Gaussian 09 GINC-KIMIK2022 CBGUSER 000290009 EM64L-G09RevD.01 12-Apr-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 282.25239999999985 0 1 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,7,8,9,10,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36SO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23255.inp" -scrdir="/scratch/" chk=000290009.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 000290009 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 7 8 5 6 11 7 9 8 10 22 23 12 14 13 15 24 25 26 16 27 17 28 18 29 19 30 20 31 21 32 20 33 21 34 35 36 1.4566 1.4565 1.7161 1.7161 1.419 1.419 1.4864 1.3422 1.492 1.3422 1.492 1.0939 1.0939 1.402 1.4022 1.4022 1.402 1.1047 1.1037 1.1047 1.3975 1.0898 1.3974 1.0909 1.3974 1.0909 1.3975 1.0898 1.399 1.0896 1.399 1.0898 1.399 1.0898 1.399 1.0896 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 7 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 12 6 6 13 4 4 4 24 24 25 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 3 7 8 7 8 8 6 11 11 7 9 9 8 10 10 5 22 22 6 23 23 12 14 14 13 15 15 24 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 116.9548 109.1466 109.1466 109.4354 109.4352 101.6225 121.7068 119.1189 119.1159 122.8871 116.5325 120.5799 122.8875 116.5314 120.5807 125.0631 115.3056 119.6293 125.0629 115.3058 119.6294 119.9752 119.5744 120.4148 119.5744 119.9751 120.4149 111.2308 110.8246 111.2328 108.4041 106.586 108.4042 119.5999 120.1147 120.281 119.6066 120.0437 120.3463 119.6066 120.0437 120.3463 119.5999 120.1148 120.2809 120.1396 119.8562 120.0031 120.1319 119.8347 120.0321 120.1318 119.8348 120.0321 120.1396 119.8562 120.0031 120.1048 119.9484 119.9458 120.1048 119.9458 119.9483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 7 7 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 22 5 22 5 22 6 23 6 23 6 23 7 9 7 9 8 10 8 10 24 25 26 24 25 26 1 22 1 22 12 14 12 14 1 23 1 23 13 15 13 15 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 36 -107.8301 71.662 123.0215 -57.4864 7.3756 -173.1322 107.8302 -71.6618 -123.0216 57.4865 -7.3756 173.1325 -6.2421 173.5136 176.5619 -3.6824 6.2421 -173.5146 -176.5618 3.6815 -150.6815 88.6451 -32.0298 32.0489 -88.6245 150.7007 -1.6209 178.9073 178.633 -0.8388 -81.8199 100.3427 97.9418 -79.8956 1.6208 -178.9076 -178.632 0.8396 -100.341 81.8208 79.8963 -97.9419 -178.2767 0.9611 -0.4577 178.7801 178.3935 -0.939 0.5657 -178.7668 -178.3939 0.9385 -0.5654 178.767 178.2772 -0.9606 0.4574 -178.7804 0.0408 179.6671 -179.1957 0.4306 0.257 179.8425 -179.0734 0.5121 -0.2571 -179.8426 179.0733 -0.5121 -0.0408 -179.6672 179.1958 -0.4306 0.2654 179.8871 -179.3604 0.2613 0.1563 179.7782 -179.4284 0.1935 -0.1564 -179.7781 179.4283 -0.1935 -0.2653 -179.8871 179.3606 -0.2613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11313 LenP2D= 35995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.62D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00516 0.00549 0.00893 0.01558 0.01702 0.01716 0.01754 0.01997 0.02011 0.02067 0.02075 0.02087 0.02091 0.02095 0.02102 0.02105 0.02108 0.02109 0.02111 0.02113 0.02114 0.02114 0.02131 0.02157 0.02239 0.02278 0.02318 0.02851 0.07018 0.07504 0.08547 0.11636 0.12180 0.12624 0.13117 0.15972 0.15991 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16009 0.16069 0.16154 0.16437 0.17592 0.21075 0.22000 0.22000 0.22005 0.22058 0.23112 0.23474 0.23573 0.24425 0.24759 0.24919 0.24970 0.25236 0.30207 0.32944 0.33134 0.33166 0.33237 0.33261 0.33473 0.33833 0.34339 0.34368 0.34712 0.34719 0.34837 0.34837 0.34840 0.34846 0.34853 0.34858 0.34858 0.35181 0.37820 0.41652 0.41687 0.41795 0.41822 0.41877 0.42954 0.45405 0.45523 0.45545 0.45811 0.45845 0.46038 0.46439 0.50307 0.53044 0.59684 0.88957 RFO step: Lambda=-1.08570218D-07. 1 2 0.00065921 0.00000022 0.00000066 0.00000065 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.10183 3.09683 3.48711 3.48711 2.67728 2.67726 2.82203 2.59142 2.82527 2.59142 2.82527 2.06121 2.06121 2.68576 2.68299 2.68299 2.68575 2.07969 2.08325 2.07969 2.66526 2.07143 2.66833 2.07045 2.66833 2.07045 2.66526 2.07143 2.67493 2.07003 2.67191 2.06967 2.67191 2.06967 2.67493 2.07003 2.07006 2.07006 2.07217 1.91289 1.91290 1.91867 1.91866 1.69026 2.13024 2.06989 2.06983 2.15816 2.05354 2.07018 2.15818 2.05350 2.07021 2.11799 1.99190 2.17305 2.11798 1.99190 2.17305 2.10869 2.09356 2.07994 2.09357 2.10867 2.07995 1.90332 1.96888 1.90334 1.89515 1.89682 1.89516 2.10087 2.08707 2.09475 2.10050 2.08122 2.10134 2.10050 2.08122 2.10134 2.10087 2.08707 2.09475 2.09724 2.09106 2.09483 2.09755 2.08971 2.09593 2.09755 2.08971 2.09593 2.09724 2.09106 2.09483 2.09026 2.09614 2.09678 2.09026 2.09678 2.09614 -1.46444 1.65426 2.51128 -0.65321 0.51941 -2.64509 1.46442 -1.65423 -2.51129 0.65324 -0.51942 2.64511 -0.32553 2.76049 2.63951 -0.55765 0.32552 -2.76056 -2.63953 0.55757 -2.52006 1.65598 -0.45118 0.45117 -1.65596 2.52006 -0.18115 2.98581 3.01651 -0.09972 -0.84142 2.34863 2.24749 -0.84565 0.18117 -2.98583 -3.01643 0.09976 -2.34882 0.84114 0.84540 -2.24782 -3.09511 0.01262 -0.00160 3.10613 3.09745 -0.06110 0.00351 3.12814 -3.09748 0.06105 -0.00346 -3.12812 3.09515 -0.01261 0.00155 -3.10620 -0.00195 3.12831 -3.10953 0.02073 0.00186 -3.13626 3.12632 -0.01180 -0.00188 3.13624 -3.12632 0.01180 0.00196 -3.12830 3.10957 -0.02070 0.00360 -3.14048 -3.12664 0.01247 0.00168 3.14079 3.13979 -0.00428 -0.00169 -3.14079 -3.13980 0.00429 -0.00358 3.14048 3.12666 -0.01246 0.00013 -0.00006 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00026 0.00023 0.00018 0.00016 0.00031 0.00029 -0.00024 -0.00028 -0.00016 -0.00020 -0.00030 -0.00033 -0.00006 -0.00011 -0.00011 -0.00015 0.00009 0.00022 0.00014 0.00028 0.00001 0.00000 0.00003 -0.00006 -0.00007 -0.00004 -0.00019 -0.00017 -0.00015 -0.00012 0.00083 0.00069 0.00078 0.00064 0.00015 0.00020 0.00001 0.00006 -0.00038 -0.00038 -0.00024 -0.00025 0.00000 -0.00007 0.00015 0.00007 0.00005 0.00003 -0.00009 -0.00011 0.00000 0.00007 0.00000 0.00007 -0.00007 0.00005 -0.00007 0.00005 -0.00010 -0.00013 -0.00002 -0.00006 0.00006 0.00008 -0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00008 0.00013 -0.00004 0.00000 0.00000 0.00010 0.00003 0.00013 -0.00004 0.00003 -0.00006 0.00001 0.00006 -0.00004 0.00008 -0.00002 -0.00003 -0.00010 -0.00007 -0.00014 3.10214 3.09683 3.48671 3.48671 2.67729 2.67730 2.82207 2.59150 2.82519 2.59151 2.82519 2.06122 2.06122 2.68583 2.68299 2.68299 2.68583 2.07968 2.08323 2.07968 2.66525 2.07144 2.66833 2.07045 2.66833 2.07045 2.66525 2.07144 2.67495 2.07003 2.67191 2.06967 2.67191 2.06967 2.67495 2.07003 2.07006 2.07006 2.07217 1.91300 1.91300 1.91864 1.91864 1.69004 2.13010 2.06991 2.06995 2.15805 2.05359 2.07025 2.15804 2.05361 2.07023 2.11820 1.99201 2.17273 2.11820 1.99201 2.17273 2.10868 2.09361 2.07990 2.09361 2.10869 2.07989 1.90327 1.96894 1.90325 1.89516 1.89690 1.89515 2.10089 2.08704 2.09476 2.10053 2.08119 2.10135 2.10052 2.08119 2.10135 2.10089 2.08704 2.09475 2.09723 2.09105 2.09485 2.09755 2.08973 2.09590 2.09755 2.08973 2.09590 2.09723 2.09105 2.09485 2.09026 2.09618 2.09674 2.09026 2.09674 2.09618 -1.46418 1.65449 2.51146 -0.65306 0.51972 -2.64480 1.46419 -1.65451 -2.51145 0.65304 -0.51971 2.64478 -0.32560 2.76038 2.63941 -0.55780 0.32561 -2.76034 -2.63939 0.55785 -2.52005 1.65598 -0.45115 0.45112 -1.65603 2.52002 -0.18134 2.98564 3.01637 -0.09984 -0.84059 2.34931 2.24827 -0.84501 0.18132 -2.98563 -3.01642 0.09982 -2.34920 0.84076 0.84516 -2.24807 -3.09511 0.01254 -0.00145 3.10620 3.09750 -0.06107 0.00342 3.12803 -3.09748 0.06111 -0.00346 -3.12805 3.09508 -0.01255 0.00148 -3.10615 -0.00206 3.12818 -3.10955 0.02068 0.00192 -3.13619 3.12631 -0.01180 -0.00190 3.13620 -3.12631 0.01179 0.00205 -3.12818 3.10953 -0.02070 0.00360 -3.14038 -3.12661 0.01259 0.00163 3.14082 3.13972 -0.00427 -0.00162 -3.14083 -3.13972 0.00427 -0.00361 3.14038 3.12659 -0.01260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000017 0.002744 0.000659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249149e-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 1 1 1 1 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 7 8 5 6 11 7 9 8 10 22 23 12 14 13 15 24 25 26 16 27 17 28 18 29 19 30 20 31 21 32 20 33 21 34 35 36 1.6414 1.6388 1.8453 1.8453 1.4168 1.4167 1.4934 1.3713 1.4951 1.3713 1.4951 1.0907 1.0907 1.4212 1.4198 1.4198 1.4212 1.1005 1.1024 1.1005 1.4104 1.0962 1.412 1.0956 1.412 1.0956 1.4104 1.0962 1.4155 1.0954 1.4139 1.0952 1.4139 1.0952 1.4155 1.0954 1.0954 1.0954 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 7 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 5 5 12 6 6 13 4 4 4 24 24 25 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 3 7 8 7 8 8 6 11 11 7 9 9 8 10 10 5 22 22 6 23 23 12 14 14 13 15 15 24 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 118.7265 109.6007 109.6009 109.9315 109.9313 96.8447 122.0538 118.5959 118.5927 123.6537 117.6592 118.6128 123.6545 117.6571 118.6142 121.352 114.1274 124.5064 121.3514 114.1277 124.5066 120.8188 119.9521 119.1718 119.9526 120.818 119.1723 109.052 112.8085 109.0531 108.584 108.6796 108.5847 120.371 119.5804 120.0201 120.3496 119.2452 120.398 120.3498 119.2452 120.3978 120.3708 119.5804 120.0205 120.1631 119.8091 120.0247 120.1805 119.7314 120.0879 120.1805 119.7314 120.0878 120.1631 119.8091 120.0247 119.7632 120.0998 120.1368 119.7633 120.1368 120.0998 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 2 2 3 3 8 8 2 2 3 3 7 7 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 22 5 22 5 22 6 23 6 23 6 23 7 9 7 9 8 10 8 10 24 25 26 24 25 26 1 22 1 22 12 14 12 14 1 23 1 23 13 15 13 15 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 -83.9061 94.7819 143.8856 -37.4264 29.7597 -151.5523 83.9054 -94.7805 -143.8863 37.4278 -29.7603 151.5539 -18.6517 158.1646 151.2329 -31.9507 18.651 -158.1685 -151.234 31.9465 -144.3891 94.8808 -25.8508 25.8504 -94.8797 144.3886 -10.3789 171.0742 172.8333 -5.7136 -48.2097 134.5664 128.7717 -48.4522 10.3802 -171.0752 -172.8288 5.7157 -134.5775 48.1938 48.4381 -128.7906 -177.3368 0.7228 -0.0915 177.9681 177.4709 -3.5009 0.2012 179.2295 -177.4725 3.4977 -0.1982 -179.228 177.3388 -0.7222 0.0888 -177.9723 -0.1119 179.239 -178.1629 1.188 0.1066 -179.6946 179.1252 -0.676 -0.1079 179.6932 -179.1249 0.6763 0.1126 -179.2387 178.165 -1.1862 0.2064 -179.9363 -179.143 0.7143 0.096 179.9543 179.8965 -0.2452 -0.0968 -179.954 -179.8972 0.2456 -0.2053 179.9363 179.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.25239999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,7,8,9,10,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36SO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74087 1.22763 0.97428 1.00667 1.14733 0.41042 1.80024 1.79988 1.80095 0.20825 0.20796 0.20705 0.75746 0.74952 0.76516 0.49063 0.38887 0.27476 1.13255 0.85909 0.95408 1.02147 1.22111 1.16780 1.01592 0.48795 0.40799 0.31266 1.13254 0.85909 0.95371 1.02563 1.22611 1.15917 1.02190 0.48855 0.40270 0.31590 1.15916 0.83109 0.81799 0.73302 0.95846 0.96081 1.16299 0.03989 0.12954 0.42903 1.17436 0.81394 0.76415 0.28890 0.84395 0.93400 0.80553 -0.13031 -0.07549 0.21640 1.17436 0.81394 0.76415 0.28890 0.84395 0.93400 0.80553 -0.13031 -0.07550 0.21640 1.17412 0.81400 0.73904 0.62530 0.92219 0.91531 0.89257 0.24062 0.03136 0.26125 1.17412 0.81400 0.73904 0.62530 0.92219 0.91531 0.89257 0.24062 0.03136 0.26124 1.17430 0.81383 0.75027 0.45399 0.87009 0.83046 0.92408 -0.03579 0.12396 -0.15020 1.17430 0.81383 0.75027 0.45399 0.87008 0.83047 0.92408 -0.03579 0.12394 -0.15019 1.17423 0.81429 0.73158 0.72973 0.98183 0.75190 0.95765 0.21066 0.07623 0.21266 1.17436 0.81398 0.75373 0.53729 0.88762 0.81526 0.92439 0.13341 0.15565 0.17814 1.17437 0.81398 0.75328 0.54263 0.87711 0.82455 0.92386 0.09551 0.19032 0.18256 1.17437 0.81398 0.75328 0.54263 0.87711 0.82454 0.92386 0.09550 0.19032 0.18256 1.17436 0.81398 0.75373 0.53729 0.88761 0.81526 0.92440 0.13342 0.15564 0.17815 1.17439 0.81412 0.75684 0.51140 0.87558 0.81502 0.92991 0.05512 0.18977 0.09944 1.17439 0.81412 0.75683 0.51148 0.88061 0.81028 0.92907 0.10082 0.13942 0.10080 1.17439 0.81412 0.75683 0.51148 0.88062 0.81028 0.92906 0.10082 0.13943 0.10080 1.17439 0.81412 0.75684 0.51140 0.87557 0.81502 0.92991 0.05513 0.18976 0.09944 1.17440 0.81414 0.75682 0.52647 0.89292 0.81817 0.90634 0.16728 0.19496 -0.01832 1.17440 0.81414 0.75682 0.52647 0.89291 0.81817 0.90634 0.16729 0.19495 -0.01832 0.50142 0.19760 0.50142 0.19760 0.50857 0.22947 0.51270 0.24051 0.50857 0.22947 0.51728 0.22530 0.51551 0.22049 0.51551 0.22049 0.51728 0.22529 0.51790 0.24392 0.51764 0.24310 0.51764 0.24310 0.51790 0.24392 0.51778 0.24340 0.51778 0.24340 0.0000 10.2297 0.3864 10.2370 -103.3352 -161.1470 -127.4876 -0.0006 -0.0002 -3.3972 27.3213 -30.4904 3.1690 -0.0006 -0.0002 -3.3972 0.0075 208.7616 -0.8605 0.0008 79.5866 17.5641 0.0009 64.3439 -6.4221 -0.0008 -5633.3861 -3496.4447 -687.1840 0.0133 0.0249 0.0069 -25.3450 0.0231 -27.9392 -1340.5388 -1028.4637 -701.6749 -24.3344 0.0077 0.0028 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 0 282.25239999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,7,8,9,10,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36SO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641415 0.000000 1.638769 2.822322 0.000000 3.151338 3.827870 4.530498 0.000000 2.814047 3.612000 4.047019 1.416755 0.000000 2.814038 3.611989 4.047013 1.416745 2.478880 0.000000 1.845300 2.851587 2.855250 2.457852 1.371321 2.953665 0.000000 1.845301 2.851591 2.855246 2.457851 2.953674 1.371319 2.760781 0.000000 4.194858 4.886476 5.277110 2.491780 1.495070 3.787119 2.465645 4.423040 0.000000 4.194855 4.886438 5.277135 2.491741 3.787108 1.495067 4.423036 2.465659 4.884061 0.000000 4.501804 4.834395 5.973985 1.493355 2.502517 2.502467 3.742563 3.742532 2.917186 2.917038 0.000000 5.270394 6.130906 6.245218 3.053281 2.536216 4.283375 3.615687 5.132547 1.421241 5.049309 3.172467 0.000000 4.772897 5.171352 5.796215 3.666527 4.950808 2.524005 5.420678 3.030017 6.144626 1.419775 3.947907 6.416883 0.000000 4.772951 5.171393 5.796297 3.666497 2.524002 4.950785 3.030075 5.420696 1.419775 6.144563 3.947912 2.450062 7.317738 0.000000 5.270462 6.130862 6.245404 3.053112 4.283290 2.536201 5.132557 3.615793 5.049178 1.421239 3.172021 4.806437 2.450066 6.416677 0.000000 6.549952 7.341074 7.459421 4.419185 3.829143 5.684013 4.799197 6.533345 2.456846 6.387709 4.310848 1.410395 7.751132 2.826468 6.016850 0.000000 6.158896 6.563181 7.090327 4.863349 6.202954 3.822204 6.763219 4.377160 7.284288 2.456716 4.908836 7.366545 1.412019 8.511799 2.826090 8.632971 0.000000 6.158923 6.563222 7.090354 4.863354 3.822205 6.202951 4.377180 6.763231 2.456719 7.284256 4.908922 2.826086 8.511843 1.412018 7.366350 2.447425 9.628290 0.000000 6.550021 7.341030 7.459616 4.419037 5.683933 3.829131 6.533356 4.799297 6.387580 2.456842 4.310422 6.016867 2.826471 7.750912 1.410396 7.118239 2.447427 8.632760 0.000000 6.931350 7.529833 7.832885 5.170504 4.334510 6.513557 5.111015 7.242174 2.840214 7.391943 5.062462 2.449315 8.705305 2.449552 7.199428 1.415510 9.685769 1.413914 8.359493 0.000000 6.931375 7.529788 7.832981 5.170426 6.513516 4.334501 7.242173 5.111059 7.391893 2.840208 5.062201 7.199543 2.449553 8.705166 2.449316 8.359610 1.413915 9.685657 1.415510 9.535846 0.000000 2.498071 3.422634 3.008331 3.462670 2.182875 4.017692 1.090747 3.722962 2.738780 5.469612 4.661452 3.885340 6.486495 2.913754 6.095590 4.855202 7.821795 4.122038 7.499582 4.956406 8.266303 0.000000 2.498075 3.422631 3.008339 3.462669 4.017705 2.182876 3.722971 1.090747 5.469614 2.738811 4.661404 6.095562 2.913643 6.486522 3.885540 7.499552 4.122002 7.821812 4.855401 8.266297 4.956502 4.589554 0.000000 4.774602 4.885250 6.298185 2.124668 3.337350 2.589309 4.407688 3.806602 3.962875 2.639871 1.100526 4.268421 3.325067 4.913529 3.101672 5.386426 4.208153 5.910016 4.034752 6.115631 4.510469 5.408128 4.586897 0.000000 5.322906 5.841688 6.677496 2.172967 3.090138 3.090080 4.415873 4.415829 3.164861 3.164701 1.102408 2.905039 4.304616 4.304648 2.904526 3.911663 5.037500 5.037618 3.911161 4.877867 4.877560 5.259367 5.259303 1.788788 0.000000 4.774650 4.885289 6.298239 2.124681 2.589399 3.337321 3.806686 4.407690 2.640092 3.962732 1.100525 3.102204 4.913522 3.325108 4.267974 4.035274 5.909913 4.208290 5.385962 4.510812 6.115332 4.587009 5.408114 1.788329 1.788794 0.000000 5.297695 6.304925 6.225668 2.848645 2.748313 3.856651 3.865552 4.805775 2.181645 4.379852 3.009765 1.096154 5.784831 3.442888 3.923701 2.176630 6.619321 3.921901 5.075292 3.442336 6.325376 4.305834 5.665147 4.027794 2.511812 3.307853 0.000000 4.386883 4.523155 5.417475 3.912389 5.069215 2.723591 5.334264 2.845476 6.383643 2.176258 4.314673 6.876090 1.095633 7.427004 3.440531 8.238501 2.181705 8.703898 3.922025 9.065403 3.444462 6.387634 2.638002 3.637205 4.896294 5.139678 6.376028 0.000000 4.387008 4.523196 5.417704 3.912288 2.723583 5.069152 2.845631 5.334297 2.176257 6.383512 4.314516 3.440529 7.426918 1.095633 6.875830 3.922022 8.703761 2.181703 8.238215 3.444460 9.065176 2.638317 6.387688 5.139500 4.896178 3.637035 4.344786 7.373773 0.000000 5.297808 6.304882 6.225955 2.848379 3.856505 2.748293 4.805795 3.865710 4.379601 2.181644 3.009130 3.923531 3.442892 5.784518 1.096156 5.075096 3.921907 6.618997 2.176636 6.325101 3.442341 5.665199 4.306117 3.307193 2.511033 4.027159 2.952958 4.344787 6.375695 0.000000 7.412989 8.288187 8.270221 5.117873 4.707502 6.294684 5.714807 7.218536 3.447520 6.803767 4.907866 2.173748 8.181140 3.921820 6.211549 1.095412 8.925564 3.440768 7.165424 2.180669 8.481161 5.801639 8.123429 5.938058 4.288654 4.760515 2.503425 8.781801 5.017396 5.202680 0.000000 6.792390 7.032670 7.675685 5.786009 7.109547 4.696525 7.584578 5.079156 8.246727 3.446532 5.814021 8.403324 2.174213 9.424712 3.921304 9.677316 1.095221 10.575998 3.441309 10.693101 2.179753 8.646158 4.691590 5.010904 6.017842 6.757316 7.688337 2.509602 9.541441 5.017113 9.993127 0.000000 6.792444 7.032708 7.675777 5.785980 4.696522 7.109523 5.079209 7.584595 3.446534 8.246657 5.814029 3.921300 9.424713 2.174213 8.403088 3.441307 10.575946 1.095221 9.677052 2.179752 10.692931 4.691698 8.646186 6.757333 6.017884 5.010937 5.017107 9.541543 2.509599 7.687984 4.347872 11.492350 0.000000 7.413091 8.288143 8.270495 5.117685 6.294575 4.707488 7.218556 5.714940 6.803574 3.447516 4.907340 6.211484 3.921823 8.180848 2.173749 7.165325 3.440770 8.925260 1.095412 8.480939 2.180670 8.123477 5.801897 4.759903 4.288022 5.937467 5.202805 5.017399 8.781454 2.503432 7.044251 4.347875 9.992767 0.000000 8.006158 8.583087 8.865070 6.241862 5.429857 7.587381 6.177761 8.333280 3.935642 8.415711 6.044903 3.441561 9.734350 3.442243 8.142385 2.181489 10.669600 2.180449 9.241462 1.095428 10.451668 5.954845 9.351925 7.076631 5.780714 5.460519 4.346738 10.122768 4.350410 7.235190 2.513018 11.684216 2.512958 9.280176 0.000000 8.006189 8.583043 8.865181 6.241779 7.587336 5.429849 8.333280 6.177810 8.415652 3.935636 6.044631 8.142496 3.442243 9.734194 3.441561 9.241576 2.180449 10.669471 2.181489 10.451656 1.095428 9.351935 5.954949 5.460170 5.780392 7.076307 7.235466 4.350413 10.122522 4.346743 9.280403 2.512959 11.684022 2.513018 11.329596 0.000000 0.3637157 0.2070374 0.1430883 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11241 LenP2D= 35701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1258.00317707748 -1257.63473276789 0.368444309584 -1258.26043285936 -0.625700091467 -1258.24001473150 0.020418127861 -1258.50104791056 -0.261033179064 -1258.56850651002 -0.067458599458 -1258.57696989039 -0.008463380369 -1258.57844031644 -0.001470426053 -1258.57864258982 -0.000202273376 -1258.57866093567 -0.000018345851 -1258.57866269198 -0.000001756308 -1258.57884643073 -0.000183738749 -1258.57884707290 -0.000000642167 -1258.57884692276 0.000000150137 -1258.57884718837 -0.000000265607 -1258.57884720045 -0.000000012083 -1258.57884720128 -0.000000000833 -1258.57884720138 -0.000000000098 -1258.57884720143 -0.000000000050 -1258.57884720 19 1.255310546198e+03 -6.433759233548e+03 2.177059592482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.83137933e-06 4.02466714e+00 1.52007197e-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 16 8 8 7 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 0.000000464 0.106884845 -0.002406854 0.000000259 -0.094624879 0.159732353 -0.000000663 -0.098799625 -0.155366671 0.000004373 0.005225013 0.001396503 -0.013097583 0.029631006 0.004395238 0.013096675 0.029628769 0.004396169 0.048341570 0.012745471 -0.003948169 -0.048342055 0.012745427 -0.003948023 -0.008932880 -0.010065350 -0.000056156 0.008929769 -0.010066842 -0.000056965 0.000001172 0.005145343 0.003341502 -0.003399686 0.000660081 -0.006400696 0.000842597 -0.004515396 0.007014292 -0.000843056 -0.004515278 0.007015381 0.003398486 0.000660440 -0.006401044 0.002959111 0.005111606 -0.009570831 -0.006422697 0.001259667 0.009329482 0.006423340 0.001259603 0.009329137 -0.002959389 0.005111491 -0.009569819 0.009536297 0.006457237 0.000412851 -0.009535416 0.006457601 0.000412066 -0.002986407 -0.002053894 -0.000290859 0.002986388 -0.002053925 -0.000290842 0.001031521 -0.003829210 -0.003085830 0.000000131 0.001864405 -0.000133595 -0.001031242 -0.003833274 -0.003086296 -0.002340268 -0.000760828 -0.003054573 0.001483354 -0.001626731 0.002197230 -0.001483296 -0.001626222 0.002196658 0.002339963 -0.000761151 -0.003054882 0.001303489 0.001673203 -0.003356988 -0.002161994 0.000322054 0.003144723 0.002161738 0.000321936 0.003144253 -0.001303705 0.001673403 -0.003357356 0.003387286 0.002146874 -0.000010753 -0.003387643 0.002147131 -0.000010634 0.159732353 0.028649169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.65566514725 -1258.65570239089 -0.000037243644 -1258.65567931057 0.000023080316 -1258.65570295446 -0.000023643884 -1258.65570432252 -0.000001368060 -1258.65570434917 -0.000000026650 -1258.65570435055 -0.000000001383 -1258.65570435059 -0.000000000042 -1258.65570435060 -0.000000000001 -1258.65570435062 -0.000000000027 -1258.65570435 10 1.253320988708e+03 -6.360676463591e+03 2.141970686800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.279830 -18.735643 -18.735393 -14.076676 -9.987292 -9.987288 -9.952352 -9.947011 -9.947003 -9.936347 -9.936342 -9.933958 -9.933949 -9.931638 -9.931636 -9.931227 -9.931226 -9.930990 -9.930987 -9.929797 -9.929796 -7.871666 -5.890797 -5.890109 -5.888987 -0.946551 -0.917004 -0.845262 -0.810598 -0.801435 -0.757728 -0.751617 -0.709429 -0.700465 -0.699827 -0.683139 -0.669442 -0.616463 -0.612886 -0.572178 -0.570645 -0.561381 -0.552999 -0.503929 -0.500262 -0.484355 -0.483884 -0.454701 -0.444726 -0.435629 -0.425694 -0.422170 -0.415109 -0.411572 -0.411051 -0.397473 -0.396421 -0.392197 -0.391756 -0.375898 -0.375861 -0.356991 -0.347566 -0.338973 -0.330400 -0.329694 -0.326110 -0.320859 -0.280067 -0.255602 -0.251952 -0.251261 -0.241662 -0.226515 -0.223321 -0.214107 -0.209961 -0.195727 -0.090464 -0.087957 -0.062813 -0.062545 -0.040816 -0.037682 -0.025602 0.014881 0.016600 0.045278 0.048647 0.067880 0.073642 0.078367 0.086446 0.096743 0.098985 0.110206 0.113748 0.117384 0.119357 0.121916 0.126388 0.138811 0.144544 0.145695 0.149645 0.164066 0.164347 0.176108 0.192379 0.193797 0.196305 0.202826 0.215166 0.219128 0.225979 0.239938 0.241888 0.251657 0.255486 0.257614 0.271203 0.274477 0.278111 0.287701 0.296754 0.302138 0.313651 0.313955 0.317542 0.326116 0.327953 0.342544 0.344355 0.348646 0.350345 0.351117 0.359235 0.364086 0.372728 0.378632 0.379476 0.381311 0.387379 0.391202 0.399517 0.400844 0.404045 0.414339 0.415350 0.429436 0.433608 0.454855 0.461976 0.471142 0.477828 0.478343 0.486137 0.497417 0.507815 0.515747 0.528808 0.532092 0.547931 0.578261 0.587554 0.591998 0.592537 0.602133 0.606659 0.607267 0.617023 0.622774 0.639446 0.645741 0.652487 0.681599 0.699326 0.708343 0.712207 0.730116 0.733309 0.755967 0.756744 0.799060 0.803230 0.835563 0.842651 0.863254 0.883225 0.895987 0.896722 0.900528 0.914258 0.944846 0.946482 0.956117 0.970622 0.985422 0.992281 1.005439 1.021159 1.037113 1.085682 1.087274 1.104166 1.121408 1.125631 1.139807 1.164411 1.164438 1.187749 1.226285 1.233327 1.238019 1.249903 1.272676 1.330623 1.377441 1.397056 1.470828 1.481421 1.508141 1.511155 5.096269 5.121292 5.148151 7.408842 22.257477 22.306605 22.457203 22.477633 22.529656 22.532451 22.534152 22.562099 22.573897 22.621748 22.629729 22.648108 22.661756 22.672915 22.681616 22.748278 22.758063 31.511910 41.437022 41.460845 191.655044 121.098221 29.119837 29.119579 22.046553 15.955817 15.956068 15.957100 15.953537 15.954465 15.951807 15.952278 15.953896 15.954812 15.955608 15.955880 15.956078 15.956144 15.954411 15.954774 15.955835 15.955889 18.406294 17.470488 17.473182 17.475499 2.479435 1.934784 2.850175 1.502716 1.515156 1.606403 1.830426 1.701987 1.606881 1.619016 1.701833 1.880960 1.559836 1.858841 1.498241 1.476382 1.774865 1.549517 1.168605 1.417798 1.400977 1.174411 1.514777 1.246577 1.406438 1.367076 1.653457 1.442195 1.485435 1.273837 1.194330 1.236921 1.294148 1.730296 1.350839 2.184944 1.224734 1.021963 1.391495 1.481848 1.370663 1.373855 1.361315 1.252764 1.257361 1.139676 1.146893 1.292153 1.811938 2.128978 2.156978 2.180948 2.132360 1.715113 1.532815 1.379515 1.398077 3.214714 1.552045 1.949806 2.771778 2.424526 1.165808 1.805351 2.267794 1.665702 1.440249 1.208705 1.538105 1.416854 1.141866 1.155623 1.305617 1.220933 1.171215 1.236029 1.329784 1.303041 1.527292 1.289877 2.209612 1.343181 1.132918 0.928248 1.029507 1.238210 1.096313 1.479177 1.329204 1.420547 1.265627 1.541926 1.357520 1.411823 1.384104 1.387735 1.587685 1.759225 1.556853 1.502969 1.909728 1.414778 1.765871 1.584272 2.034795 1.506345 1.891330 1.868925 1.764815 1.720226 1.504099 1.493018 1.601319 1.905180 1.523437 1.722658 1.671066 2.116449 1.722946 1.690831 2.200118 1.977921 1.967881 1.815216 2.084667 2.247785 2.132143 2.573414 1.453584 1.777358 2.114584 2.105875 2.209951 2.476236 1.976246 2.611305 2.262537 2.270596 1.788178 2.076603 2.102604 2.262962 2.990806 2.284496 3.024367 2.170254 2.278517 2.143116 2.190663 2.381929 2.671385 2.779907 2.515434 2.648520 2.304324 2.619309 2.693964 2.228734 2.580430 2.656401 2.491370 2.850498 2.846311 2.855090 2.932456 2.987620 2.853421 2.903538 2.763484 2.965258 2.941332 2.898302 3.131936 3.022108 3.038609 2.957155 3.080416 2.822783 2.716366 2.669971 2.612137 2.759357 2.642027 2.892876 2.569655 2.677162 3.116579 2.699163 2.666018 2.977490 2.763884 3.183367 2.806221 4.480674 3.097997 2.912841 4.214147 4.589579 13.886572 13.877079 13.814214 29.762884 57.406599 57.406405 57.404121 57.406154 57.404812 57.398001 57.406203 57.402665 57.403069 57.401032 57.404161 57.396494 57.397351 57.395133 57.391647 57.380492 57.381215 80.070233 105.857609 105.856171 495.405563 1.253320988708D+03 PT5505.900S 2018-04-12T21:11:21.000+02:00 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 S O O N 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 1.042105 -0.580613 -0.585292 -0.221972 0.364555 0.364558 -0.615744 -0.615753 0.245004 0.245017 -0.640765 -0.373831 -0.378166 -0.378163 -0.373842 -0.221591 -0.217828 -0.217828 -0.221592 -0.233168 -0.233168 0.300978 0.300978 0.261961 0.246794 0.261961 0.257426 0.264003 0.264001 0.257430 0.238180 0.239266 0.239266 0.238180 0.238826 0.238827 0.00000 -9.98729 -9.95235 -9.94701 -9.94700 -9.93635 -9.93634 -9.93396 -9.93395 -9.93164 -9.93164 -9.93123 -9.93123 -9.93099 -9.93099 -9.92980 -9.92980 -7.87167 -5.89080 -5.89011 -5.88899 -0.94655 -0.91700 -0.84526 -0.81060 -0.80143 -0.75773 -0.75162 -0.70943 -0.70046 -0.69983 -0.68314 -0.66944 -0.61646 -0.61289 -0.57218 -0.57064 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1.17439 0.81398 0.75271 0.55315 0.92748 0.84471 0.83757 0.16763 0.13608 0.16774 1.17440 0.81401 0.75409 0.56355 0.89788 0.86226 0.84629 0.04656 0.21344 0.21488 1.17440 0.81401 0.75409 0.56354 0.89788 0.86222 0.84635 0.04656 0.21343 0.21489 1.17439 0.81398 0.75271 0.55315 0.92749 0.84475 0.83752 0.16761 0.13604 0.16777 1.17442 0.81414 0.75625 0.52445 0.90069 0.85883 0.84519 -0.02906 0.19446 0.18629 1.17442 0.81414 0.75619 0.52731 0.92443 0.84413 0.83530 0.12849 0.07666 0.13689 1.17442 0.81414 0.75619 0.52730 0.92442 0.84409 0.83535 0.12849 0.07673 0.13683 1.17442 0.81414 0.75625 0.52446 0.90069 0.85888 0.84513 -0.02908 0.19446 0.18632 1.17443 0.81416 0.75759 0.53666 0.92080 0.85112 0.82549 0.10822 0.13687 0.10371 1.17443 0.81416 0.75759 0.53666 0.92081 0.85116 0.82544 0.10821 0.13682 0.10379 0.50275 0.19992 0.50275 0.19991 0.51034 0.22843 0.51413 0.24013 0.51034 0.22843 0.51584 0.23943 0.51298 0.21859 0.51298 0.21859 0.51584 0.23943 0.51527 0.25080 0.51477 0.24887 0.51477 0.24887 0.51527 0.25080 0.51490 0.24798 0.51490 0.24798 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 S O O N 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 0.900855 -0.552380 -0.556196 -0.259343 0.421696 0.421750 -0.627061 -0.627098 0.288542 0.288526 -0.632326 -0.375440 -0.387379 -0.387372 -0.375407 -0.225649 -0.217968 -0.217965 -0.225672 -0.229058 -0.229059 0.297331 0.297332 0.261229 0.245747 0.261224 0.244728 0.268436 0.268433 0.244728 0.233931 0.236359 0.236359 0.233932 0.237117 0.237117 0.00000 -2.25811078e-05 3.96918906e+00 -7.84132752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 10.0887 -1.9931 10.2837 -98.1223 -158.1378 -137.7923 0.0006 -0.0006 1.4746 33.2285 -26.7870 -6.4415 0.0006 -0.0006 1.4746 -0.0020 233.2638 -70.7267 -0.0064 53.2869 5.4491 0.0115 66.7272 -59.4221 -0.0017 -5265.6057 -3765.8865 -794.1787 0.0528 0.0555 -0.0122 365.3164 0.0623 423.9654 -1396.5014 -1170.0691 -708.8942 3.7986 0.0229 0.0249 0 -1258.6557044 4.233E-9 3.161E-5 24.7045557,-19.9154917,-4.789064,0.0004504,-0.000415,1.0963266 C01 [X(C17H15N1O2S1)] -0.0000226 3.9691891 -0.7841328 @ -0.000001080 -0.000010047 -0.000151132 -0.000000240 -0.000030045 0.000123568 0.000000352 0.000051208 0.000034948 0.000003536 -0.000001181 0.000018447 0.000039851 0.000063592 -0.000011316 -0.000046915 0.000063349 -0.000009711 -0.000108522 -0.000069845 0.000012820 0.000109178 -0.000072798 0.000013554 -0.000009529 -0.000060643 0.000025999 0.000012180 -0.000061474 0.000026810 0.000005128 0.000010877 -0.000013814 0.000016621 0.000043793 -0.000015999 0.000001318 0.000005075 -0.000012606 -0.000003176 0.000006705 -0.000008898 -0.000022556 0.000044219 -0.000020025 -0.000017609 0.000000267 0.000000825 -0.000002985 0.000002574 -0.000004640 0.000003770 0.000003107 -0.000004324 0.000018639 -0.000000412 0.000000397 0.000006701 -0.000008395 0.000003931 -0.000006555 -0.000007966 0.000004601 0.000012702 0.000023156 -0.000012476 -0.000011873 0.000022986 -0.000013015 -0.000000185 -0.000003754 -0.000004470 0.000001873 -0.000003179 0.000010368 0.000002820 -0.000005165 -0.000005116 -0.000005954 0.000001924 0.000003014 0.000004683 -0.000002594 -0.000001310 -0.000004708 -0.000003772 -0.000001974 0.000002580 0.000000168 0.000001214 -0.000001566 -0.000004308 -0.000002389 -0.000000934 0.000004622 -0.000000299 0.000001046 0.000004269 -0.000000479 0.000001441 -0.000004174 -0.000002261 0.000002855 -0.000001012 0.000007919 -0.000002889 -0.000001127 0.000007838 282.25239999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,7,8,9,10,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36SO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290009 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,7,8,9,10,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36SO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24062.inp" -scrdir="/scratch/" chk=000290009-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 000290009 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000058 0.032758 0.011757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.720180e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.7290877681 248 576 248 78 78 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 36 36 36 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 0 282.25239999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,7,8,9,10,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36SO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641416 0.000000 1.638770 2.822323 0.000000 3.151337 3.827870 4.530498 0.000000 2.814047 3.612001 4.047019 1.416755 0.000000 2.814038 3.611989 4.047013 1.416745 2.478880 0.000000 1.845300 2.851587 2.855250 2.457851 1.371320 2.953664 0.000000 1.845301 2.851591 2.855247 2.457850 2.953674 1.371319 2.760780 0.000000 4.194857 4.886476 5.277110 2.491780 1.495070 3.787119 2.465645 4.423039 0.000000 4.194855 4.886438 5.277135 2.491740 3.787108 1.495067 4.423035 2.465659 4.884061 0.000000 4.501803 4.834395 5.973985 1.493354 2.502517 2.502467 3.742563 3.742531 2.917186 2.917038 0.000000 5.270393 6.130906 6.245218 3.053281 2.536216 4.283375 3.615686 5.132547 1.421241 5.049309 3.172467 0.000000 4.772898 5.171353 5.796216 3.666526 4.950808 2.524005 5.420678 3.030017 6.144626 1.419776 3.947907 6.416883 0.000000 4.772951 5.171393 5.796297 3.666497 2.524002 4.950785 3.030076 5.420696 1.419776 6.144563 3.947913 2.450063 7.317738 0.000000 5.270461 6.130863 6.245404 3.053112 4.283290 2.536202 5.132557 3.615793 5.049177 1.421239 3.172020 4.806437 2.450066 6.416677 0.000000 6.549951 7.341074 7.459420 4.419185 3.829143 5.684013 4.799197 6.533345 2.456846 6.387708 4.310848 1.410395 7.751132 2.826469 6.016850 0.000000 6.158896 6.563182 7.090328 4.863349 6.202955 3.822205 6.763219 4.377160 7.284288 2.456717 4.908836 7.366545 1.412019 8.511800 2.826091 8.632971 0.000000 6.158923 6.563222 7.090354 4.863354 3.822204 6.202950 4.377180 6.763231 2.456719 7.284256 4.908922 2.826086 8.511843 1.412018 7.366349 2.447424 9.628290 0.000000 6.550020 7.341030 7.459616 4.419036 5.683932 3.829130 6.533355 4.799296 6.387579 2.456841 4.310421 6.016867 2.826470 7.750912 1.410395 7.118239 2.447427 8.632759 0.000000 6.931350 7.529833 7.832885 5.170505 4.334509 6.513557 5.111015 7.242174 2.840215 7.391943 5.062462 2.449315 8.705305 2.449553 7.199428 1.415509 9.685769 1.413914 8.359493 0.000000 6.931375 7.529789 7.832981 5.170426 6.513517 4.334502 7.242173 5.111060 7.391894 2.840209 5.062201 7.199543 2.449552 8.705166 2.449317 8.359610 1.413915 9.685657 1.415511 9.535846 0.000000 2.498070 3.422634 3.008330 3.462670 2.182875 4.017691 1.090747 3.722962 2.738780 5.469611 4.661452 3.885340 6.486496 2.913755 6.095590 4.855203 7.821796 4.122038 7.499581 4.956407 8.266304 0.000000 2.498075 3.422631 3.008339 3.462668 4.017705 2.182875 3.722970 1.090747 5.469614 2.738811 4.661404 6.095561 2.913643 6.486522 3.885540 7.499551 4.122002 7.821811 4.855400 8.266297 4.956502 4.589554 0.000000 4.774602 4.885250 6.298185 2.124668 3.337351 2.589310 4.407687 3.806602 3.962875 2.639872 1.100525 4.268421 3.325068 4.913529 3.101672 5.386426 4.208153 5.910015 4.034752 6.115630 4.510470 5.408129 4.586897 0.000000 5.322905 5.841688 6.677495 2.172967 3.090138 3.090080 4.415872 4.415829 3.164860 3.164701 1.102409 2.905039 4.304616 4.304648 2.904525 3.911663 5.037500 5.037618 3.911160 4.877866 4.877560 5.259367 5.259303 1.788788 0.000000 4.774649 4.885289 6.298239 2.124681 2.589399 3.337321 3.806685 4.407690 2.640092 3.962732 1.100525 3.102204 4.913522 3.325108 4.267974 4.035275 5.909913 4.208290 5.385962 4.510812 6.115332 4.587009 5.408113 1.788329 1.788794 0.000000 5.297695 6.304925 6.225667 2.848646 2.748313 3.856651 3.865552 4.805775 2.181645 4.379851 3.009766 1.096154 5.784831 3.442888 3.923700 2.176630 6.619321 3.921900 5.075291 3.442336 6.325377 4.305834 5.665147 4.027794 2.511812 3.307853 0.000000 4.386883 4.523155 5.417475 3.912389 5.069216 2.723591 5.334263 2.845476 6.383643 2.176259 4.314673 6.876090 1.095634 7.427004 3.440532 8.238502 2.181706 8.703899 3.922025 9.065403 3.444463 6.387634 2.638002 3.637206 4.896294 5.139678 6.376028 0.000000 4.387008 4.523196 5.417704 3.912288 2.723582 5.069152 2.845632 5.334297 2.176258 6.383512 4.314517 3.440529 7.426918 1.095633 6.875830 3.922022 8.703762 2.181703 8.238215 3.444461 9.065177 2.638317 6.387688 5.139500 4.896178 3.637035 4.344786 7.373773 0.000000 5.297808 6.304883 6.225955 2.848380 3.856506 2.748293 4.805795 3.865709 4.379601 2.181644 3.009130 3.923532 3.442892 5.784519 1.096155 5.075096 3.921907 6.618997 2.176635 6.325101 3.442342 5.665199 4.306117 3.307193 2.511033 4.027160 2.952958 4.344788 6.375696 0.000000 7.412989 8.288187 8.270221 5.117874 4.707502 6.294684 5.714807 7.218536 3.447521 6.803767 4.907866 2.173749 8.181140 3.921821 6.211548 1.095412 8.925564 3.440767 7.165424 2.180669 8.481161 5.801639 8.123428 5.938058 4.288654 4.760515 2.503426 8.781801 5.017397 5.202680 0.000000 6.792390 7.032670 7.675685 5.786008 7.109548 4.696525 7.584577 5.079156 8.246727 3.446532 5.814021 8.403324 2.174213 9.424712 3.921304 9.677317 1.095221 10.575998 3.441309 10.693101 2.179753 8.646158 4.691590 5.010905 6.017842 6.757317 7.688337 2.509603 9.541441 5.017113 9.993128 0.000000 6.792444 7.032707 7.675777 5.785981 4.696522 7.109523 5.079209 7.584595 3.446534 8.246657 5.814029 3.921301 9.424713 2.174212 8.403088 3.441307 10.575947 1.095222 9.677052 2.179753 10.692932 4.691698 8.646186 6.757332 6.017884 5.010937 5.017107 9.541543 2.509599 7.687984 4.347873 11.492350 0.000000 7.413090 8.288143 8.270494 5.117685 6.294575 4.707488 7.218555 5.714939 6.803574 3.447516 4.907341 6.211484 3.921822 8.180848 2.173748 7.165325 3.440770 8.925260 1.095412 8.480939 2.180670 8.123477 5.801897 4.759903 4.288022 5.937468 5.202805 5.017399 8.781454 2.503432 7.044251 4.347874 9.992768 0.000000 8.006158 8.583088 8.865070 6.241863 5.429857 7.587381 6.177762 8.333280 3.935643 8.415711 6.044904 3.441561 9.734350 3.442244 8.142385 2.181489 10.669601 2.180449 9.241462 1.095428 10.451668 5.954846 9.351925 7.076631 5.780715 5.460519 4.346738 10.122769 4.350411 7.235191 2.513018 11.684216 2.512959 9.280176 0.000000 8.006189 8.583044 8.865181 6.241779 7.587337 5.429850 8.333280 6.177810 8.415652 3.935637 6.044631 8.142496 3.442243 9.734194 3.441562 9.241576 2.180449 10.669470 2.181490 10.451656 1.095428 9.351935 5.954949 5.460171 5.780392 7.076307 7.235466 4.350413 10.122522 4.346743 9.280403 2.512959 11.684022 2.513017 11.329596 0.000000 C17H15NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,7,8,9,10,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36SO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s5;s1s6;s5;s6;s4;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3637157 0.2070374 0.1430883 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= 12880 NPrTT= 65465 LenC2= 11241 LenP2D= 35701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1258.05630614925 -1256.70724950935 1.349056639900 -1257.96424426080 -1.256994751453 -1258.39322003696 -0.428975776163 -1258.53739552261 -0.144175485644 -1258.60528067957 -0.067885156965 -1258.64998385552 -0.044703175947 -1258.65279969340 -0.002815837878 -1258.65553639631 -0.002736702914 -1258.65562281560 -0.000086419288 -1258.65564808933 -0.000025273731 -1258.65565095843 -0.000002869098 -1258.65569369266 -0.000042734233 -1258.65569451462 -0.000000821963 -1258.65569409316 0.000000421462 -1258.65569461979 -0.000000526630 -1258.65569464926 -0.000000029470 -1258.65569465808 -0.000000008821 -1258.65569465845 -0.000000000366 -1258.65569465861 -0.000000000162 -1258.65569465861 -0.000000000003 -1258.65569466 21 1.253321162750e+03 -6.360677111569e+03 2.141971166393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408904. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.18D+02 1.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.43D+02 5.58D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.61D+00 1.58D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.54D-03 1.05D-02. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.19D-06 8.81D-05. 14 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.46D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.83D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.178 0.001 259.919 -0.002 15.422 133.554 489.802 0.004 571.738 -0.006 52.664 303.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3368.300S 2018-04-12T21:25:42.000+02:00 -88.27983 -18.73563 -18.73539 -14.07668 -9.98729 -9.98728 -9.95235 -9.94700 -9.94699 -9.93634 -9.93633 -9.93395 -9.93394 -9.93164 -9.93164 -9.93123 -9.93123 -9.93098 -9.93098 -9.92979 -9.92979 -7.87166 -5.89079 -5.89010 -5.88899 -0.94655 -0.91700 -0.84526 -0.81060 -0.80144 -0.75773 -0.75161 -0.70942 -0.70046 -0.69982 -0.68313 -0.66944 -0.61646 -0.61288 -0.57217 -0.57064 -0.56138 -0.55300 -0.50394 -0.50026 -0.48435 -0.48389 -0.45470 -0.44472 -0.43563 -0.42569 -0.42217 -0.41511 -0.41157 -0.41105 -0.39747 -0.39641 -0.39219 -0.39175 -0.37589 -0.37586 -0.35698 -0.34756 -0.33897 -0.33040 -0.32969 -0.32611 -0.32086 -0.28007 -0.25560 -0.25194 -0.25125 -0.24166 -0.22651 -0.22332 -0.21411 -0.20996 -0.19572 -0.09046 -0.08795 -0.06281 -0.06255 -0.04081 -0.03768 -0.02559 0.01488 0.01660 0.04527 0.04865 0.06788 0.07364 0.07836 0.08644 0.09674 0.09899 0.11021 0.11376 0.11739 0.11936 0.12192 0.12640 0.13882 0.14456 0.14571 0.14963 0.16408 0.16435 0.17616 0.19242 0.19384 0.19632 0.20288 0.21517 0.21915 0.22600 0.23996 0.24190 0.25167 0.25548 0.25765 0.27121 0.27456 0.27814 0.28770 0.29676 0.30214 0.31366 0.31397 0.31758 0.32611 0.32796 0.34253 0.34436 0.34867 0.35034 0.35112 0.35923 0.36407 0.37270 0.37859 0.37954 0.38129 0.38740 0.39122 0.39950 0.40085 0.40407 0.41432 0.41531 0.42942 0.43361 0.45485 0.46200 0.47114 0.47782 0.47835 0.48614 0.49743 0.50783 0.51571 0.52878 0.53212 0.54792 0.57826 0.58758 0.59202 0.59253 0.60213 0.60667 0.60726 0.61702 0.62279 0.63950 0.64580 0.65251 0.68161 0.69933 0.70832 0.71223 0.73012 0.73331 0.75599 0.75676 0.79907 0.80323 0.83556 0.84266 0.86327 0.88324 0.89599 0.89672 0.90055 0.91428 0.94484 0.94649 0.95616 0.97063 0.98544 0.99233 1.00553 1.02120 1.03718 1.08571 1.08729 1.10418 1.12143 1.12562 1.13984 1.16445 1.16445 1.18775 1.22632 1.23335 1.23803 1.24992 1.27269 1.33062 1.37744 1.39705 1.47083 1.48141 1.50818 1.51117 5.09627 5.12129 5.14816 7.40885 22.25748 22.30661 22.45721 22.47764 22.52966 22.53245 22.53416 22.56210 22.57390 22.62175 22.62974 22.64811 22.66176 22.67292 22.68162 22.74828 22.75807 31.51191 41.43703 41.46085 191.65505 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 S O O N 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 0.900842 -0.552364 -0.556213 -0.259335 0.421783 0.421837 -0.627099 -0.627136 0.288573 0.288555 -0.632210 -0.375508 -0.387326 -0.387320 -0.375475 -0.225698 -0.218027 -0.218023 -0.225721 -0.229080 -0.229080 0.297350 0.297351 0.261211 0.245695 0.261206 0.244733 0.268421 0.268418 0.244734 0.233943 0.236384 0.236383 0.233944 0.237127 0.237127 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 S O O N C C C C C C C C C C C C C C C C C 0.900842 -0.552364 -0.556213 -0.259335 0.421783 0.421837 -0.329749 -0.329785 0.288573 0.288555 0.135902 -0.130775 -0.118905 -0.118902 -0.130741 0.008245 0.018357 0.018359 0.008223 0.008047 0.008047 0.00000 2.52745513e-05 -4.03466694e+00 3.02855668e-01 2.91177905e+02 5.07595125e-04 2.59918758e+02 -2.47608813e-03 1.54215387e+01 1.33553694e+02 -8.4462 -3.6608 -0.0025 -0.0019 -0.0015 6.4111 32.7454 41.7596 51.4153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7413 41.2860 51.3645 55.0780 70.0645 97.4828 104.8706 105.5095 156.6668 179.9610 201.7352 233.2142 248.0788 260.5770 287.1894 297.6712 324.0148 338.2160 376.9860 407.5369 407.7465 413.1295 451.5299 500.0139 529.7401 596.3157 609.0017 610.8947 613.9846 631.5059 683.4822 691.7510 703.6059 704.3899 720.6789 728.9509 749.2874 761.4925 782.7420 787.3050 798.0403 799.4361 855.9691 858.3265 909.8230 931.2584 932.9482 978.6927 980.2927 981.7933 989.0362 990.8045 1001.5985 1001.9674 1021.1748 1032.7435 1046.6059 1082.6984 1083.6077 1106.7005 1162.3446 1165.0137 1175.4358 1175.7834 1187.4754 1189.9851 1202.1501 1219.8610 1308.1329 1314.4634 1323.4440 1368.6674 1377.2918 1377.6165 1433.2229 1433.6526 1446.4145 1467.0010 1479.2067 1484.3560 1485.9474 1555.3502 1579.5770 1586.5831 1604.9783 1609.1618 1609.7636 3007.8163 3100.9888 3126.8159 3126.8662 3127.0965 3134.5975 3134.5988 3144.8813 3144.9663 3154.9352 3154.9552 3170.0350 3170.1130 3212.3362 3213.4730 4.0658 2.4974 4.9990 7.1661 6.3155 4.0555 4.6170 1.3020 6.7427 3.9168 6.6763 7.9019 6.2052 4.6839 4.3889 4.4481 5.3734 5.2699 6.2947 3.4571 2.8492 6.3462 3.4501 3.7097 5.1155 6.4294 5.5352 7.0205 6.5859 4.9161 4.9184 5.0458 1.9392 2.1358 2.5597 3.4317 1.5488 1.4820 2.8886 2.1235 4.4019 4.0468 1.2435 1.2412 13.0561 1.4050 1.4046 4.2968 1.4372 1.5189 5.3288 5.4210 1.3223 1.3247 2.4157 1.9316 1.5495 1.5752 1.5870 1.3711 3.1417 1.2524 1.0556 1.0553 1.1218 1.1143 2.5830 1.8142 1.8945 1.3497 1.9299 4.3120 7.3778 7.4576 2.2437 2.2332 1.1751 1.0749 2.2392 2.2371 1.1070 8.5474 6.1901 6.2458 8.2506 6.1135 6.1882 1.0350 1.1005 1.0863 1.0931 1.0955 1.0873 1.0873 1.0922 1.0923 1.0966 1.0966 1.1016 1.1016 1.0936 1.0952 0.0026 0.0025 0.0078 0.0128 0.0183 0.0227 0.0299 0.0085 0.0975 0.0747 0.1601 0.2532 0.2250 0.1874 0.2133 0.2322 0.3324 0.3552 0.5271 0.3383 0.2791 0.6382 0.4144 0.5465 0.8458 1.3470 1.2095 1.5437 1.4628 1.1551 1.3537 1.4226 0.5656 0.6244 0.7833 1.0744 0.5123 0.5063 1.0427 0.7755 1.6517 1.5238 0.5368 0.5388 6.3676 0.7179 0.7203 2.4249 0.8137 0.8626 3.0712 3.1355 0.7816 0.7836 1.4842 1.2138 1.0000 1.0879 1.0979 0.9894 2.5009 1.0015 0.8593 0.8595 0.9320 0.9297 2.1993 1.5906 1.9101 1.3740 1.9916 4.7591 8.2457 8.3388 2.7155 2.7043 1.4485 1.3629 2.8867 2.9041 1.4402 12.1826 9.0997 9.2633 12.5220 9.3270 9.4479 5.5171 6.2350 6.2578 6.2969 6.3116 6.2944 6.2944 6.3646 6.3651 6.4309 6.4309 6.5225 6.5228 6.6492 6.6631 0.6272 0.0044 0.7318 1.0506 0.0610 3.2586 1.6119 0.0083 0.2360 3.7011 3.8130 0.9710 6.7405 5.8066 0.0432 14.6624 2.0614 21.0600 16.0625 5.9331 0.0233 16.0107 3.4749 14.0488 2.1831 0.4034 0.7461 1.3280 0.1016 3.6887 0.5944 2.8686 4.1078 50.0129 50.3822 37.8529 88.5184 9.1923 44.7387 1.5697 167.6780 0.4629 0.6837 0.7715 109.3073 0.2674 7.9877 11.2605 1.6236 0.4979 0.6065 0.0823 0.0689 0.0681 43.3930 10.8142 30.4884 4.4696 11.1088 1.0801 28.5196 0.9326 0.3161 0.0501 8.0956 0.4105 11.2704 3.8726 4.5599 0.3133 4.4751 126.0437 4.7111 0.4216 3.2581 12.2368 9.0745 18.4272 6.5215 20.5121 58.8215 21.8440 39.2205 0.2065 112.1920 0.0937 4.7621 37.9452 14.3029 0.4109 21.1171 0.5728 0.0274 0.0941 1.0554 23.4154 4.7928 42.1778 33.0230 11.7050 1.4293 20.0872 16 8 8 7 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 0.00 0.02 0.03 0.00 -0.05 0.05 0.00 0.06 0.06 0.00 0.06 0.06 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.02 -0.02 0.00 0.02 -0.02 0.02 0.00 -0.01 -0.02 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