536379 0.008559465 -0.020634604 -0.002589957 -0.004889647 -0.003347073 -0.008546731 0.004045264 0.019236101 -0.007261301 0.014308296 0.011425730 0.006139151 -0.000513510 0.000963878 -0.009425001 -0.002102572 0.003462997 0.006241475 -0.009278465 -0.002161344 -0.006273120 0.009664648 0.006993621 0.001756759 -0.003625428 0.001317650 0.005560020 -0.002979923 0.006156038 0.002929338 0.007579965 -0.008575041 0.002332781 -0.007831426 0.003799065 -0.003500589 0.003441806 -0.003659963 0.000952302 -0.000987287 -0.010333823 -0.005046987 0.008344821 0.002351901 0.000379381 -0.003605721 0.005059369 -0.001149989 0.003038565 -0.004035833 0.020986049 0.003446620 -0.002001807 0.008244421 -0.006073639 0.003031332 0.002715039 0.010280588 -0.005592960 0.005868715 -0.009874365 0.000133449 0.006954094 -0.011708246 0.005018617 0.009686171 0.003589706 -0.001519420 0.000472229 -0.000024238 -0.005185276 0.001525476 -0.003416239 -0.004386285 -0.002345574 0.004196261 -0.007942978 0.005098324 0.001178299 0.002099851 -0.000284611 -0.000281346 0.000626110 0.000277381 -0.001646963 0.001728806 -0.000350777 -0.000429952 0.001599278 -0.004623633 0.002361624 -0.000376748 0.001191490 -0.001914389 -0.004507701 -0.000804004 0.001037816 0.005728389 -0.001820741 -0.001646401 0.001963474 -0.002683989 0.000908618 -0.001472013 0.003639562 -0.002337847 0.001418313 0.000986786 0.004221691 -0.002059217 0.002100779 -0.003540519 -0.001007351 0.001261348 -0.002257939 0.002481056 0.004825961 0.001935312 -0.000700666 0.045595184 0.007023216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1457.63716235054 -1457.63720010459 -0.000037754047 -1457.63719996865 0.000000135937 -1457.63720025961 -0.000000290964 -1457.63720029923 -0.000000039611 -1457.63720031189 -0.000000012668 -1457.63720031210 -0.000000000201 -1457.63720031205 0.000000000045 -1457.63720031209 -0.000000000041 -1457.63720031 9 1.451270987261e+03 -7.690455425099e+03 2.643430208766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.74383 1.22403 0.97454 1.01047 1.08687 0.92832 1.78255 1.80230 1.80274 0.22889 0.22778 0.22751 0.66605 0.91289 0.92097 0.58163 0.97310 0.97059 1.13237 0.85926 0.94728 0.93170 1.19518 1.08466 1.14059 0.40954 0.28782 0.32817 1.13233 0.85941 0.94205 0.93371 1.11101 1.25916 1.07114 0.32113 0.47201 0.36244 1.17445 0.81366 0.73182 0.65811 0.90352 0.85249 0.75867 0.09427 0.02622 0.00882 1.17427 0.81404 0.72143 0.71858 0.88470 0.89834 0.89401 0.11135 0.22037 0.20260 1.17451 0.81375 0.77192 0.39261 0.86489 0.88880 0.75231 0.12543 -0.08484 -0.06176 1.17439 0.81385 0.75285 0.41859 0.88025 0.82520 0.88130 -0.17156 0.08862 -0.08603 1.17440 0.81394 0.75271 0.41057 0.90179 0.87043 0.80763 -0.16734 -0.09746 0.07865 1.17428 0.81404 0.73963 0.58699 0.83375 0.86186 0.95384 0.19520 0.11849 0.23283 1.17432 0.81397 0.75566 0.38773 0.83889 0.89374 0.89402 0.13484 -0.02638 -0.17405 1.17439 0.81383 0.77012 0.33337 0.81453 0.78375 0.95451 0.15088 0.04904 -0.02021 1.17436 0.81400 0.75155 0.55402 0.92626 0.81408 0.87982 0.06318 0.19818 0.18618 1.17438 0.81401 0.75247 0.56640 0.90792 0.81187 0.89315 0.01334 0.23629 0.22283 1.17440 0.81400 0.75399 0.56044 0.91354 0.88394 0.81215 0.01788 0.21355 0.23634 1.17440 0.81404 0.75038 0.56206 0.93176 0.87136 0.80903 0.15789 0.14321 0.23341 1.17437 0.81407 0.74950 0.56726 0.80444 0.86683 0.94225 0.19705 0.11186 0.19048 1.17433 0.81413 0.74795 0.54954 0.82101 0.87430 0.93858 0.19090 0.08633 0.17325 1.17437 0.81407 0.75139 0.53514 0.91151 0.82387 0.88345 -0.01122 0.20273 0.14388 1.17438 0.81407 0.75188 0.52973 0.93021 0.81416 0.87295 0.06815 0.16405 0.08769 1.17452 0.81397 0.75094 0.65476 0.75056 0.86335 0.91478 -0.04605 0.16892 0.06581 1.17442 0.81413 0.75592 0.52684 0.93184 0.86712 0.80368 0.09776 0.08098 0.17671 1.17442 0.81415 0.75568 0.52436 0.91250 0.88083 0.80904 -0.02945 0.17737 0.21182 1.17441 0.81416 0.75404 0.52656 0.81250 0.88851 0.90364 0.22444 0.16856 -0.02882 1.17442 0.81417 0.75462 0.53099 0.80421 0.87657 0.91956 0.19022 0.11931 0.03471 1.17442 0.81417 0.75543 0.53894 0.93492 0.86436 0.80233 0.11720 0.07223 0.16286 0.51052 0.24007 0.51049 0.25148 0.50893 0.20165 0.47862 0.15760 0.51298 0.22075 0.50997 0.19850 0.51459 0.23045 0.51529 0.22419 0.51504 0.23784 0.51213 0.23501 0.51193 0.23428 0.51184 0.23464 0.51570 0.25473 0.51573 0.25474 0.51554 0.25791 0.51519 0.25490 0.51557 0.25300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.065044 -0.316572 -0.464389 -0.022043 -0.639681 0.362394 0.422543 0.454678 -0.510915 0.307283 0.175783 -0.361613 -0.392678 -0.380219 -0.447536 -0.418112 -0.370314 -0.229183 -0.207267 -0.111552 -0.229392 -0.230729 -0.238003 -0.218788 -0.236874 0.249419 0.238033 0.289423 0.363782 0.266277 0.291531 0.254959 0.260522 0.247117 0.252866 0.253796 0.253521 0.229574 0.229529 0.226545 0.229905 0.231426 0.00000 1.61065988e+00 1.53482932e-01 6.14383232e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0939 0.3901 0.1562 4.1154 -161.6233 -140.6851 -144.5707 -3.4260 -1.1070 -7.5914 -12.6636 8.2746 4.3890 -3.4260 -1.1070 -7.5914 278.6700 -13.5923 0.1500 90.6823 11.7320 -12.8586 42.4884 -26.1807 -20.3418 2.2383 -9447.5533 -4659.7496 -914.1627 164.9616 -6.0949 -63.3660 26.3375 -110.2577 141.5418 -2121.2886 -1575.9917 -921.7186 -33.6697 -84.6398 -32.1099 0 -1457.6372003 3.727E-9 2.986E-5 -9.4150906,6.1519688,3.2631218,-2.5471145,-0.823063,-5.6440005 C01 [X(C22H17Cl1O2)] 1.6106599 0.1534829 0.0614383 @ 0.000005446 -0.000001695 -0.000004102 0.000037352 -0.000040913 0.000032248 -0.000025839 0.000029250 0.000019879 0.000028687 0.000001619 -0.000070425 -0.000058212 -0.000006987 0.000040374 -0.000051335 0.000040519 0.000059663 0.000008337 -0.000021267 0.000051895 -0.000020598 -0.000011135 0.000012804 0.000033921 0.000016579 -0.000019742 -0.000022788 -0.000005046 0.000056842 -0.000006980 0.000024766 -0.000038504 -0.000037048 -0.000005650 0.000021243 -0.000032998 0.000016562 -0.000023658 0.000017192 0.000024261 -0.000014486 0.000032413 -0.000002521 -0.000008708 -0.000004360 0.000014025 -0.000037990 -0.000005233 0.000011057 -0.000013514 0.000120397 0.000036546 -0.000054801 0.000122964 -0.000012639 0.000012077 -0.000152420 -0.000017855 0.000010818 -0.000004398 -0.000000809 0.000008869 -0.000015822 0.000010938 -0.000008149 0.000005281 -0.000006715 0.000003456 0.000007892 -0.000014495 0.000010632 0.000003086 0.000000619 0.000002617 0.000023651 -0.000023866 -0.000029682 0.000009218 0.000002359 -0.000036047 0.000006641 -0.000012912 -0.000020780 0.000029890 -0.000015594 0.000012985 -0.000013641 -0.000011109 0.000001124 -0.000011557 -0.000004190 -0.000007167 -0.000007198 -0.000010561 0.000009998 -0.000019436 0.000003312 -0.000005628 0.000008745 -0.000005279 -0.000003893 -0.000000346 -0.000001195 0.000016057 -0.000009712 -0.000018578 0.000018377 -0.000018833 0.000013228 -0.000017877 0.000002740 -0.000006424 0.000003510 -0.000002966 0.000009575 0.000001409 0.000007415 -0.000004126 -0.000001391 0.000000879 0.000000686 0.000007080 0.000009571 0.000005659 0.000002586 331.6871999999998 AuxInfo=1/0/N:25,21,22,23,24,14,15,16,17,12,13,18,19,9,5,8,10,7,20,11,6,4,1,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:42ClOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s4;s5;s6;s9;s2s10;s7;s7;s8;s8;s10;s11;s12;s13;s1s18s19;s14;s15;s16;s17s23;s21s22;s5;s5;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000198600 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.6871999999998 0 1 AuxInfo=1/0/N:25,21,22,23,24,14,15,16,17,12,13,18,19,9,5,8,10,7,20,11,6,4,1,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:42ClOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s4;s5;s6;s9;s2s10;s7;s7;s8;s8;s10;s11;s12;s13;s1s18s19;s14;s15;s16;s17s23;s21s22;s5;s5;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5384.inp" -scrdir="/scratch/" chk=000198600-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 000198600 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000052 0.092960 0.026656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2138.1170078592 292 680 292 91 91 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.6871999999998 AuxInfo=1/0/N:25,21,22,23,24,14,15,16,17,12,13,18,19,9,5,8,10,7,20,11,6,4,1,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:42ClOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s4;s5;s6;s9;s2s10;s7;s7;s8;s8;s10;s11;s12;s13;s1s18s19;s14;s15;s16;s17s23;s21s22;s5;s5;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183136 0.000000 6.761111 3.721247 0.000000 6.179800 2.513354 1.469509 0.000000 6.829742 2.937633 2.499884 1.579851 0.000000 6.916222 1.429665 2.409954 1.518848 2.557581 0.000000 4.640197 3.223359 2.416860 1.540415 2.545473 2.533168 0.000000 8.321996 3.531782 2.949306 2.588200 1.520832 3.136057 3.909935 0.000000 7.719793 2.312477 2.928654 2.649405 3.803832 1.378271 3.574774 4.060853 0.000000 8.459884 2.322205 4.328495 3.787469 4.695618 2.283435 4.605843 4.874295 1.455375 0.000000 8.133390 1.414704 4.653983 3.692313 4.259303 2.268086 4.405948 4.582914 2.306180 1.425783 0.000000 4.108879 3.133321 3.748107 2.566390 3.205630 3.053416 1.417493 4.662097 4.148735 4.805586 4.271801 0.000000 4.111592 4.586090 2.702795 2.564813 3.528945 3.694142 1.414822 4.782392 4.487665 5.675503 5.687080 2.443876 0.000000 9.276854 3.363610 3.945882 3.436059 2.563966 3.363206 4.825302 1.420395 4.079098 4.498943 4.096437 5.351153 5.888641 0.000000 8.955604 4.851367 3.199399 3.429278 2.551319 4.201367 4.675180 1.421710 4.934061 5.917577 5.844983 5.656542 5.206441 2.442555 0.000000 9.569563 3.646463 5.571828 5.175289 6.087134 3.688655 5.952626 6.135820 2.655717 1.417710 2.444051 6.104039 6.946993 5.601464 7.110268 0.000000 8.926123 2.508943 6.027200 4.980454 5.340284 3.632455 5.581712 5.611539 3.661895 2.499033 1.400728 5.187808 6.907129 4.899823 6.933492 2.893305 0.000000 2.795970 4.450581 4.866851 3.869152 4.469557 4.404312 2.458983 5.969820 5.378974 5.989422 5.469242 1.411894 2.830409 6.723367 6.873889 7.196780 6.252928 0.000000 2.797301 5.576406 4.111524 3.868620 4.709416 4.873489 2.457258 6.066126 5.646130 6.711745 6.640593 2.828577 1.413401 7.162461 6.507604 7.928518 7.747701 2.459397 0.000000 1.827368 5.498360 4.986778 4.352558 5.068616 5.136457 2.812829 6.547193 6.001286 6.826201 6.527396 2.426419 2.427722 7.496826 7.217191 8.020192 7.445222 1.407874 1.406783 0.000000 10.637083 4.588530 4.884916 4.669851 3.861415 4.523350 6.128398 2.461785 4.953368 5.280310 5.058117 6.740149 7.098179 1.412053 2.820320 6.159878 5.742016 8.117918 8.420750 8.845544 0.000000 10.360813 5.771617 4.306651 4.667805 3.856724 5.179682 6.013783 2.466754 5.680219 6.533440 6.557579 6.988201 6.545771 2.825042 1.414645 7.559668 7.554837 8.246064 7.873733 8.612590 2.444154 0.000000 10.255717 4.172875 6.753007 6.153152 6.884718 4.634403 6.864667 6.933702 3.857806 2.430110 2.769921 6.773558 7.975200 6.204155 8.027062 1.411430 2.473281 7.808791 8.877429 8.784939 6.722451 8.435871 0.000000 9.968402 3.739691 6.945479 6.076182 6.575139 4.615120 6.712225 6.713925 4.246393 2.828825 2.389452 6.389148 7.960844 5.906719 7.952962 2.473446 1.414615 7.400312 8.801136 8.534698 6.539585 8.435882 1.424289 0.000000 11.131607 5.665869 5.039036 5.181686 4.371991 5.316248 6.638303 2.851481 5.690244 6.255526 6.223661 7.457251 7.385302 2.451977 2.449801 7.130667 7.038792 8.797424 8.737598 9.345148 1.414983 1.413322 7.845050 7.805935 0.000000 6.750704 2.565907 3.431158 2.187821 1.103798 2.749934 2.818957 2.175106 4.090575 4.689488 3.933092 2.959075 4.015251 2.732220 3.414922 6.069271 4.805931 4.203372 5.009121 5.061623 4.119932 4.604934 6.666264 6.140595 4.889246 0.000000 6.449217 3.931330 2.776084 2.166308 1.104807 3.471651 2.632641 2.169186 4.698425 5.699635 5.292531 3.366871 3.256566 3.429064 2.689560 7.101376 6.368206 4.401231 4.318184 4.775543 4.603009 4.085571 7.937505 7.627791 4.869895 1.786149 0.000000 7.953072 3.355892 2.769171 3.031292 4.313479 2.190909 3.908974 4.475777 1.087060 2.287429 3.364571 4.725417 4.514344 4.656124 5.074309 3.127269 4.682286 5.866605 5.696758 6.262128 5.381025 5.748220 4.483746 5.109261 5.887309 4.812906 5.075780 0.000000 7.713910 3.913779 0.994489 2.009283 2.564973 2.677025 3.272275 2.454313 3.061834 4.388784 4.755750 4.522697 3.658884 3.370519 2.496927 5.569141 6.099030 5.727950 5.070046 5.928338 4.107544 3.429322 6.743389 6.967933 4.135517 3.564104 2.957845 2.880819 0.000000 4.962939 2.426756 4.159272 2.772807 3.172430 2.837642 2.183642 4.509349 3.977642 4.342602 3.538185 1.094804 3.439287 4.928193 5.696893 5.619589 4.284390 2.167002 3.923268 3.416479 6.326449 6.945301 6.111415 5.555858 7.216426 2.611266 3.594414 4.763995 4.775308 0.000000 4.977138 5.065781 2.281273 2.749097 3.712089 3.949441 2.166358 4.706040 4.569741 5.907432 6.115060 3.429397 1.092442 5.896972 4.853047 7.138161 7.424098 3.922760 2.179956 3.423566 6.966489 6.110214 8.285269 8.410766 7.062276 4.444093 3.389368 4.370511 3.177500 4.336886 0.000000 9.062789 2.661855 4.327253 3.499129 2.767743 3.098122 4.754095 2.177369 3.857915 3.979554 3.303315 5.011466 5.985455 1.095793 3.435839 5.067570 3.934611 6.378279 7.174707 7.318121 2.177600 3.920833 5.487826 5.011593 3.444016 2.537848 3.762118 4.645315 3.938511 4.394217 6.172489 0.000000 8.473700 5.377236 3.064834 3.501890 2.748639 4.584449 4.490613 2.180298 5.367466 6.507109 6.478571 5.582160 4.742811 3.437036 1.097019 7.750911 7.642152 6.662206 5.973403 6.806562 3.916993 2.178540 8.747507 8.702793 3.441800 3.725367 2.467494 5.393224 2.557479 5.820655 4.277572 4.342698 0.000000 10.029457 4.513692 5.792169 5.658342 6.691878 4.267327 6.445373 6.669232 3.012966 2.191691 3.447673 6.756163 7.279053 6.215864 7.484908 1.094894 3.988149 7.815033 8.273760 8.496504 6.655804 7.855318 2.183662 3.465949 7.472709 6.820410 7.660943 3.102466 5.760159 6.405912 7.342123 5.830078 8.078383 0.000000 8.906217 2.818071 6.522049 5.318547 5.433059 4.160436 5.809246 5.779323 4.483481 3.489016 2.185029 5.217744 7.188553 5.049695 7.165897 3.986894 1.093651 6.205084 7.944242 7.499295 5.948085 7.827881 3.473991 2.199455 7.301863 4.705719 6.404466 5.549040 6.614962 4.195913 7.801080 3.990121 7.871212 5.081760 0.000000 2.924211 4.867238 5.860283 4.748427 5.219268 5.095316 3.452740 6.704507 6.055537 6.452710 5.773507 2.183527 3.924029 7.325936 7.707964 7.583570 6.336001 1.093649 3.447425 2.177609 8.735764 9.061695 8.020393 7.470754 9.520638 4.756952 5.206424 6.646001 6.682540 2.503463 5.016384 6.852491 7.563592 8.279176 6.147638 0.000000 2.926008 6.606273 4.729053 4.748089 5.579901 5.801664 3.450918 6.855966 6.471514 7.606316 7.642326 3.922365 2.184792 8.028089 7.124423 8.779295 8.782492 3.447396 1.093822 2.176213 9.228869 8.456704 9.790025 9.794082 9.423231 5.979064 5.082364 6.380068 5.666442 5.017012 2.524290 8.126309 6.467867 9.032992 9.015718 4.345935 0.000000 11.409325 4.934777 5.783198 5.475769 4.737247 5.081979 6.922301 3.450921 5.375518 5.421260 5.149460 7.409056 7.980840 2.174854 3.916073 6.109949 5.599957 8.796653 9.287650 9.625242 1.095765 3.438044 6.480247 6.250682 2.179725 4.826288 5.556398 5.873544 5.029969 6.870693 7.906670 2.503615 5.012695 6.636540 5.780971 9.332857 10.139118 0.000000 10.945867 6.792857 4.898713 5.472083 4.728728 6.095363 6.740019 3.456083 6.531216 7.465536 7.582511 7.805433 7.090531 3.920851 2.178406 8.456496 8.615492 9.004235 8.389631 9.240122 3.439268 1.095840 9.391895 9.464905 2.179729 5.549305 4.780757 6.464500 4.027268 7.860448 6.526535 5.016641 2.505048 8.662413 8.914118 9.867954 8.859653 4.346527 0.000000 11.176568 5.267907 7.713179 7.196345 7.954643 5.679350 7.900455 7.944021 4.797642 3.425726 3.865102 7.815147 8.964264 7.166739 8.988222 2.171863 3.453583 8.804512 9.844688 9.755025 7.566261 9.311460 1.095409 2.177571 8.656083 7.755306 9.009209 5.290261 7.677254 7.168841 9.243809 6.476885 9.726002 2.510476 4.366975 8.988272 10.727379 7.237795 10.237253 0.000000 10.708783 4.661056 8.003779 7.077790 7.478746 5.649083 7.664502 7.603220 5.339321 3.923796 3.389726 7.223095 8.938649 6.709625 8.869009 3.455681 2.172220 8.160468 9.720789 9.354901 7.277916 9.308601 2.182356 1.095183 8.591456 6.950750 8.524468 6.202221 8.017673 6.325066 9.436901 5.759001 9.652196 4.357617 2.531101 8.113939 10.730609 6.873348 10.351397 2.494282 0.000000 12.216822 6.630971 6.012550 6.239215 5.467628 6.299076 7.711096 3.947125 6.544227 7.026882 7.062204 8.541398 8.429427 3.444885 3.443839 7.762738 7.797622 9.887760 9.792085 10.428505 2.182429 2.180848 8.429438 8.446884 1.095649 5.965731 5.945194 6.680729 5.069808 8.282297 8.054749 4.348997 4.347818 8.034800 8.079763 10.607669 10.450122 2.513478 2.513938 9.154664 9.180530 0.000000 C22H17ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.6871999999998 AuxInfo=1/0/N:25,21,22,23,24,14,15,16,17,12,13,18,19,9,5,8,10,7,20,11,6,4,1,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:42ClOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s4;s5;s6;s9;s2s10;s7;s7;s8;s8;s10;s11;s12;s13;s1s18s19;s14;s15;s16;s17s23;s21s22;s5;s5;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441217 0.1352062 0.0966051 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= 17766 NPrTT= 90675 LenC2= 15149 LenP2D= 47425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.91D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 274 274 274 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1457.27237131765 -1457.33685697963 -0.064485661977 -1457.54128708478 -0.204430105146 -1456.80815466983 0.733132414951 -1457.55268760849 -0.744532938668 -1457.63636702182 -0.083679413327 -1457.63733063040 -0.000963608577 -1457.63738111371 -0.000050483311 -1457.63740219320 -0.000021079491 -1457.63722996255 0.000172230649 -1457.63722954317 0.000000419384 -1457.63723042640 -0.000000883228 -1457.63723070698 -0.000000280586 -1457.63723077251 -0.000000065525 -1457.63723077504 -0.000000002529 -1457.63723077542 -0.000000000382 -1457.63723077529 0.000000000126 -1457.63723077542 -0.000000000128 -1457.63723078 18 1.451270860901e+03 -7.690455097972e+03 2.643429998436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589312. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.52D+02 9.40D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.06D+02 1.96D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 6.14D-01 9.29D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 6.50D-04 3.37D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 100 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.68D-07 3.11D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.18D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.36D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 624 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.618 22.516 254.555 2.867 -34.610 183.759 530.296 69.729 456.711 11.661 -102.926 404.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5534.100S Fri Nov 3 11:44:58 2017 -100.69844 -18.83264 -18.77454 -9.99310 -9.96979 -9.96666 -9.96504 -9.92583 -9.92541 -9.92388 -9.91979 -9.91914 -9.91820 -9.91635 -9.91609 -9.91573 -9.91521 -9.91515 -9.91506 -9.91464 -9.91431 -9.91282 -9.91205 -9.91189 -9.91188 -9.17747 -7.00316 -6.98955 -6.98921 -1.01848 -0.94943 -0.80750 -0.78843 -0.78592 -0.76579 -0.73938 -0.72543 -0.69712 -0.68748 -0.68299 -0.68271 -0.66798 -0.64281 -0.59991 -0.57190 -0.55917 -0.55438 -0.55032 -0.53672 -0.53395 -0.51801 -0.47715 -0.47125 -0.46497 -0.45784 -0.44566 -0.42847 -0.41964 -0.41892 -0.41243 -0.41146 -0.40253 -0.40151 -0.38925 -0.38775 -0.38385 -0.37986 -0.37463 -0.36626 -0.34833 -0.34568 -0.34478 -0.33159 -0.32717 -0.32629 -0.32013 -0.31603 -0.30737 -0.30556 -0.30185 -0.29424 -0.28348 -0.26848 -0.26445 -0.24706 -0.23646 -0.23541 -0.23097 -0.22198 -0.21556 -0.20307 -0.06374 -0.05281 -0.04928 -0.04667 -0.03982 -0.03343 -0.01065 0.00315 0.04353 0.05948 0.07432 0.08596 0.09125 0.09313 0.09814 0.10343 0.11276 0.11620 0.12248 0.12558 0.12960 0.13136 0.13687 0.14063 0.14197 0.14666 0.14814 0.15197 0.16216 0.16372 0.16823 0.17620 0.18206 0.18646 0.19531 0.20180 0.21249 0.21578 0.22238 0.22738 0.23654 0.24218 0.24647 0.25794 0.26065 0.26476 0.26756 0.27748 0.28170 0.28675 0.29321 0.30016 0.30590 0.30679 0.31243 0.31533 0.32424 0.33496 0.33825 0.34100 0.34782 0.35031 0.35086 0.35553 0.35623 0.35811 0.36016 0.36307 0.36409 0.36760 0.37566 0.38090 0.38472 0.38894 0.39678 0.40002 0.40289 0.40440 0.41251 0.41689 0.41799 0.41943 0.42462 0.42850 0.43512 0.44231 0.44785 0.45750 0.46386 0.46480 0.46616 0.47935 0.49371 0.49748 0.51009 0.51624 0.52337 0.53549 0.55879 0.56787 0.57032 0.57968 0.58801 0.59803 0.60668 0.60784 0.61580 0.61902 0.62197 0.63492 0.64061 0.64787 0.65630 0.66166 0.67037 0.69518 0.69752 0.70265 0.71139 0.71718 0.73700 0.74513 0.75186 0.75578 0.77925 0.79881 0.83387 0.84841 0.85879 0.87484 0.89961 0.90074 0.90747 0.91069 0.91125 0.92932 0.94317 0.96616 0.97557 0.97772 0.98449 1.00069 1.00522 1.02858 1.03630 1.04039 1.05449 1.05967 1.08846 1.11209 1.12018 1.13097 1.15856 1.15953 1.17404 1.18810 1.19855 1.22555 1.24039 1.26757 1.28333 1.28641 1.34772 1.35594 1.37632 1.40381 1.41211 1.44958 1.49127 1.51487 1.80055 1.82296 5.87958 5.91092 5.91517 8.80939 22.26625 22.33186 22.35907 22.48140 22.51541 22.52886 22.54731 22.55375 22.56376 22.56971 22.62104 22.62429 22.65029 22.66395 22.66777 22.68163 22.69962 22.70877 22.73672 22.77120 22.77477 22.78502 41.56137 41.56442 217.71059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.065042 -0.316601 -0.464379 -0.022562 -0.639288 0.362565 0.422651 0.454770 -0.510982 0.307267 0.175755 -0.361713 -0.392546 -0.380269 -0.447683 -0.418096 -0.370239 -0.229174 -0.207237 -0.111547 -0.229364 -0.230649 -0.238043 -0.218744 -0.236922 0.249328 0.238002 0.289448 0.363783 0.266260 0.291499 0.254924 0.260537 0.247128 0.252878 0.253787 0.253524 0.229562 0.229503 0.226573 0.229898 0.231437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C C C C C C C C C C -0.065042 -0.316601 -0.100596 -0.022562 -0.151957 0.362565 0.422651 0.454770 -0.221534 0.307267 0.175755 -0.095453 -0.101048 -0.125345 -0.187146 -0.170968 -0.117360 0.024613 0.046287 -0.111547 0.000198 -0.001146 -0.011470 0.011154 -0.005485 0.00000 1.60451427e+00 -2.13152569e-01 -4.07664845e-02 3.15617703e+02 2.25155626e+01 2.54555245e+02 2.86651727e+00 -3.46097755e+01 1.83759051e+02 -5.2256 -3.1903 -0.0018 -0.0010 -0.0007 5.8802 22.8371 26.3549 32.8388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6719 26.2656 32.8311 40.6883 51.7607 55.6645 93.3334 117.5011 141.6008 153.4000 189.2380 215.7211 250.3314 258.7604 291.6287 307.9644 313.0004 327.4755 371.1073 387.6106 400.9954 409.0859 415.2549 427.8526 452.1843 471.2381 493.5448 524.8211 560.3191 564.0493 571.0809 603.8652 612.0415 617.4373 625.6378 657.1548 695.9812 708.5651 719.4604 748.1692 754.2807 755.6135 777.9284 796.9574 829.5622 837.3632 844.1723 850.3788 860.0226 866.7508 868.7057 902.2040 908.1951 930.8759 938.6397 959.2740 973.6665 978.8421 981.6091 986.2798 989.9788 998.5181 1001.2028 1007.5935 1027.4134 1031.4916 1072.8545 1080.4093 1096.4150 1112.1970 1124.4461 1152.4743 1155.8081 1161.4552 1173.4528 1187.1195 1189.0700 1199.8894 1211.6096 1247.0801 1257.7397 1286.8190 1294.3813 1306.3929 1330.2892 1333.3481 1372.6216 1382.1304 1390.3936 1412.0693 1439.9049 1440.1284 1456.9853 1464.2307 1475.0543 1482.4273 1581.3875 1586.3473 1589.2573 1597.4163 1599.0425 1611.5855 1624.4209 3019.3079 3082.4692 3119.8138 3128.0429 3133.9945 3139.9295 3147.6026 3148.8650 3150.1023 3161.5950 3162.4656 3165.5796 3172.5355 3174.4496 3186.7797 3238.7605 3494.3623 5.2216 5.7730 4.2883 5.4260 4.3227 5.1371 6.3853 4.9253 7.2289 6.8229 7.4463 6.0690 4.3234 5.5516 7.1758 5.7363 5.3048 5.4968 2.0061 1.7990 3.4713 2.9295 2.0015 2.9602 4.2831 4.1440 3.9582 4.4422 6.1556 4.8736 3.7055 6.0432 4.9647 6.2258 7.0818 5.0182 5.8786 1.9007 3.3672 3.9866 1.3981 2.0155 3.3842 3.8819 1.7498 1.4467 1.3236 2.4399 1.2465 2.9082 1.6934 4.9945 2.8204 1.6290 1.3895 1.3799 2.0669 1.3075 1.4071 1.6037 5.7090 1.3223 4.3940 2.0889 2.2617 4.3167 2.7209 1.7563 2.1462 1.3655 1.6192 1.9214 1.8895 1.1637 1.0553 1.1786 1.1370 1.7455 2.5776 2.2253 2.1973 1.4301 1.2803 1.9545 1.2851 1.6899 6.0168 7.3462 3.3292 4.6938 2.1635 2.9703 1.1204 2.9387 2.3421 2.2671 7.8244 7.8409 5.9726 6.7093 6.5925 6.0654 7.9541 1.0599 1.1034 1.0867 1.0866 1.0856 1.0918 1.0905 1.0887 1.0961 1.0960 1.0897 1.1015 1.0961 1.0995 1.0954 1.0983 1.0654 0.0016 0.0023 0.0027 0.0053 0.0068 0.0094 0.0328 0.0401 0.0854 0.0946 0.1571 0.1664 0.1596 0.2190 0.3596 0.3205 0.3062 0.3473 0.1628 0.1592 0.3289 0.2889 0.2033 0.3193 0.5160 0.5422 0.5681 0.7209 1.1387 0.9136 0.7120 1.2984 1.0957 1.3984 1.6332 1.2768 1.6777 0.5622 1.0269 1.3148 0.4686 0.6780 1.2067 1.4526 0.7095 0.5977 0.5557 1.0396 0.5432 1.2873 0.7529 2.3952 1.3706 0.8317 0.7213 0.7481 1.1545 0.7381 0.7988 0.9191 3.2966 0.7768 2.5951 1.2495 1.4066 2.7060 1.8452 1.2079 1.5201 0.9952 1.2062 1.5036 1.4872 0.9249 0.8562 0.9786 0.9472 1.4806 2.2294 2.0390 2.0479 1.3953 1.2639 1.9653 1.3399 1.7701 6.6791 8.2683 3.7920 5.5143 2.6429 3.6295 1.4013 3.7121 3.0024 2.9354 11.5287 11.6256 8.8879 10.0870 9.9317 9.2815 12.3663 5.6926 6.1772 6.2317 6.2642 6.2824 6.3421 6.3654 6.3603 6.4084 6.4546 6.4213 6.5036 6.5002 6.5281 6.5545 6.7879 7.6651 0.0652 0.0538 0.4570 0.0151 0.3068 0.0350 0.8503 0.5812 0.1544 1.4058 0.5691 0.2043 5.8835 0.9072 3.5849 1.4647 2.4121 0.1586 10.8229 81.4779 21.9578 0.9059 81.2263 27.9747 11.3060 7.2928 10.4168 7.2979 2.2819 24.9562 2.5535 2.0647 8.0409 0.3551 0.4862 30.1290 6.5012 47.9706 26.8331 7.1417 80.1565 9.5901 10.4228 7.1034 67.4323 11.1048 23.8528 8.6616 0.9276 5.1105 17.1491 3.0735 25.9393 4.9843 5.1780 3.7216 17.1402 0.0116 1.0981 11.3365 0.7412 0.5956 53.9310 6.8549 10.4757 20.8556 32.1399 23.0500 4.9711 3.1961 25.6012 24.9556 35.0440 1.6853 0.1109 7.9738 2.2329 1.6509 0.2794 37.6730 1.8272 9.0217 0.7813 13.7104 2.5381 52.4689 13.4900 0.5226 12.2882 5.4606 9.3198 30.6263 8.5004 10.7282 105.0617 21.1824 6.2987 4.4664 0.9350 2.1221 5.2360 5.7985 1.5922 19.3692 7.6715 4.8761 0.1002 1.5590 12.3124 10.1417 1.2833 30.9308 23.2389 2.3999 23.1309 2.7820 15.7125 2.7180 1.7545 42.6801 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.05 -0.05 -0.02 -0.01 0.02 -0.06 0.02 0.04 -0.05 0.01 0.04 -0.05 0.00 0.04 -0.03 0.00 0.03 -0.05 0.01 0.03 -0.02 0.05 0.01 0.01 -0.02 0.02 0.06 -0.06 0.01 0.04 -0.05 0.01 -0.04 0.04 0.05 -0.06 -0.04 -0.02 -0.08 0.05 -0.13 0.06 0.12 0.12 0.12 -0.10 0.00 0.08 -0.08 0.01 -0.04 0.02 0.03 -0.06 -0.05 -0.04 -0.05 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