Gaussian 09 GINC-KIMIK2068 CBGUSER 000262113 EM64L-G09RevD.01 7-Mar-2018 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 255.59299999999985 0 1 AuxInfo=1/0/N:17,15,12,10,11,8,9,18,16,13,14,7,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:10.3,11.3,16.1,17.1/rA:39ClOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s2s3s7;s4s5s6;s2;s6;s15;s1s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7612.inp" -scrdir="/scratch/" chk=000262113.chk nprocshared=4 mem=3GB #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 000262113 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 13 14 7 14 29 14 16 30 8 9 13 10 19 20 11 21 22 12 23 24 12 25 26 27 28 17 31 32 18 33 34 35 36 37 38 39 1.7927 1.3812 1.4632 1.2035 1.2227 1.4987 1.4149 1.0295 1.4259 1.4826 1.0236 1.5453 1.5423 1.5529 1.5324 1.1059 1.1136 1.5328 1.115 1.1062 1.5347 1.1078 1.1067 1.5336 1.1062 1.1113 1.1058 1.1078 1.5139 1.1049 1.1048 1.5268 1.1154 1.1211 1.1007 1.0975 1.0965 1.1085 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 14 14 14 16 5 5 5 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 2 2 3 4 4 5 2 2 2 17 17 31 6 6 6 18 18 33 15 15 15 35 35 36 1 1 1 16 16 38 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 14 29 29 16 30 30 8 9 13 9 13 13 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 7 7 5 6 6 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 118.4178 120.2655 114.1599 117.829 116.4171 118.4441 113.633 111.5739 109.8406 105.7226 111.5919 108.2889 109.6302 111.5749 110.4868 108.1892 110.6066 109.4585 106.3532 111.7332 108.5454 110.2948 109.5952 110.3622 106.1354 111.1509 110.2406 109.4994 109.8188 109.9955 106.0065 111.5232 109.4097 109.7139 110.0814 110.0052 105.9532 111.0488 109.964 109.7826 109.9431 109.8066 106.1788 121.5178 108.5947 129.8833 124.0242 121.6528 114.3162 109.6852 100.9496 108.4319 113.3368 112.6779 111.0264 113.1682 107.3285 108.8742 110.9279 109.2151 107.1261 111.1496 111.6321 111.4808 107.1578 107.407 107.792 109.1592 107.7264 107.7814 112.0791 111.7655 108.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 14 14 14 29 29 29 7 7 29 29 16 16 30 30 14 14 14 30 30 30 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 5 5 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 7 7 7 7 7 7 14 14 14 14 14 14 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 7 17 31 32 8 9 13 8 9 13 4 6 4 6 4 5 4 5 18 33 34 18 33 34 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 2 3 2 3 2 3 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 35 36 37 35 36 37 35 36 37 1 38 39 1 38 39 1 38 39 -0.9531 178.3686 -78.3187 161.8308 45.107 -62.148 62.1402 -179.6561 86.5193 -149.1925 -30.9889 -11.4564 167.6058 -159.0101 20.0521 -14.0969 166.8162 -155.1902 25.7229 -81.5895 155.6913 40.0539 61.3404 -61.3788 -177.0162 176.7561 -59.7563 56.2927 53.4576 176.9451 -67.0059 -67.2945 56.1931 172.2421 -177.1888 -56.2223 59.6644 -52.9111 68.0555 -176.0578 67.0542 -171.9793 -56.0926 44.7932 -135.9603 -74.9 104.3464 163.1372 -17.6164 -55.3218 66.692 -177.0542 -178.7414 -56.7276 59.5262 64.3949 -173.5914 -57.3375 54.4059 176.431 -67.732 -65.9484 56.0766 171.9136 177.5144 -60.4606 55.3765 56.5771 178.4904 -65.0415 -65.6815 56.2319 172.7 178.0199 -60.0667 56.4014 -56.1465 -178.072 65.4581 -177.7831 60.2914 -56.1785 65.8235 -56.102 -172.5719 68.5884 -50.9954 -171.6135 -179.4455 60.9706 -59.6474 -52.3042 -171.8881 67.4939 -63.6133 55.6463 177.2541 57.0848 176.3443 -62.0478 174.935 -65.8055 55.8024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59093 LenC2= 10558 LenP2D= 33475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.69D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00226 0.00404 0.00505 0.00528 0.00564 0.00625 0.00636 0.00767 0.00866 0.01018 0.01414 0.01736 0.01884 0.02013 0.02269 0.03711 0.03757 0.04116 0.04179 0.04469 0.04742 0.04772 0.04858 0.05066 0.05210 0.05372 0.05469 0.05508 0.05558 0.05639 0.05677 0.05805 0.05838 0.05892 0.06401 0.06810 0.07999 0.08015 0.08058 0.08159 0.08443 0.08565 0.08628 0.09489 0.09702 0.11671 0.12025 0.12218 0.12786 0.13762 0.14496 0.15439 0.15878 0.15949 0.16020 0.16064 0.16084 0.16111 0.16672 0.17109 0.20716 0.21179 0.21687 0.22213 0.22558 0.22642 0.23420 0.24883 0.25518 0.25863 0.26156 0.27345 0.27662 0.27953 0.28123 0.28801 0.29050 0.29711 0.30237 0.30950 0.31748 0.32002 0.32281 0.32336 0.32638 0.32765 0.32843 0.32931 0.32968 0.32998 0.33025 0.33029 0.33051 0.33100 0.33152 0.33196 0.33634 0.33998 0.34128 0.34520 0.35247 0.36428 0.40635 0.41541 0.42979 0.43743 0.47584 0.49191 0.84602 0.98995 RFO step: Lambda=-1.91903508D-08. 1 2 0.00086515 0.00000051 0.00000031 0.00000004 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 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 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 3.60303 2.65860 2.83043 2.36357 2.41215 2.80574 2.62181 1.93254 2.65223 2.75928 1.93018 2.97050 2.96681 2.91223 2.91999 2.09277 2.08920 2.92132 2.08875 2.09222 2.92232 2.09020 2.09320 2.92217 2.09328 2.08905 2.09191 2.09653 2.89168 2.08214 2.08560 2.88841 2.09192 2.09313 2.08395 2.08553 2.08960 2.07745 2.07933 2.03869 2.17531 2.00928 2.09774 2.11092 2.11430 2.05322 1.92361 1.92510 1.88447 1.92453 1.89699 1.90842 1.99184 1.90202 1.83932 1.93832 1.90959 1.87700 1.99555 1.83867 1.90147 1.90817 1.93602 1.87822 1.94050 1.92544 1.89366 1.90799 1.92339 1.87161 1.94377 1.89206 1.92373 1.92231 1.90810 1.87250 1.93452 1.91975 1.90836 1.91888 1.91053 1.87066 2.12879 1.96663 2.18775 2.17457 2.12018 1.98844 1.92891 1.80962 1.88675 1.96091 1.94613 1.92560 1.97624 1.93566 1.85364 1.91295 1.89521 1.88687 1.93369 1.93875 1.91294 1.90202 1.88683 1.88829 1.91948 1.83364 1.83011 1.96395 1.96052 1.94675 -0.02498 3.11153 -1.53131 2.64702 0.60298 -1.07257 1.05658 3.14094 2.02443 -2.12961 -0.04524 -0.00396 3.13542 -3.09884 0.04053 -0.02684 3.11689 -3.06137 0.08236 -1.97643 2.14784 0.10184 1.06173 -1.09718 3.14000 2.97574 -1.12975 0.88028 0.84625 3.02395 -1.24921 -1.24547 0.93224 2.94226 -2.96760 -0.87221 1.13865 -0.83899 1.25640 -3.01593 1.24580 -2.94199 -0.93113 0.05593 -3.09096 -2.03065 1.10565 2.15082 -0.99606 -0.94366 1.17618 -3.06152 -3.10190 -0.98207 1.06342 1.11193 -3.05142 -1.00593 0.92942 3.04694 -1.19158 -1.12671 0.99082 3.03548 3.08792 -1.07774 0.96692 0.99735 3.12307 -1.11037 -1.13265 0.99307 3.04281 3.09772 -1.05974 0.99000 -0.98991 -3.11614 1.11653 -3.08970 1.06725 -0.98326 1.14016 -0.98607 -3.03659 1.13517 -0.98154 -3.06726 -3.13606 1.03042 -1.05530 -0.96392 -3.08063 1.11683 -1.10685 0.93080 -3.13801 1.06447 3.10212 -0.96669 3.12217 -1.12336 1.09101 -0.00002 0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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0.00019 0.00019 0.00019 0.00022 0.00009 0.00009 0.00006 0.00012 0.00012 0.00008 0.00010 0.00009 0.00006 -0.00023 -0.00024 -0.00026 -0.00019 -0.00020 -0.00022 -0.00020 -0.00021 -0.00023 0.00023 0.00023 0.00024 0.00025 0.00025 0.00025 0.00022 0.00022 0.00023 -0.00004 0.00008 -0.00006 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00015 -0.00006 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00007 -0.00002 0.00000 0.00006 -0.00002 0.00003 0.00007 -0.00006 -0.00020 0.00018 -0.00005 0.00001 -0.00007 0.00001 0.00005 0.00004 0.00012 -0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00005 0.00004 0.00001 0.00004 -0.00002 -0.00002 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-0.00044 0.00021 0.00022 0.00020 0.00027 0.00027 0.00025 0.00027 0.00027 0.00025 3.60299 2.65869 2.83037 2.36361 2.41213 2.80571 2.62180 1.93253 2.65223 2.75926 1.93018 2.97065 2.96675 2.91219 2.91996 2.09278 2.08920 2.92132 2.08875 2.09222 2.92233 2.09021 2.09320 2.92218 2.09328 2.08902 2.09191 2.09652 2.89170 2.08215 2.08560 2.88838 2.09192 2.09315 2.08397 2.08552 2.08960 2.07744 2.07933 2.03868 2.17533 2.00930 2.09768 2.11090 2.11431 2.05328 1.92359 1.92513 1.88454 1.92447 1.89680 1.90860 1.99180 1.90203 1.83926 1.93834 1.90964 1.87704 1.99566 1.83864 1.90144 1.90816 1.93601 1.87818 1.94050 1.92545 1.89368 1.90798 1.92337 1.87161 1.94377 1.89203 1.92374 1.92229 1.90810 1.87254 1.93450 1.91973 1.90835 1.91891 1.91051 1.87069 2.12874 1.96667 2.18776 2.17461 2.12016 1.98842 1.92881 1.80971 1.88679 1.96094 1.94611 1.92557 1.97620 1.93575 1.85361 1.91291 1.89522 1.88688 1.93363 1.93877 1.91295 1.90202 1.88682 1.88835 1.91951 1.83365 1.83012 1.96392 1.96050 1.94677 -0.02488 3.11139 -1.53225 2.64604 0.60198 -1.07270 1.05638 3.14102 2.02368 -2.13042 -0.04578 -0.00417 3.13525 -3.09840 0.04101 -0.02667 3.11703 -3.06180 0.08189 -1.97793 2.14635 0.10032 1.06081 -1.09808 3.13906 2.97575 -1.12975 0.88030 0.84627 3.02397 -1.24917 -1.24550 0.93219 2.94224 -2.96747 -0.87204 1.13873 -0.83890 1.25652 -3.01589 1.24573 -2.94204 -0.93126 0.05702 -3.09011 -2.02946 1.10659 2.15209 -0.99503 -0.94381 1.17600 -3.06168 -3.10205 -0.98223 1.06327 1.11169 -3.05167 -1.00617 0.92929 3.04678 -1.19172 -1.12686 0.99063 3.03532 3.08783 -1.07787 0.96682 0.99746 3.12320 -1.11023 -1.13254 0.99320 3.04296 3.09786 -1.05959 0.99017 -0.98982 -3.11604 1.11658 -3.08956 1.06741 -0.98316 1.14027 -0.98595 -3.03652 1.13475 -0.98192 -3.06773 -3.13641 1.03011 -1.05570 -0.96431 -3.08098 1.11640 -1.10664 0.93102 -3.13781 1.06474 3.10239 -0.96644 3.12244 -1.12309 1.09126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.004656 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.225408e-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 R37 R38 R39 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 13 14 7 14 29 14 16 30 8 9 13 10 19 20 11 21 22 12 23 24 12 25 26 27 28 17 31 32 18 33 34 35 36 37 38 39 1.9066 1.4069 1.4978 1.2507 1.2765 1.4847 1.3874 1.0227 1.4035 1.4601 1.0214 1.5719 1.57 1.5411 1.5452 1.1074 1.1056 1.5459 1.1053 1.1072 1.5464 1.1061 1.1077 1.5463 1.1077 1.1055 1.107 1.1094 1.5302 1.1018 1.1036 1.5285 1.107 1.1076 1.1028 1.1036 1.1058 1.0993 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 14 14 14 16 5 5 5 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 2 2 3 4 4 5 2 2 2 17 17 31 6 6 6 18 18 33 15 15 15 35 35 36 1 1 1 16 16 38 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 14 29 29 16 30 30 8 9 13 9 13 13 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 7 7 5 6 6 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 116.8083 124.636 115.123 120.1918 120.9467 121.1406 117.6406 110.2147 110.2999 107.9722 110.2673 108.6895 109.3444 114.1241 108.9776 105.3854 111.0578 109.4115 107.5441 114.3363 105.348 108.9463 109.3299 110.9257 107.6143 111.1826 110.3198 108.4985 109.32 110.2019 107.2353 111.37 108.407 110.2219 110.1402 109.3261 107.2864 110.84 109.9936 109.3408 109.9435 109.4651 107.1811 121.9707 112.6796 125.349 124.5937 121.4771 113.929 110.5184 103.6836 108.1031 112.3516 111.5053 110.3288 113.2301 110.9053 106.2056 109.604 108.5874 108.1095 110.7925 111.0821 109.6033 108.978 108.1074 108.1913 109.9781 105.0601 104.8576 112.5262 112.3298 111.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 14 14 14 29 29 29 7 7 29 29 16 16 30 30 14 14 14 30 30 30 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 5 5 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 6 6 6 33 33 33 34 34 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 7 7 7 7 7 7 14 14 14 14 14 14 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 7 17 31 32 8 9 13 8 9 13 4 6 4 6 4 5 4 5 18 33 34 18 33 34 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 2 3 2 3 2 3 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 35 36 37 35 36 37 35 36 37 1 38 39 1 38 39 1 38 -1.431 178.2775 -87.7378 151.6629 34.5484 -61.4539 60.5373 179.9629 115.9911 -122.0176 -2.5921 -0.2268 179.6461 -177.5504 2.3225 -1.5378 178.5849 -175.4036 4.7191 -113.2413 123.062 5.8349 60.8328 -62.8639 179.909 170.4971 -64.7298 50.4363 48.4865 173.2596 -71.5743 -71.3599 53.4132 168.5792 -170.0308 -49.9738 65.2398 -48.0706 71.9864 -172.8 71.3793 -168.5637 -53.3501 3.2044 -177.0988 -116.3479 63.3489 123.2331 -57.0701 -54.0675 67.39 -175.4121 -177.726 -56.2685 60.9294 63.7091 -174.8334 -57.6354 53.2517 174.5769 -68.2725 -64.5557 56.7695 173.9201 176.9246 -61.7502 55.4004 57.1437 178.9386 -63.6198 -64.8962 56.8987 174.3404 177.4865 -60.7186 56.723 -56.7174 -178.5416 63.9724 -177.0266 61.1492 -56.3368 65.3265 -56.4977 -173.9837 65.0404 -56.238 -175.7411 -179.683 59.0386 -60.4645 -55.2286 -176.507 63.9899 -63.4178 53.3311 -179.7946 60.9895 177.7384 -55.3874 178.8871 -64.3639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59299999999985 AuxInfo=1/0/N:17,15,12,10,11,8,9,18,16,13,14,7,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:10.3,11.3,16.1,17.1/rA:39ClOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s2s3s7;s4s5s6;s2;s6;s15;s1s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.958933 0.000000 7.857754 2.256992 0.000000 4.690197 4.812142 5.304014 0.000000 4.865865 2.621460 3.508060 2.330833 0.000000 3.155224 4.645816 5.873607 2.314694 2.386745 0.000000 6.242959 2.384802 2.501358 2.877290 1.498706 3.775279 0.000000 7.182650 3.001281 3.401570 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0.81434 0.79422 0.14898 0.86254 0.86726 0.77519 0.05468 0.06652 0.15851 1.17442 0.81418 0.75272 0.59277 0.88771 0.72640 0.97323 0.09945 0.08465 0.15225 1.17433 0.81430 0.73066 0.61779 0.82909 0.91218 0.88543 0.09759 0.23438 0.08356 1.17419 0.81438 0.72794 0.66987 0.88543 0.93611 0.91489 0.14332 0.22936 0.18616 1.17438 0.81413 0.73480 0.75102 0.95340 0.78431 0.89193 0.27104 0.08550 0.13589 0.51368 0.27106 0.50642 0.24093 0.50351 0.22756 0.51331 0.27362 0.51547 0.27844 0.51477 0.28659 0.51560 0.29250 0.50954 0.23981 0.51606 0.28459 0.51379 0.28695 0.48662 0.19671 0.49495 0.21942 0.51552 0.26672 0.51104 0.25868 0.50823 0.24585 0.49943 0.24317 0.50886 0.23432 0.51039 0.25991 0.51037 0.26399 0.50556 0.20269 0.50845 0.22601 -0.0810 2.3600 -1.9509 3.0630 -114.8310 -106.2240 -120.3907 -6.3561 0.8566 -3.9848 -1.0157 7.5912 -6.5755 -6.3561 0.8566 -3.9848 -125.6195 26.7853 -122.9158 -59.4819 -39.6722 -82.7414 -53.1343 -17.5961 -37.9978 -3.0797 -6284.2970 -1895.5946 -900.8304 -3.6295 -588.8794 175.7050 51.1030 -463.5388 52.0059 -1269.1076 -1284.1254 -480.2556 -52.6617 -124.5952 71.7089 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 0 255.59299999999985 AuxInfo=1/0/N:17,15,12,10,11,8,9,18,16,13,14,7,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:10.3,11.3,16.1,17.1/rA:39ClOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s2s3s7;s4s5s6;s2;s6;s15;s1s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.718302 0.000000 8.587495 2.325312 0.000000 5.251410 4.875341 5.440731 0.000000 5.236239 2.545359 3.650614 2.359056 0.000000 3.233271 4.475145 5.975820 2.338811 2.339719 0.000000 6.669588 2.454830 2.483881 2.960914 1.484736 3.757035 0.000000 7.564393 3.508822 3.091818 3.151923 2.507643 4.392218 1.571921 0.000000 7.042589 3.572919 3.057279 3.134046 2.507317 4.393552 1.569969 2.577882 0.000000 9.005695 4.439988 3.130280 4.318526 3.896813 5.859900 2.616108 1.545191 2.992037 0.000000 8.576943 4.498075 3.106922 4.300761 3.898285 5.859775 2.618187 2.992249 1.545898 2.546385 0.000000 9.197106 5.151365 3.680647 4.350458 4.341712 6.203005 3.041781 2.550671 2.554040 1.546427 1.546345 0.000000 7.369021 1.406873 1.250748 4.440627 2.447735 4.748262 1.541087 2.529505 2.538232 3.174778 3.189857 3.792339 0.000000 4.522967 3.905478 4.942091 1.276454 1.387400 1.403498 2.543793 3.130817 3.123878 4.529053 4.522602 4.801537 3.788729 0.000000 7.743157 1.497800 2.758626 6.372930 4.036783 5.827919 3.843580 4.753817 4.831247 5.445536 5.522003 6.210101 2.474557 5.381010 0.000000 2.821861 5.934884 7.355234 2.825793 3.705980 1.460147 5.025664 5.479761 5.463195 6.889712 6.873727 7.116376 6.148824 2.491890 7.282298 0.000000 8.582059 2.488302 3.369956 7.042687 4.796835 6.515737 4.560510 5.026421 5.785159 5.646479 6.332610 6.704773 3.257338 6.087971 1.530213 7.939822 0.000000 1.906639 6.691657 8.183347 3.860537 4.628933 2.495764 5.947392 6.656644 6.121229 8.011167 7.574767 8.043988 6.987888 3.537068 7.964034 1.528480 8.808270 0.000000 7.673599 3.369669 3.286434 3.743298 2.787599 4.531193 2.197636 1.107447 3.529767 2.200856 3.994235 3.519218 2.700055 3.490147 4.476646 5.661192 4.444087 6.942129 0.000000 7.192637 4.291334 4.129096 2.370601 2.615673 3.977533 2.148334 1.105559 2.848949 2.178390 3.396055 2.818228 3.447178 2.703012 5.647080 4.838858 5.959410 6.072674 1.785171 0.000000 6.613784 4.342701 4.102527 2.344214 2.611356 3.974119 2.145959 2.851719 1.105317 3.404534 2.177777 2.828031 3.452522 2.690652 5.711912 4.814952 6.633242 5.451587 3.854075 2.677560 0.000000 6.789859 3.480159 3.225259 3.724002 2.791064 4.540132 2.195295 3.529226 1.107155 3.989448 2.199586 3.520113 2.710406 3.485789 4.611653 5.641556 5.794772 6.060322 4.356775 3.853827 1.785541 0.000000 9.538084 4.190144 2.489354 5.185796 4.310970 6.466659 2.933223 2.190445 3.405337 1.106084 2.821695 2.178684 2.916565 5.193145 4.930840 7.622994 5.031124 8.712573 2.523753 3.097161 4.084099 4.221396 0.000000 9.619875 5.327641 4.107114 4.768537 4.663555 6.406533 3.551476 2.168098 3.992601 1.107674 3.509510 2.191218 4.155281 5.118274 6.301212 7.314649 6.300132 8.541274 2.526166 2.478716 4.225293 5.035478 1.782246 0.000000 8.918201 5.409529 4.078902 4.733713 4.661053 6.399978 3.550983 3.988367 2.167552 3.508902 1.107717 2.190387 4.174744 5.102195 6.414763 7.281679 7.332347 7.823420 5.035832 4.208736 2.470959 2.528709 3.835818 4.354235 0.000000 9.123250 4.261725 2.466033 5.174246 4.318724 6.472033 2.941803 3.414623 2.189361 2.825142 1.105477 2.178239 2.941439 5.192512 5.025790 7.612734 5.825861 8.301236 4.238943 4.084467 3.094762 2.515073 2.650410 3.836748 1.782377 0.000000 10.291117 5.984123 4.207380 5.423442 5.416257 7.309993 4.060044 3.510236 3.512387 2.188036 2.187321 1.106990 4.586091 5.908409 6.892443 8.208876 7.315978 9.122764 4.362625 3.824738 3.833474 4.361226 2.496748 2.535594 2.536655 2.493156 0.000000 8.942009 5.754959 4.603410 3.858080 4.450799 5.967511 3.409094 2.818362 2.827062 2.181442 2.182978 1.109435 4.488014 4.579959 6.957226 6.683491 7.475042 7.609177 3.835919 2.633127 2.650231 3.845726 3.091524 2.501121 2.499602 3.091896 1.783770 0.000000 5.004510 1.972178 3.702869 3.261806 1.022657 2.503325 2.130625 3.208137 3.246598 4.581527 4.611841 5.155421 2.455127 2.097084 3.365580 3.962794 4.158144 4.783346 3.215834 3.487400 3.519548 3.283633 4.805656 5.363348 5.403842 4.842674 6.189186 5.383184 0.000000 2.901674 4.127963 5.946101 3.255364 2.526846 1.021409 4.010931 4.813606 4.782923 6.308550 6.286112 6.750376 4.696786 2.120323 5.335495 2.135206 6.037927 2.826390 4.814485 4.600799 4.561922 4.768704 6.771179 6.921274 6.880633 6.755539 7.849210 6.654133 2.259784 0.000000 7.286125 2.058692 3.735321 6.715882 4.364017 5.816697 4.483401 5.546570 5.399733 6.380505 6.264037 7.069399 3.288669 5.610021 1.101822 7.230136 2.199527 7.753066 5.283296 6.335423 6.198392 5.017795 5.950641 7.254887 7.079365 5.827788 7.808840 7.746005 3.526782 5.167524 0.000000 8.470522 2.118665 2.407625 6.811261 4.558150 6.528661 4.071822 5.024411 4.774201 5.442132 5.225568 6.035967 2.575679 5.932794 1.103650 7.982975 2.190386 8.602458 4.912961 5.988120 5.769389 4.466738 4.800310 6.362920 6.046505 4.549994 6.591528 6.887846 4.045371 6.115728 1.810240 0.000000 2.999194 6.427705 7.972122 3.612704 4.358031 2.123911 5.704862 5.990441 6.339405 7.447130 7.724521 7.841995 6.751631 3.242966 7.705606 1.106996 8.194083 2.167278 5.991540 5.343352 5.741928 6.577572 8.165962 7.767977 8.211187 8.434671 8.930453 7.413652 4.493703 2.541427 7.627304 8.506747 0.000000 3.806679 6.314415 7.423665 2.290893 3.870268 2.064369 4.976391 5.231286 5.250624 6.522457 6.533103 6.630175 6.285355 2.497600 7.744332 1.107634 8.385684 2.154621 5.541298 4.422887 4.443369 5.579593 7.370644 6.859163 6.868794 7.384435 7.689271 6.054792 4.379842 2.984372 7.825787 8.366498 1.792917 0.000000 9.169238 2.792192 2.925023 6.972938 4.880415 6.794222 4.359214 4.547154 5.575763 4.936635 5.895958 6.082294 3.078167 6.171893 2.180767 8.207587 1.102781 9.187555 3.939641 5.552881 6.452011 5.751117 4.215906 5.508196 6.937919 5.352592 6.593964 6.907714 4.446048 6.466885 3.111481 2.514218 8.483536 8.520068 0.000000 8.077236 2.726867 4.064038 6.840094 4.665198 6.082932 4.709007 5.067315 6.092037 5.907097 6.804286 7.069019 3.666376 5.826375 2.185050 7.446762 1.103617 8.376294 4.333596 5.874270 6.807414 6.171446 5.445326 6.464658 7.829163 6.450048 7.772258 7.721225 3.951436 5.554863 2.554170 3.108488 7.568442 7.954301 1.796017 0.000000 9.367715 3.442923 4.165414 8.124412 5.848270 7.509071 5.606158 6.096396 6.747546 6.615895 7.223114 7.645108 4.227025 7.144311 2.167873 8.928402 1.105770 9.732924 5.515645 7.051182 7.639707 6.671656 5.907847 7.257918 8.190020 6.612825 8.181992 8.469536 5.160444 6.960388 2.541726 2.553036 9.160558 9.423962 1.787972 1.789598 0.000000 2.435786 6.516626 7.845520 3.723745 4.477272 2.753654 5.666351 6.531653 5.584734 7.782486 7.013677 7.632987 6.708870 3.477524 7.796468 2.198244 8.789650 1.099338 6.966176 5.998043 4.900553 5.405985 8.467396 8.403604 7.145702 7.741513 8.682710 7.214610 4.706778 3.115503 7.600025 8.313267 3.101972 2.552119 9.150534 8.489721 9.707648 0.000000 2.433496 7.766808 9.214535 4.569107 5.633810 3.454045 6.917229 7.512009 7.037913 8.837008 8.438840 8.827808 8.026037 4.448840 9.049446 2.196580 9.856372 1.100332 7.802272 6.828214 6.277404 7.023645 9.602446 9.291231 8.627288 9.226570 9.888729 8.293305 5.838330 3.839560 8.838999 9.696468 2.508094 2.537681 10.218426 9.386095 10.787228 1.818662 0.000000 0.4830038 0.1885428 0.1488611 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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59093 LenC2= 10477 LenP2D= 33092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.80D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 221 221 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1263.58378057187 -1263.48681527252 0.096965299346 -1263.86774452512 -0.380929252602 -1263.84355616388 0.024188361243 -1263.96832292527 -0.124766761383 -1264.02351856424 -0.055195638977 -1264.02436049149 -0.000841927246 -1264.02468434066 -0.000323849176 -1264.02469826469 -0.000013924026 -1264.02478226195 -0.000083997262 -1264.02478251593 -0.000000253975 -1264.02478261846 -0.000000102536 -1264.02478284671 -0.000000228242 -1264.02478288793 -0.000000041224 -1264.02478289032 -0.000000002387 -1264.02478289055 -0.000000000236 -1264.02478289060 -0.000000000042 -1264.02478289061 -0.000000000013 -1264.02478289 18 1.259462369934e+03 -6.067200714869e+03 1.995477326476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18871521e-02 9.28482482e-01 -7.67535631e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012461729 0.031816086 0.018742791 0.017856609 -0.001795163 -0.012107673 -0.052732093 0.000698469 0.046022134 -0.002621400 -0.065395605 -0.002503107 0.008642160 -0.001709025 -0.008464284 -0.001144676 -0.009392769 0.006461862 0.008031237 0.006227572 0.010980724 0.004863732 -0.004863303 -0.010825145 0.005061661 -0.008210438 0.005591387 -0.005456240 -0.002009213 -0.006570165 -0.008810952 -0.001066794 0.008798809 -0.005105217 -0.005573077 -0.000113384 0.048448666 -0.010066510 -0.034944324 0.001527234 0.068620802 0.000614234 0.005569057 0.008437611 0.000212189 -0.002809032 -0.002362728 -0.017586932 -0.010543149 -0.001377604 -0.002153045 -0.007881890 -0.033438086 -0.007324400 0.000338286 0.002169862 0.001399637 -0.002791112 0.002622131 0.003846457 -0.005143875 0.006086773 -0.001532652 -0.000557324 0.002856738 -0.001049982 -0.001151163 0.000379000 0.001059289 0.000385351 0.000077800 -0.000781221 0.001167463 -0.001387898 0.000196397 0.002311538 -0.003452579 -0.001951017 -0.001367883 -0.000083586 0.000040108 0.001824269 0.000127069 -0.000887398 -0.000038547 -0.003634183 0.001525836 -0.002221594 0.002662695 -0.001246545 -0.005520986 0.004532985 0.002058643 -0.001425950 0.002408442 -0.000640736 -0.002122310 -0.003539083 0.005314067 -0.000871510 0.009705971 0.005729088 -0.000515480 -0.000589040 0.002329223 0.003368250 0.000062767 -0.004230247 -0.001286237 0.005810442 0.000311317 0.001670812 0.002400731 -0.004734370 -0.001409436 0.002242735 -0.001587568 0.068620802 0.014002500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.04325380563 -1264.04328978063 -0.000035975002 -1264.04353202586 -0.000242245224 -1264.04353040071 0.000001625147 -1264.04353285414 -0.000002453430 -1264.04353285956 -0.000000005421 -1264.04353296011 -0.000000100553 -1264.04353296963 -0.000000009514 -1264.04353297060 -0.000000000973 -1264.04353297063 -0.000000000029 -1264.04353297067 -0.000000000041 -1264.04353297 11 1.258814412158e+03 -6.008092378276e+03 1.966377877148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690225 -18.818870 -18.769847 -18.720861 -14.019289 -14.015222 -10.036855 -10.021299 -9.968424 -9.967450 -9.961452 -9.945180 -9.903948 -9.890310 -9.888912 -9.880295 -9.878938 -9.878733 -9.168909 -6.994328 -6.981410 -6.980909 -1.017510 -0.949780 -0.940473 -0.851009 -0.836563 -0.768302 -0.741723 -0.713764 -0.684729 -0.663897 -0.661266 -0.611588 -0.582936 -0.558733 -0.545382 -0.536209 -0.521285 -0.504643 -0.486523 -0.469875 -0.441399 -0.434153 -0.424427 -0.416104 -0.408510 -0.403751 -0.396130 -0.385921 -0.383245 -0.376197 -0.364483 -0.361250 -0.352334 -0.346932 -0.344454 -0.338641 -0.328611 -0.325341 -0.324533 -0.317554 -0.304101 -0.289722 -0.273818 -0.269063 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69023 -18.81887 -18.76985 -18.72086 -14.01929 -14.01522 -10.03686 -10.02130 -9.96842 -9.96745 -9.96145 -9.94518 -9.90395 -9.89031 -9.88891 -9.88030 -9.87894 -9.87873 -9.16891 -6.99433 -6.98141 -6.98091 -1.01751 -0.94978 -0.94047 -0.85101 -0.83656 -0.76830 -0.74172 -0.71376 -0.68473 -0.66390 -0.66127 -0.61159 -0.58294 -0.55873 -0.54538 -0.53621 -0.52128 -0.50464 -0.48652 -0.46987 -0.44140 -0.43415 -0.42443 -0.41610 -0.40851 -0.40375 -0.39613 -0.38592 -0.38325 -0.37620 -0.36448 -0.36125 -0.35233 -0.34693 -0.34445 -0.33864 -0.32861 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22405 0.97381 1.01275 1.07828 0.93199 1.80107 1.78394 1.80248 0.22804 0.22925 0.22799 0.89525 0.67894 0.91261 0.96286 0.60900 0.99406 1.13238 0.85933 0.94572 0.90033 1.18918 0.97574 1.25456 0.40459 0.17264 0.48411 1.13252 0.85913 0.97496 0.85800 1.05012 1.30759 1.02274 0.20991 0.44098 0.37763 1.13249 0.85925 0.96642 0.86329 1.29103 1.00599 1.09344 0.45907 0.23444 0.42589 1.15908 0.83115 0.80928 0.75954 0.93666 0.98673 1.20614 0.13081 0.15500 0.51871 1.15909 0.83126 0.81493 0.71401 0.93795 0.96921 1.21878 0.11175 0.15545 0.50297 1.17442 0.81385 0.72930 0.58125 0.75657 0.87160 0.91134 -0.09183 -0.01731 -0.00616 1.17430 0.81414 0.72197 0.66655 0.90586 0.90328 0.84825 0.12561 0.17422 0.13158 1.17429 0.81415 0.72167 0.66664 0.90910 0.89208 0.85773 0.13626 0.16116 0.13426 1.17428 0.81425 0.72143 0.63754 0.87710 0.89303 0.89119 0.13579 0.12687 0.11926 1.17428 0.81425 0.72146 0.63732 0.87758 0.89904 0.88492 0.12824 0.13747 0.11792 1.17430 0.81428 0.72292 0.63113 0.91926 0.88231 0.85243 0.18408 0.15552 0.05869 1.17468 0.81376 0.80429 0.29897 0.86644 0.84120 0.71506 0.07534 0.04791 0.17995 1.17449 0.81443 0.79220 0.12183 0.85480 0.86149 0.77587 0.08726 0.05614 0.15463 1.17445 0.81419 0.75166 0.60573 0.90616 0.72818 0.93546 0.15113 0.07677 0.10927 1.17428 0.81431 0.73144 0.60519 0.81346 0.93548 0.90108 0.03989 0.20652 0.10927 1.17423 0.81440 0.72796 0.67502 0.92709 0.92500 0.86718 0.21218 0.21250 0.12435 1.17451 0.81408 0.73941 0.75808 0.93965 0.69031 0.94104 0.21614 0.09913 0.17848 0.51443 0.28416 0.50739 0.22562 0.50755 0.22486 0.51436 0.28251 0.51228 0.25758 0.51416 0.29404 0.51426 0.29502 0.51210 0.25334 0.51536 0.28574 0.51312 0.28972 0.48555 0.18235 0.49336 0.21233 0.51584 0.25998 0.50966 0.24945 0.51165 0.24917 0.49955 0.23238 0.50827 0.24113 0.50870 0.26540 0.50655 0.27198 0.50892 0.21261 0.50970 0.22595 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 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.090191 -0.318586 -0.233582 -0.331313 -0.493114 -0.415401 0.276968 -0.465765 -0.467333 -0.390744 -0.392473 -0.394924 0.182399 0.306860 -0.253011 -0.330923 -0.659922 -0.550844 0.201416 0.266999 0.267587 0.203133 0.230140 0.191797 0.190720 0.234554 0.198903 0.197154 0.332094 0.294311 0.224174 0.240895 0.239175 0.268065 0.250598 0.225891 0.221473 0.278468 0.264353 0.00000 1.81908005e-02 1.09858056e+00 -2.07460577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0462 2.7923 -0.5273 2.8420 -122.0040 -107.6908 -115.0741 -8.9936 -1.1692 -2.9161 -7.0811 7.2322 -0.1511 -8.9936 -1.1692 -2.9161 -116.8194 29.1765 -80.1881 -76.0620 -68.6621 -53.9529 -47.7530 -15.9880 -24.5808 -11.9617 -6697.2628 -2272.0179 -676.4314 -411.4430 -387.7975 -124.3815 35.3353 -290.1768 21.4630 -1425.5274 -1202.3068 -515.4948 -65.1090 -97.4691 -34.8385 0 -1264.043533 4.252E-9 1.257E-5 -5.2645945,5.3769685,-0.112374,-6.686551,-0.8692859,-2.168016 C01 [X(C12H21Cl1N2O3)] 0.0181908 1.0985806 -0.2074606 @ -0.000005192 -0.000014282 -0.000003497 -0.000017182 0.000031445 -0.000005926 -0.000050166 0.000005768 0.000006452 0.000000172 -0.000015081 -0.000004958 0.000016763 -0.000019750 0.000013620 -0.000001587 0.000002694 -0.000005286 0.000016741 0.000039153 0.000038828 -0.000012132 -0.000013393 -0.000032915 -0.000005714 -0.000011572 -0.000013387 0.000012183 0.000000942 0.000002304 -0.000000452 0.000008037 0.000007364 -0.000005764 -0.000011699 -0.000000493 0.000052502 -0.000038363 -0.000014518 -0.000009607 0.000025299 0.000003492 0.000009028 -0.000013490 0.000005697 -0.000003526 0.000004792 -0.000009595 -0.000001544 0.000004068 -0.000014934 0.000005093 0.000030277 0.000003665 -0.000002174 -0.000000413 0.000002278 0.000001831 0.000003005 0.000008910 0.000005496 0.000004374 -0.000000291 0.000001230 0.000001403 -0.000000129 -0.000004966 0.000002352 0.000004174 -0.000003732 -0.000000561 0.000001235 0.000005625 -0.000003507 -0.000000747 0.000006314 -0.000003792 -0.000000541 0.000001890 -0.000000035 0.000000493 0.000002957 0.000002280 0.000000894 0.000000017 -0.000008524 -0.000010448 -0.000000388 -0.000001261 0.000006875 -0.000002436 0.000001206 0.000003309 -0.000003917 0.000000926 -0.000000389 0.000002581 -0.000004102 0.000000906 -0.000003670 0.000000930 0.000007828 -0.000003102 -0.000004457 0.000001927 -0.000002870 -0.000001115 0.000003338 -0.000003374 -0.000004833 0.000004628 0.000001164 -0.000000776 -0.000004825 0.000001911 0.000002055 -0.000005336 255.59299999999985 AuxInfo=1/0/N:17,15,12,10,11,8,9,18,16,13,14,7,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:10.3,11.3,16.1,17.1/rA:39ClOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s2s3s7;s4s5s6;s2;s6;s15;s1s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000262113 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H21ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59299999999985 0 1 AuxInfo=1/0/N:17,15,12,10,11,8,9,18,16,13,14,7,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:10.3,11.3,16.1,17.1/rA:39ClOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s2s3s7;s4s5s6;s2;s6;s15;s1s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23025.inp" -scrdir="/scratch/" chk=000262113-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262113 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000259 0.000058 0.110509 0.027468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.750303e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.8565261978 230 528 230 74 74 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 39 39 39 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 0 255.59299999999985 AuxInfo=1/0/N:17,15,12,10,11,8,9,18,16,13,14,7,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:10.3,11.3,16.1,17.1/rA:39ClOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s2s3s7;s4s5s6;s2;s6;s15;s1s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.718302 0.000000 8.587495 2.325312 0.000000 5.251410 4.875341 5.440731 0.000000 5.236239 2.545359 3.650614 2.359057 0.000000 3.233271 4.475146 5.975820 2.338811 2.339720 0.000000 6.669587 2.454830 2.483881 2.960914 1.484735 3.757035 0.000000 7.564394 3.508822 3.091817 3.151923 2.507644 4.392219 1.571922 0.000000 7.042588 3.572919 3.057279 3.134046 2.507317 4.393552 1.569969 2.577882 0.000000 9.005694 4.439988 3.130279 4.318526 3.896813 5.859900 2.616108 1.545190 2.992037 0.000000 8.576943 4.498076 3.106923 4.300761 3.898285 5.859775 2.618188 2.992249 1.545898 2.546386 0.000000 9.197106 5.151365 3.680647 4.350458 4.341711 6.203005 3.041781 2.550670 2.554040 1.546427 1.546345 0.000000 7.369021 1.406872 1.250749 4.440628 2.447734 4.748262 1.541087 2.529505 2.538233 3.174778 3.189858 3.792339 0.000000 4.522967 3.905478 4.942090 1.276454 1.387401 1.403498 2.543792 3.130817 3.123878 4.529053 4.522602 4.801537 3.788729 0.000000 7.743157 1.497799 2.758626 6.372931 4.036783 5.827919 3.843580 4.753817 4.831248 5.445535 5.522003 6.210101 2.474557 5.381010 0.000000 2.821861 5.934885 7.355234 2.825793 3.705981 1.460148 5.025664 5.479762 5.463196 6.889712 6.873728 7.116375 6.148825 2.491891 7.282298 0.000000 8.582059 2.488302 3.369956 7.042688 4.796834 6.515737 4.560511 5.026422 5.785159 5.646479 6.332612 6.704774 3.257338 6.087971 1.530213 7.939823 0.000000 1.906639 6.691657 8.183347 3.860537 4.628933 2.495764 5.947391 6.656644 6.121228 8.011167 7.574766 8.043987 6.987887 3.537068 7.964034 1.528480 8.808270 0.000000 7.673598 3.369669 3.286434 3.743298 2.787599 4.531192 2.197636 1.107447 3.529767 2.200856 3.994236 3.519217 2.700055 3.490147 4.476646 5.661192 4.444087 6.942128 0.000000 7.192637 4.291335 4.129096 2.370601 2.615673 3.977532 2.148334 1.105560 2.848949 2.178390 3.396055 2.818228 3.447178 2.703011 5.647080 4.838858 5.959410 6.072674 1.785171 0.000000 6.613784 4.342701 4.102526 2.344215 2.611356 3.974119 2.145958 2.851719 1.105316 3.404534 2.177777 2.828031 3.452522 2.690652 5.711912 4.814953 6.633243 5.451587 3.854074 2.677560 0.000000 6.789858 3.480159 3.225259 3.724002 2.791063 4.540131 2.195294 3.529226 1.107155 3.989448 2.199586 3.520113 2.710406 3.485788 4.611653 5.641556 5.794773 6.060322 4.356774 3.853826 1.785540 0.000000 9.538084 4.190145 2.489354 5.185796 4.310971 6.466660 2.933224 2.190445 3.405338 1.106084 2.821696 2.178684 2.916566 5.193145 4.930840 7.622995 5.031125 8.712573 2.523753 3.097162 4.084099 4.221397 0.000000 9.619874 5.327641 4.107113 4.768537 4.663554 6.406533 3.551476 2.168097 3.992601 1.107674 3.509511 2.191217 4.155281 5.118274 6.301212 7.314649 6.300132 8.541274 2.526166 2.478716 4.225293 5.035478 1.782245 0.000000 8.918200 5.409529 4.078902 4.733713 4.661052 6.399978 3.550983 3.988367 2.167551 3.508903 1.107716 2.190388 4.174744 5.102195 6.414763 7.281679 7.332347 7.823420 5.035832 4.208736 2.470958 2.528709 3.835819 4.354236 0.000000 9.123250 4.261725 2.466033 5.174246 4.318723 6.472033 2.941803 3.414622 2.189361 2.825142 1.105478 2.178240 2.941439 5.192511 5.025790 7.612734 5.825861 8.301236 4.238943 4.084467 3.094762 2.515073 2.650410 3.836747 1.782377 0.000000 10.291117 5.984123 4.207380 5.423442 5.416256 7.309993 4.060044 3.510235 3.512388 2.188036 2.187321 1.106991 4.586092 5.908409 6.892443 8.208877 7.315979 9.122764 4.362625 3.824738 3.833474 4.361226 2.496748 2.535594 2.536655 2.493156 0.000000 8.942008 5.754959 4.603410 3.858079 4.450798 5.967510 3.409093 2.818361 2.827061 2.181442 2.182978 1.109435 4.488014 4.579959 6.957225 6.683491 7.475043 7.609177 3.835919 2.633127 2.650230 3.845726 3.091524 2.501121 2.499602 3.091896 1.783771 0.000000 5.004509 1.972179 3.702870 3.261806 1.022657 2.503325 2.130625 3.208138 3.246598 4.581527 4.611842 5.155422 2.455127 2.097084 3.365581 3.962795 4.158145 4.783345 3.215835 3.487400 3.519549 3.283633 4.805658 5.363349 5.403842 4.842674 6.189187 5.383184 0.000000 2.901674 4.127964 5.946101 3.255364 2.526847 1.021409 4.010930 4.813606 4.782923 6.308550 6.286112 6.750376 4.696786 2.120323 5.335495 2.135206 6.037928 2.826390 4.814484 4.600798 4.561922 4.768703 6.771179 6.921274 6.880633 6.755539 7.849210 6.654133 2.259783 0.000000 7.286125 2.058692 3.735322 6.715883 4.364017 5.816698 4.483401 5.546571 5.399734 6.380506 6.264038 7.069399 3.288669 5.610021 1.101823 7.230137 2.199527 7.753066 5.283296 6.335424 6.198392 5.017795 5.950642 7.254887 7.079365 5.827788 7.808841 7.746005 3.526783 5.167525 0.000000 8.470522 2.118665 2.407626 6.811262 4.558150 6.528661 4.071823 5.024412 4.774201 5.442132 5.225568 6.035968 2.575679 5.932795 1.103650 7.982976 2.190387 8.602458 4.912962 5.988120 5.769389 4.466738 4.800311 6.362921 6.046505 4.549994 6.591529 6.887846 4.045371 6.115729 1.810240 0.000000 2.999194 6.427706 7.972122 3.612704 4.358032 2.123911 5.704862 5.990442 6.339405 7.447130 7.724521 7.841995 6.751630 3.242966 7.705606 1.106996 8.194083 2.167278 5.991540 5.343352 5.741928 6.577572 8.165963 7.767977 8.211187 8.434671 8.930453 7.413651 4.493703 2.541426 7.627305 8.506747 0.000000 3.806680 6.314416 7.423665 2.290893 3.870268 2.064369 4.976391 5.231287 5.250624 6.522458 6.533103 6.630174 6.285355 2.497600 7.744333 1.107634 8.385685 2.154621 5.541298 4.422887 4.443369 5.579592 7.370644 6.859163 6.868794 7.384435 7.689271 6.054792 4.379843 2.984372 7.825788 8.366499 1.792917 0.000000 9.169238 2.792192 2.925023 6.972938 4.880415 6.794223 4.359214 4.547153 5.575763 4.936635 5.895958 6.082293 3.078167 6.171893 2.180766 8.207587 1.102782 9.187555 3.939641 5.552881 6.452010 5.751117 4.215906 5.508195 6.937919 5.352591 6.593964 6.907714 4.446048 6.466885 3.111481 2.514218 8.483537 8.520069 0.000000 8.077235 2.726866 4.064038 6.840094 4.665197 6.082932 4.709007 5.067315 6.092037 5.907097 6.804287 7.069019 3.666376 5.826374 2.185049 7.446762 1.103617 8.376293 4.333596 5.874270 6.807413 6.171446 5.445327 6.464658 7.829163 6.450048 7.772258 7.721225 3.951435 5.554863 2.554170 3.108489 7.568442 7.954301 1.796018 0.000000 9.367715 3.442923 4.165414 8.124412 5.848270 7.509071 5.606158 6.096396 6.747547 6.615895 7.223114 7.645108 4.227025 7.144311 2.167873 8.928402 1.105770 9.732924 5.515645 7.051182 7.639707 6.671656 5.907847 7.257918 8.190020 6.612824 8.181992 8.469536 5.160445 6.960389 2.541726 2.553036 9.160559 9.423962 1.787972 1.789598 0.000000 2.435786 6.516626 7.845520 3.723746 4.477273 2.753654 5.666350 6.531654 5.584734 7.782486 7.013677 7.632987 6.708870 3.477524 7.796468 2.198244 8.789650 1.099338 6.966175 5.998043 4.900553 5.405985 8.467397 8.403604 7.145702 7.741513 8.682711 7.214609 4.706778 3.115503 7.600025 8.313267 3.101972 2.552119 9.150534 8.489721 9.707648 0.000000 2.433496 7.766808 9.214535 4.569106 5.633810 3.454045 6.917228 7.512009 7.037913 8.837007 8.438839 8.827808 8.026036 4.448840 9.049446 2.196579 9.856372 1.100332 7.802272 6.828213 6.277404 7.023644 9.602446 9.291231 8.627288 9.226569 9.888728 8.293304 5.838330 3.839559 8.838999 9.696468 2.508094 2.537681 10.218426 9.386094 10.787228 1.818661 0.000000 C12H21ClN2O3 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 0 255.59299999999985 AuxInfo=1/0/N:17,15,12,10,11,8,9,18,16,13,14,7,1,6,5,3,4,2/E:(4,5)(6,7)/CRV:10.3,11.3,16.1,17.1/rA:39ClOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s2s3s7;s4s5s6;s2;s6;s15;s1s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4830037 0.1885428 0.1488611 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59093 LenC2= 10477 LenP2D= 33092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.80D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1263.59489237701 -1263.36599194920 0.228900427805 -1263.84779781916 -0.481805869952 -1263.83453851208 0.013259307074 -1263.97568638591 -0.141147873830 -1264.03864586067 -0.062959474760 -1264.04266633982 -0.004020479146 -1264.04330761740 -0.000641277579 -1264.04333943558 -0.000031818186 -1264.04347561642 -0.000136180841 -1264.04347008287 0.000005533554 -1264.04347661380 -0.000006530934 -1264.04347666231 -0.000000048504 -1264.04347674766 -0.000000085348 -1264.04347675990 -0.000000012241 -1264.04347676061 -0.000000000709 -1264.04347676065 -0.000000000043 -1264.04347676066 -0.000000000012 -1264.04347676 18 1.258814565427e+03 -6.008092633776e+03 1.966378065390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037443. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.98D+02 5.56D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.09D+02 3.87D+00. 117 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.99D-01 3.49D-02. 117 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.07D-04 7.59D-04. 65 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.92D-09 9.63D-06. 6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 6.43D-13 9.41D-08. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.91D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.790 9.258 176.730 -2.523 1.632 122.638 278.655 20.628 301.580 -11.939 9.079 193.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2900.400S Wed Mar 7 23:03:42 2018 -100.69022 -18.81887 -18.76985 -18.72087 -14.01928 -14.01522 -10.03685 -10.02130 -9.96843 -9.96745 -9.96144 -9.94517 -9.90395 -9.89031 -9.88890 -9.88030 -9.87893 -9.87873 -9.16890 -6.99432 -6.98140 -6.98090 -1.01751 -0.94978 -0.94047 -0.85101 -0.83656 -0.76830 -0.74172 -0.71376 -0.68473 -0.66389 -0.66126 -0.61159 -0.58293 -0.55873 -0.54538 -0.53621 -0.52129 -0.50464 -0.48652 -0.46987 -0.44139 -0.43415 -0.42442 -0.41610 -0.40851 -0.40375 -0.39612 -0.38592 -0.38324 -0.37620 -0.36448 -0.36125 -0.35234 -0.34693 -0.34445 -0.33864 -0.32861 -0.32534 -0.32453 -0.31755 -0.30410 -0.28972 -0.27382 -0.26907 -0.26757 -0.26243 -0.26057 -0.25663 -0.23203 -0.21244 -0.20393 -0.20305 -0.05557 -0.03437 0.01106 0.02896 0.05891 0.07827 0.09110 0.09311 0.09991 0.10358 0.11092 0.11434 0.12150 0.12450 0.13022 0.13922 0.14173 0.14706 0.15229 0.15719 0.16232 0.16470 0.16945 0.17845 0.17938 0.18252 0.18489 0.18656 0.18958 0.19786 0.19943 0.20919 0.21075 0.22309 0.22754 0.23547 0.23917 0.24501 0.24975 0.25065 0.26186 0.26428 0.27231 0.28292 0.29050 0.29742 0.30290 0.30557 0.31879 0.32089 0.32884 0.33009 0.34856 0.35282 0.35474 0.37165 0.37969 0.39497 0.39687 0.39898 0.40538 0.42694 0.44241 0.44732 0.46073 0.46793 0.47562 0.48190 0.48994 0.50846 0.52364 0.52746 0.53645 0.56120 0.56348 0.57255 0.59529 0.60478 0.63545 0.67172 0.67894 0.69032 0.70449 0.70850 0.74479 0.75232 0.76568 0.77701 0.81327 0.81801 0.82802 0.84057 0.85008 0.86009 0.86865 0.88166 0.88700 0.90832 0.92852 0.93737 0.95668 0.96550 0.98264 1.00403 1.01004 1.02638 1.03143 1.06255 1.06644 1.07236 1.08214 1.09758 1.10532 1.10978 1.13562 1.14492 1.15337 1.16975 1.18165 1.19964 1.21244 1.23508 1.24012 1.27488 1.30874 1.35042 1.40646 1.42440 1.43826 1.44539 1.57866 1.71286 1.72669 1.75473 5.89932 5.91012 5.92247 8.63787 22.37859 22.44014 22.47530 22.48205 22.53502 22.59659 22.60203 22.61307 22.65780 22.67057 22.68844 22.69700 31.48471 31.56647 41.49835 41.56235 41.57366 217.50841 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 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.090209 -0.318593 -0.233593 -0.331270 -0.493070 -0.415469 0.276939 -0.466014 -0.467266 -0.390758 -0.392664 -0.394749 0.182459 0.306862 -0.253050 -0.330885 -0.659858 -0.550770 0.201481 0.267048 0.267612 0.203086 0.230164 0.191804 0.190741 0.234598 0.198875 0.197150 0.332107 0.294304 0.224184 0.240899 0.239172 0.268035 0.250583 0.225882 0.221458 0.278437 0.264337 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 Cl O O O N N C C C C C C C C C C C C -0.090209 -0.318593 -0.233593 -0.331270 -0.160963 -0.121165 0.276939 0.002515 0.003432 0.031210 0.032676 0.001275 0.182459 0.306862 0.212034 0.176323 0.038065 -0.007996 0.00000 7.38101747e-03 1.10483736e+00 -1.72032527e-01 1.84789531e+02 9.25844673e+00 1.76729609e+02 -2.52263241e+00 1.63224062e+00 1.22638313e+02 -8.2855 -0.0016 -0.0013 0.0009 2.7546 5.8677 16.5049 21.6187 39.4672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7401 21.4891 39.4599 48.3014 70.2594 76.4070 88.2182 93.6029 118.7229 133.6872 185.9432 189.9178 210.0307 253.2401 256.8845 268.6032 279.3086 310.3253 351.0455 356.1690 363.1155 368.3898 402.8951 433.8739 450.1684 468.2081 492.3641 542.9731 584.2413 600.6668 665.2425 706.3858 712.5753 716.7128 733.6947 781.3377 785.9458 817.9346 835.6384 845.3913 859.6495 906.9303 917.8384 940.6627 955.6078 979.5644 988.6912 1012.3676 1039.7814 1048.6936 1060.5605 1088.3340 1096.7665 1104.5460 1110.2359 1141.3008 1151.1521 1153.4657 1175.1631 1193.0523 1194.1029 1228.1734 1246.4007 1260.4844 1275.6191 1277.5607 1291.5042 1301.9164 1323.5746 1341.9372 1349.4929 1350.4562 1354.4687 1364.5666 1368.8874 1391.7860 1438.5889 1442.9339 1456.9023 1460.9210 1462.0015 1463.5285 1466.0848 1466.8524 1476.5244 1481.0128 1483.2139 1501.2046 1618.9524 1640.8126 2970.4397 2983.5883 2986.2732 2986.6739 2993.5599 2994.7052 2996.7955 3031.7632 3033.4033 3041.3040 3044.5763 3048.4560 3060.6113 3062.8875 3066.6375 3089.7953 3095.0089 3120.7578 3152.5869 3517.8314 3549.8135 5.9136 4.6796 7.2791 3.0308 5.8107 3.4430 4.2197 4.2836 2.8136 4.5708 2.3563 3.4592 1.6833 4.8062 2.6810 2.3211 2.7561 3.1752 4.1126 2.1310 2.4985 3.0224 1.5640 3.4834 3.3763 2.5351 2.2003 2.3067 2.8075 1.4049 4.0307 4.2983 7.8372 7.1666 3.3074 1.8235 1.6252 1.5531 2.8429 1.9293 2.0674 2.3664 2.0833 1.4008 2.5598 2.2716 2.5738 2.8294 2.0287 1.8714 1.8559 2.9799 2.6643 3.5822 2.0127 1.3753 1.6003 1.5822 2.4128 1.6348 2.1289 1.3355 1.5840 1.3754 1.2191 1.1239 1.3549 1.4005 1.2719 1.4101 1.3252 1.3783 1.3615 1.3483 1.3460 1.2321 1.1097 1.1346 1.0977 1.1112 1.0542 1.1114 1.0798 1.3217 1.1368 1.1005 1.0518 2.2883 4.7367 8.8005 1.0614 1.0604 1.0616 1.0595 1.0615 1.0363 1.0635 1.0975 1.0595 1.1018 1.0985 1.1025 1.1016 1.0601 1.1010 1.0977 1.1032 1.1064 1.1119 1.0771 1.0771 0.0009 0.0013 0.0067 0.0042 0.0169 0.0118 0.0193 0.0221 0.0234 0.0481 0.0480 0.0735 0.0438 0.1816 0.1042 0.0987 0.1267 0.1802 0.2986 0.1593 0.1941 0.2417 0.1496 0.3864 0.4031 0.3274 0.3143 0.4007 0.5646 0.2986 1.0510 1.2637 2.3446 2.1690 1.0490 0.6559 0.5915 0.6122 1.1696 0.8124 0.9002 1.1468 1.0340 0.7303 1.3773 1.2843 1.4823 1.7085 1.2923 1.2126 1.2299 2.0796 1.8883 2.5749 1.4617 1.0554 1.2495 1.2403 1.9632 1.3710 1.7885 1.1869 1.4499 1.2875 1.1688 1.0808 1.3315 1.3986 1.3128 1.4961 1.4219 1.4810 1.4716 1.4792 1.4861 1.4062 1.3531 1.3918 1.3727 1.3973 1.3276 1.4025 1.3675 1.6755 1.4602 1.4221 1.3632 3.0384 7.3146 13.9597 5.5179 5.5616 5.5780 5.5683 5.6044 5.4758 5.6276 5.9436 5.7439 6.0043 5.9996 6.0363 6.0799 5.8594 6.1003 6.1746 6.2264 6.3487 6.5112 7.8535 7.9969 1.2573 0.7502 0.5559 0.9721 3.7362 0.8020 1.7408 9.4339 1.0114 9.7760 0.8016 1.6906 3.9314 2.9835 5.6168 1.1357 0.5950 8.5572 4.2159 4.2480 17.6186 27.2490 9.5935 2.9262 0.3668 9.7453 4.8155 1.3561 42.1688 175.3311 13.1436 7.5453 31.0888 0.3502 11.7087 1.6453 1.2145 0.9731 3.2415 12.0823 11.9769 8.6556 41.2584 3.1616 29.7627 35.4897 1.8243 83.7670 8.5871 2.7692 2.0452 195.9717 10.4407 94.9406 0.5255 1.5917 16.6178 21.0007 41.7484 1.0744 23.2541 11.2140 279.3347 7.6565 0.1049 1.8929 0.5654 80.9196 0.1810 1.1182 8.9685 0.0525 9.1122 14.2149 9.2329 26.4583 11.6692 37.7511 19.0920 13.7302 14.3752 12.7124 13.5456 46.9782 45.5260 10.8449 8.3438 775.9267 115.6507 90.0649 25.9272 8.1952 43.7596 53.8073 89.5048 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