Gaussian 09 GINC-KIMIK2032 CBGUSER 000212992 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:14,15,16,9,10,8,11,12,13,17,18,7,5,6,3,4,1,2/E:(2,3)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s7;s10;s9;s13;s13;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31450.inp" -scrdir="/scratch/" chk=000212992.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 000212992 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 12 18 17 18 17 39 40 18 41 42 8 9 11 12 10 19 20 14 21 22 13 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 38 1.4635 1.3858 1.464 1.3856 1.2159 1.2159 1.3921 1.014 1.012 1.3921 1.014 1.0119 1.5476 1.5489 1.548 1.5478 1.533 1.1112 1.1075 1.5254 1.1118 1.1075 1.5449 1.1063 1.1082 1.1036 1.107 1.107 1.1031 1.5341 1.5349 1.1188 1.0966 1.0968 1.0967 1.0952 1.0953 1.095 1.0951 1.0955 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 17 17 39 18 18 41 8 8 8 9 9 11 7 7 7 10 10 19 7 7 7 14 14 21 8 8 8 13 13 23 1 1 1 7 7 25 2 2 2 7 7 27 10 10 10 15 15 16 9 9 9 30 30 31 13 13 13 33 33 34 13 13 13 36 36 37 1 1 3 2 2 4 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 40 41 42 42 9 11 12 11 12 12 10 19 20 19 20 20 14 21 22 21 22 22 13 23 24 23 24 24 7 25 26 25 26 26 7 27 28 27 28 28 15 16 29 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 5 5 4 6 6 116.1012 116.1117 116.798 118.5998 114.7842 116.8128 118.6182 114.8003 113.3972 109.8912 106.9513 107.0227 109.7562 109.8157 114.0058 108.336 109.615 109.0503 109.3707 106.162 114.1543 108.2966 109.6659 108.9474 109.3028 106.1622 111.9588 110.4383 109.5419 109.6141 109.2486 105.8491 107.3632 103.9738 109.9929 112.5303 112.1722 110.4285 107.337 109.9877 104.0231 112.1412 112.5659 110.4112 111.3931 109.9395 108.5671 110.3135 108.3795 108.1598 112.0081 110.7486 111.77 107.3312 107.6575 107.0788 111.6681 111.2267 111.4661 107.3084 107.4892 107.4562 111.766 111.1926 111.5336 107.2326 107.5815 107.2974 123.8305 108.9749 127.0744 123.84 108.9857 127.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 18 18 18 12 12 39 39 40 40 41 41 42 42 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 11 11 11 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 10 10 10 16 16 16 29 29 29 10 10 10 15 15 15 29 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 17 17 12 12 12 18 18 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 25 26 3 5 7 27 28 4 6 1 3 1 3 2 4 2 4 10 19 20 10 19 20 10 19 20 14 21 22 14 21 22 14 21 22 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 13 23 24 13 23 24 13 23 24 30 31 32 30 31 32 30 31 32 15 16 29 15 16 29 15 16 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -127.256 113.3037 -4.9441 -3.8242 179.9155 -127.4961 -5.2417 113.0103 -3.7968 179.9363 -160.4539 23.4399 -16.3296 167.5642 -160.548 23.3375 -16.3379 167.5477 53.8219 175.4236 -69.1458 -65.8986 55.7032 171.1337 174.9473 -63.451 51.9796 53.0992 174.6389 -69.9247 174.4432 -64.0171 51.4193 -66.4354 55.1043 170.5407 -60.996 52.8087 178.0562 175.4706 -70.7247 54.5228 56.3876 170.1924 -64.5601 176.2046 55.2996 -69.9281 -60.3889 178.7061 53.4783 57.0016 -63.9034 170.8689 177.9898 -59.5641 56.638 56.7839 179.2301 -64.5678 -58.9096 63.5366 179.7387 -61.2805 178.9366 59.6309 177.5397 57.7568 -61.5489 61.9404 -57.8425 -177.1482 71.3211 -166.0808 -47.9424 -51.5933 71.0047 -170.8569 -167.1582 -44.5601 73.5783 61.605 -178.5435 -58.6407 -60.7778 59.0737 178.9764 -179.0199 -59.1684 60.7343 -60.137 -179.9351 60.341 63.0964 -56.7017 -176.4255 -178.5268 61.6751 -58.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11047 LenP2D= 35213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.60D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00224 0.00252 0.00293 0.00317 0.00391 0.00413 0.00470 0.00644 0.00810 0.01022 0.01418 0.01780 0.01815 0.01865 0.01896 0.01935 0.02334 0.03220 0.03337 0.03530 0.03645 0.04449 0.04656 0.04728 0.04741 0.04775 0.04864 0.05014 0.05091 0.05191 0.05376 0.05389 0.05416 0.05468 0.05516 0.05551 0.05634 0.05742 0.07111 0.07683 0.08518 0.08820 0.08873 0.11485 0.11578 0.12309 0.12489 0.12630 0.13727 0.13939 0.14777 0.15534 0.15887 0.15933 0.15976 0.16000 0.16000 0.16000 0.16002 0.16003 0.16009 0.16020 0.16038 0.16122 0.16599 0.16938 0.17287 0.21548 0.21955 0.22185 0.22803 0.24808 0.24951 0.25000 0.25017 0.25235 0.26258 0.27559 0.27828 0.28095 0.28140 0.29026 0.29075 0.29260 0.29810 0.31555 0.31747 0.32288 0.32448 0.32595 0.32811 0.32863 0.32902 0.32993 0.33051 0.33314 0.33330 0.33520 0.34026 0.34061 0.34108 0.34185 0.34210 0.34217 0.34228 0.34238 0.34445 0.36549 0.41111 0.45302 0.45350 0.45564 0.45662 0.46152 0.47031 0.48027 0.48816 0.72814 0.97201 RFO step: Lambda=-8.04195427D-08. 1 2 3 0.00176319 0.00000154 0.00000000 0.00000066 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.80353 2.67129 2.80373 2.67118 2.37439 2.37429 2.59891 1.91956 1.92170 2.59892 1.91952 1.92172 2.95445 2.95359 2.92578 2.92450 2.92114 2.09497 2.09374 2.91856 2.09232 2.09460 2.93631 2.09711 2.09512 2.08687 2.08663 2.08662 2.08687 2.92573 2.92433 2.10043 2.08846 2.08890 2.08790 2.09373 2.09003 2.08776 2.09293 2.09003 2.09053 2.02659 2.02829 2.06493 2.09823 2.10273 2.06564 2.09753 2.10297 1.96944 1.94247 1.85419 1.85201 1.93939 1.90699 2.02204 1.88118 1.89249 1.89615 1.90621 1.85905 2.02052 1.88248 1.89585 1.89830 1.90101 1.85914 1.98731 1.92511 1.91131 1.89257 1.88385 1.85890 1.92523 1.86352 1.89204 1.93704 1.93784 1.90613 1.92431 1.89314 1.86315 1.93895 1.93436 1.90792 1.96098 1.92412 1.87855 1.92588 1.88524 1.88656 1.95618 1.92165 1.95060 1.87598 1.88468 1.87114 1.92922 1.93419 1.95626 1.87939 1.88466 1.87733 1.93066 1.94177 1.94386 1.87980 1.88146 1.88376 2.17891 1.90361 2.20053 2.17928 1.90278 2.20101 -2.27661 1.90020 -0.15144 -0.03724 3.12083 -2.27286 -0.14618 1.90793 -0.03951 3.11809 -3.05146 0.10686 -0.10766 3.05067 -3.05329 0.10456 -0.10799 3.04986 0.91748 3.04505 -1.23215 -1.16240 0.96518 2.97116 3.04672 -1.10889 0.89709 0.97399 3.10434 -1.17036 3.10557 -1.04726 0.96123 -1.10653 1.02383 3.03231 -1.01869 1.04308 -3.11651 3.11583 -1.10560 1.01800 1.02349 3.08525 -1.07434 3.11363 1.01431 -1.11049 -1.02130 -3.12063 1.03776 1.01639 -1.08294 3.07545 3.02968 -1.12132 0.91901 0.91009 3.04228 -1.20057 -1.11110 1.02109 3.06143 -1.04218 -3.12939 1.07628 3.11909 1.03188 -1.04564 1.09944 -0.98776 -3.06528 1.10449 -3.02272 -0.96882 -1.04553 1.11044 -3.11885 -3.05277 -0.89680 1.15710 1.02852 3.11076 -1.07490 -1.12648 0.95577 3.05329 3.09790 -1.10304 0.99448 -1.09062 3.10395 1.00146 1.08561 -1.00300 -3.10550 -3.13957 1.05500 -1.04749 0.00005 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 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0.00020 0.00021 0.00020 -0.00068 -0.00065 -0.00065 -0.00064 -0.00060 -0.00061 -0.00067 -0.00064 -0.00064 0.00046 0.00039 0.00042 0.00043 0.00037 0.00040 0.00047 0.00041 0.00044 -0.00052 -0.00054 -0.00057 -0.00052 -0.00053 -0.00057 -0.00054 -0.00055 -0.00059 0.00017 0.00016 0.00015 0.00016 0.00015 0.00014 0.00017 0.00016 0.00015 -0.00088 -0.00087 -0.00086 -0.00085 -0.00084 -0.00083 -0.00082 -0.00080 -0.00080 -0.00026 -0.00025 -0.00025 -0.00025 -0.00025 -0.00025 -0.00027 -0.00027 -0.00026 -0.00022 -0.00022 -0.00023 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 -0.00022 0.00013 -0.00002 -0.00003 -0.00009 0.00017 0.00019 -0.00007 -0.00001 0.00000 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00007 -0.00012 -0.00006 0.00002 0.00002 0.00004 0.00003 -0.00002 0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00014 -0.00006 0.00001 0.00000 0.00005 -0.00011 -0.00010 -0.00008 0.00014 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0.00083 0.00058 0.00038 0.00053 0.00065 0.00045 0.00060 0.00074 0.00054 0.00069 0.00044 0.00046 0.00046 0.00044 0.00045 0.00046 0.00049 0.00050 0.00051 0.00055 0.00058 0.00068 0.00068 0.00071 0.00081 0.00054 0.00058 0.00067 0.00038 0.00042 0.00043 0.00034 0.00038 0.00039 0.00024 0.00029 0.00030 0.00091 0.00087 0.00087 0.00075 0.00071 0.00071 0.00084 0.00079 0.00079 0.00012 -0.00005 -0.00002 -0.00010 0.00007 0.00009 -0.00006 -0.00003 -0.00002 -0.00007 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00006 -0.00007 0.00000 0.00001 0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 0.00019 0.00003 0.00004 0.00003 0.00002 -0.00009 -0.00008 -0.00011 0.00008 -0.00011 0.00001 0.00000 0.00003 -0.00002 0.00005 -0.00008 0.00006 -0.00001 0.00002 -0.00007 0.00003 0.00002 0.00002 -0.00005 0.00001 -0.00003 -0.00024 0.00004 0.00008 -0.00005 0.00016 0.00004 0.00011 -0.00022 -0.00011 0.00001 -0.00005 0.00025 -0.00012 0.00006 -0.00003 0.00012 0.00006 -0.00009 -0.00023 0.00010 -0.00001 0.00011 0.00000 0.00004 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00009 0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00005 0.00001 -0.00003 0.00004 -0.00002 0.00008 -0.00005 -0.00013 0.00012 0.00000 0.00209 0.00215 0.00203 -0.00018 -0.00045 -0.00134 -0.00123 -0.00133 -0.00017 0.00047 0.00031 0.00003 0.00083 0.00055 0.00048 0.00113 -0.00110 -0.00045 -0.00056 -0.00059 -0.00068 -0.00054 -0.00057 -0.00066 -0.00046 -0.00050 -0.00058 0.00053 0.00050 0.00048 0.00044 0.00041 0.00039 0.00044 0.00041 0.00039 -0.00144 -0.00163 -0.00134 -0.00147 -0.00167 -0.00137 -0.00150 -0.00170 -0.00140 0.00120 0.00113 0.00113 0.00133 0.00126 0.00125 0.00134 0.00126 0.00126 0.00006 -0.00015 -0.00004 0.00013 -0.00008 0.00003 0.00020 -0.00001 0.00010 0.00061 0.00062 0.00061 0.00060 0.00061 0.00060 0.00066 0.00067 0.00066 -0.00033 -0.00028 -0.00018 -0.00017 -0.00013 -0.00003 -0.00027 -0.00023 -0.00013 0.00012 0.00017 0.00018 0.00008 0.00013 0.00014 -0.00003 0.00002 0.00003 0.00069 0.00065 0.00065 0.00054 0.00050 0.00049 0.00062 0.00058 0.00058 2.80366 2.67125 2.80371 2.67107 2.37446 2.37438 2.59885 1.91953 1.92168 2.59885 1.91950 1.92170 2.95447 2.95361 2.92574 2.92443 2.92107 2.09497 2.09375 2.91858 2.09236 2.09457 2.93634 2.09710 2.09510 2.08684 2.08661 2.08662 2.08687 2.92573 2.92430 2.10046 2.08841 2.08886 2.08786 2.09368 2.08998 2.08772 2.09290 2.08997 2.09048 2.02677 2.02833 2.06497 2.09827 2.10275 2.06555 2.09745 2.10287 1.96953 1.94236 1.85419 1.85200 1.93942 1.90697 2.02209 1.88110 1.89255 1.89614 1.90623 1.85898 2.02055 1.88251 1.89586 1.89825 1.90102 1.85911 1.98706 1.92514 1.91139 1.89252 1.88401 1.85893 1.92534 1.86330 1.89192 1.93705 1.93779 1.90638 1.92419 1.89320 1.86313 1.93907 1.93442 1.90783 1.96074 1.92422 1.87855 1.92598 1.88524 1.88660 1.95618 1.92167 1.95057 1.87597 1.88470 1.87115 1.92923 1.93422 1.95616 1.87941 1.88465 1.87738 1.93070 1.94176 1.94380 1.87980 1.88143 1.88379 2.17889 1.90369 2.20048 2.17914 1.90290 2.20101 -2.27453 1.90235 -0.14941 -0.03741 3.12038 -2.27421 -0.14741 1.90660 -0.03968 3.11856 -3.05115 0.10690 -0.10682 3.05122 -3.05281 0.10569 -0.10909 3.04941 0.91692 3.04446 -1.23283 -1.16294 0.96461 2.97050 3.04625 -1.10939 0.89651 0.97451 3.10484 -1.16988 3.10601 -1.04685 0.96162 -1.10609 1.02423 3.03270 -1.02012 1.04144 -3.11785 3.11435 -1.10727 1.01662 1.02198 3.08355 -1.07574 3.11484 1.01544 -1.10936 -1.01997 -3.11937 1.03902 1.01773 -1.08167 3.07672 3.02973 -1.12147 0.91897 0.91021 3.04220 -1.20055 -1.11090 1.02108 3.06153 -1.04157 -3.12877 1.07689 3.11969 1.03249 -1.04504 1.10010 -0.98710 -3.06462 1.10416 -3.02301 -0.96900 -1.04571 1.11031 -3.11887 -3.05304 -0.89703 1.15698 1.02864 3.11093 -1.07472 -1.12639 0.95590 3.05344 3.09787 -1.10302 0.99452 -1.08993 3.10460 1.00211 1.08615 -1.00251 -3.10500 -3.13896 1.05558 -1.04692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.007689 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464908e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 12 18 17 18 17 39 40 18 41 42 8 9 11 12 10 19 20 14 21 22 13 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 38 1.4836 1.4136 1.4837 1.4135 1.2565 1.2564 1.3753 1.0158 1.0169 1.3753 1.0158 1.0169 1.5634 1.563 1.5483 1.5476 1.5458 1.1086 1.108 1.5444 1.1072 1.1084 1.5538 1.1097 1.1087 1.1043 1.1042 1.1042 1.1043 1.5482 1.5475 1.1115 1.1052 1.1054 1.1049 1.108 1.106 1.1048 1.1075 1.106 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 17 17 39 18 18 41 8 8 8 9 9 11 7 7 7 10 10 19 7 7 7 14 14 21 8 8 8 13 13 23 1 1 1 7 7 25 2 2 2 7 7 27 10 10 10 15 15 16 9 9 9 30 30 31 13 13 13 33 33 34 13 13 13 36 36 37 1 1 3 2 2 4 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 40 41 42 42 9 11 12 11 12 12 10 19 20 19 20 20 14 21 22 21 22 22 13 23 24 23 24 24 7 25 26 25 26 26 7 27 28 27 28 28 15 16 29 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 5 5 4 6 6 116.1149 116.2126 118.3117 120.2199 120.4773 118.3525 120.1797 120.4915 112.8408 111.2953 106.237 106.1121 111.1187 109.2623 115.8543 107.7835 108.4315 108.6415 109.2177 106.5157 115.7675 107.8584 108.6241 108.7648 108.9196 106.5208 113.8644 110.3004 109.51 108.4363 107.9368 106.507 110.3076 106.7719 108.4057 110.9841 111.03 109.2131 110.255 108.4688 106.7508 111.0936 110.8308 109.3159 112.3557 110.2441 107.6331 110.3446 108.0163 108.0919 112.0809 110.1025 111.7614 107.4858 107.9839 107.2083 110.5359 110.8209 112.0852 107.6811 107.9832 107.5632 110.6185 111.2551 111.3749 107.7044 107.7996 107.9314 124.8426 109.0688 126.0812 124.8633 109.0211 126.1085 -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 = -0.0001|-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|-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 17 17 17 11 11 18 18 18 12 12 39 39 40 40 41 41 42 42 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 11 11 11 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 10 10 10 16 16 16 29 29 29 10 10 10 15 15 15 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 17 17 12 12 12 18 18 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 25 26 3 5 7 27 28 4 6 1 3 1 3 2 4 2 4 10 19 20 10 19 20 10 19 20 14 21 22 14 21 22 14 21 22 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 13 23 24 13 23 24 13 23 24 30 31 32 30 31 32 30 31 32 15 16 29 15 16 29 15 16 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -130.4404 108.8733 -8.6768 -2.1335 178.8106 -130.2253 -8.3756 109.3162 -2.2639 178.6532 -174.836 6.1228 -6.1682 174.7907 -174.9407 5.9907 -6.1871 174.7443 52.5678 174.4688 -70.5968 -66.6005 55.3005 170.2349 174.5641 -63.5349 51.3995 55.8053 177.8656 -67.0566 177.9363 -60.0034 55.0744 -63.3995 58.6609 173.7387 -58.3664 59.7639 -178.5631 178.5237 -63.346 58.3269 58.6415 176.7718 -61.5553 178.3981 58.1156 -63.6262 -58.5163 -178.7988 59.4594 58.2349 -62.0477 176.2105 173.5876 -64.2468 52.6556 52.1442 174.3098 -68.7878 -63.6612 58.5044 175.4068 -59.7126 -179.3007 61.6662 178.7105 59.1224 -59.9107 62.9933 -56.5947 -175.6278 63.2826 -173.1893 -55.5094 -59.9047 63.6234 -178.6967 -174.9108 -51.3827 66.2972 58.9297 178.2336 -61.5872 -64.5423 54.7616 174.9409 177.4965 -63.1996 56.9796 -62.4881 177.8431 57.3793 62.2009 -57.4679 -177.9318 -179.8844 60.4468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:14,15,16,9,10,8,11,12,13,17,18,7,5,6,3,4,1,2/E:(2,3)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s7;s10;s9;s13;s13;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.323926 0.000000 2.296764 3.465546 0.000000 3.465698 2.296699 3.201804 0.000000 2.261140 4.563062 2.336039 3.434226 0.000000 4.568688 2.261132 3.442508 2.335863 4.909387 0.000000 2.427008 2.426795 3.929419 3.932137 4.536852 4.537905 0.000000 2.899018 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2.199441 5.959858 1.105996 2.755051 7.997672 8.787465 4.253230 3.849472 7.285143 6.082474 3.806422 4.347921 6.341705 7.573998 6.415661 6.211294 2.534243 4.960261 6.668515 6.416060 1.787495 0.000000 5.544021 6.253077 7.810099 7.085353 7.228612 8.436703 4.320493 2.850452 4.937507 2.870404 5.400853 4.801139 2.214456 4.643573 1.104794 3.517189 6.888592 7.184293 3.016486 2.255114 5.988333 5.108761 3.208850 3.886607 5.481333 6.385491 4.833711 4.498010 2.511970 3.728622 5.505397 4.908618 1.789961 1.783600 0.000000 6.331480 7.846515 8.402908 9.175736 8.276125 9.985636 5.379602 4.291425 5.400326 2.816042 5.803873 6.689266 2.197367 5.526253 2.812055 1.107531 7.687165 8.968986 4.765759 4.548031 6.423365 4.750682 2.611091 3.045527 5.145752 6.742976 6.992254 6.790441 3.097061 4.722284 5.903101 6.419670 2.649840 3.114840 3.848485 0.000000 6.578081 8.562369 8.804590 9.487589 8.193965 10.656306 6.120456 4.782800 6.539969 3.517342 6.448057 7.269423 2.204285 6.748528 2.782823 1.105998 7.894928 9.513911 4.868247 5.037766 7.583438 6.037322 3.813393 3.712239 5.869342 7.495567 7.308894 7.408235 2.522910 5.901751 7.312657 7.501295 3.181902 2.536107 3.787339 1.787420 0.000000 5.451297 7.694103 7.489058 8.712709 7.139299 9.660681 5.235165 4.203720 5.614133 2.785538 5.223144 6.575996 2.205998 6.175037 3.514593 1.106263 6.699552 8.630967 4.344372 4.809580 6.546670 4.950453 3.151891 2.462061 4.456967 6.203478 6.677652 6.937586 2.522028 5.557263 6.700531 7.033968 3.849470 3.777219 4.383839 1.788719 1.788977 0.000000 3.215844 5.281807 2.601830 3.958810 1.015785 5.240614 5.505995 5.998167 6.808730 6.852391 4.491789 5.276194 7.584491 8.066555 8.580590 8.536805 2.061146 4.596263 5.272321 6.773029 6.746685 7.142549 7.724684 6.401801 5.051772 4.494284 4.531620 6.268238 6.939948 8.396517 8.936154 8.076692 9.297912 9.245205 8.198245 9.279874 9.179076 8.108590 0.000000 2.395882 5.068947 3.237617 4.028860 1.016920 5.737960 4.647101 4.725942 6.117370 5.532051 3.875575 4.570190 6.047575 7.254875 6.999291 7.055543 2.081675 4.731907 3.834060 5.478774 6.338007 6.417783 6.511690 5.190341 4.370127 4.305584 3.715917 5.475868 5.307583 7.375284 8.215939 7.328188 7.801898 7.586991 6.625258 7.874926 7.612689 6.722766 1.764593 0.000000 5.276639 3.215520 3.947657 2.602827 5.241176 1.015767 5.502967 6.808790 5.992053 8.080223 5.265850 4.493024 9.338819 6.788806 9.862509 10.541108 4.590986 2.061561 6.764007 7.111544 5.280979 6.806080 8.411414 8.020421 6.253236 4.514031 4.498195 5.055772 9.213572 7.625570 7.345091 6.299476 10.130791 10.833937 9.244656 10.850270 11.440557 10.426329 5.161401 5.917390 0.000000 5.060016 2.394189 4.014592 3.237457 5.734554 1.016930 4.641241 6.113965 4.717134 7.252846 4.555710 3.874001 8.648809 5.464074 9.154369 9.761901 4.723116 2.081281 6.349018 6.397472 3.841830 5.510268 7.379115 7.218729 5.455392 3.694548 4.306385 4.369414 8.725572 6.420359 5.854805 5.049103 9.252037 10.198891 8.635599 9.909961 10.738407 9.678530 5.913537 6.381453 1.764710 0.000000 0.5794172 0.2283812 0.1890299 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= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 10972 LenP2D= 34842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.76D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 220 220 220 221 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -880.467361082901 -880.462923791515 0.004437291386 -880.851063578234 -0.388139786719 -880.846189511015 0.004874067219 -880.955482971519 -0.109293460504 -880.994239087148 -0.038756115629 -880.995083396082 -0.000844308934 -880.995209689174 -0.000126293092 -880.995128974385 0.000080714789 -880.995128182946 0.000000791439 -880.995129631358 -0.000001448412 -880.995129716082 -0.000000084724 -880.995129753627 -0.000000037545 -880.995129755461 -0.000000001834 -880.995129755533 -0.000000000072 -880.995129755570 -0.000000000036 -880.995129755570 0.000000000000 -880.995129756 17 8.774862575531e+02 -5.049901970128e+03 1.795975165161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64862205e-01 -2.79388548e-01 9.53068973e-02 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 8 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 1 1 1 -0.008035904 0.001097610 -0.008964453 0.001490050 -0.005626172 0.010423779 0.044545546 0.002015645 0.040589948 0.002476506 0.030429737 -0.052099272 0.006693892 -0.005994210 0.001546200 -0.003832651 0.007990535 -0.002263967 0.000694583 -0.000308686 -0.000952145 0.000688373 -0.000615105 -0.002119880 0.003426649 0.002135284 0.006681393 -0.000812323 0.003275198 -0.002559477 -0.003311102 -0.003889717 -0.000170404 -0.004316978 -0.001174381 0.002618341 -0.000862461 0.004072880 0.002424015 -0.001505050 -0.005129003 0.001080381 0.001029609 -0.000023294 -0.004261446 -0.001986015 0.002412395 -0.003225354 -0.029558282 0.016136108 -0.042567938 0.018997085 -0.023549176 0.045094190 -0.000240792 -0.001102935 0.001857398 0.001197712 -0.000450543 0.000539913 -0.002594672 0.000904813 -0.001532729 -0.000467824 0.000683766 0.000033165 -0.002086903 -0.001468388 0.000042357 -0.001337031 0.000569823 -0.001383882 0.000828259 -0.005744433 0.004519995 -0.002463242 -0.000060514 -0.001715345 -0.000248769 -0.001964406 0.002352508 -0.006505423 0.001307897 -0.002944876 0.000020584 -0.002663788 0.004024275 -0.005038809 -0.000640609 -0.002106688 -0.000011824 -0.003357461 0.004503494 0.003309668 -0.002692851 -0.003042012 -0.001558049 -0.003616417 0.007106665 -0.005445221 0.000694802 -0.004382972 0.004224996 -0.003260958 -0.004230942 -0.000543595 -0.005236657 0.006093442 -0.006152204 0.000247132 -0.004160556 0.002157934 0.006599288 0.002381095 0.004766396 0.004487859 0.003632621 -0.008293331 -0.002052221 -0.002239300 0.004339311 0.001771752 -0.005844032 -0.003678699 -0.006210599 0.005222495 0.052099272 0.010813991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.008739414155 -881.008782736823 -0.000043322668 -881.009251370239 -0.000468633416 -881.009243459678 0.000007910561 -881.009253714238 -0.000010254560 -881.009253619978 0.000000094260 -881.009253794924 -0.000000174945 -881.009253799261 -0.000000004337 -881.009253799462 -0.000000000201 -881.009253799605 -0.000000000143 -881.009253799613 -0.000000000008 -881.009253800 11 8.767068356588e+02 -4.992527768077e+03 1.767978561883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789475 -18.789214 -18.737303 -18.737099 -14.019229 -14.018933 -10.041132 -10.040924 -9.940046 -9.939932 -9.917025 -9.899329 -9.892613 -9.889293 -9.887653 -9.883724 -9.878706 -9.878424 -0.996862 -0.993460 -0.917965 -0.914900 -0.831443 -0.830409 -0.755360 -0.722561 -0.667862 -0.649594 -0.640175 -0.609556 -0.584825 -0.568627 -0.534254 -0.531115 -0.501132 -0.497651 -0.492564 -0.471741 -0.459857 -0.451816 -0.436758 -0.421638 -0.406051 -0.393361 -0.389253 -0.384828 -0.379384 -0.378507 -0.370802 -0.365353 -0.351932 -0.345773 -0.339048 -0.333260 -0.331110 -0.318498 -0.308695 -0.301998 -0.293920 -0.291749 -0.288402 -0.277154 -0.273857 -0.271550 -0.261866 -0.237917 -0.235452 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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 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13235 0.85938 0.94379 0.89851 1.13872 1.12212 1.16638 0.33123 0.33158 0.38938 1.13235 0.85938 0.94368 0.89863 0.99030 1.24144 1.19562 0.20283 0.43057 0.41824 1.13251 0.85921 0.97186 0.85403 1.10376 1.17902 1.10316 0.33510 0.43011 0.32661 1.13251 0.85921 0.97185 0.85397 1.26419 1.08568 1.03610 0.44874 0.38121 0.26167 1.15907 0.83137 0.82398 0.71033 1.05619 1.09504 1.00590 0.29714 0.38088 0.24659 1.15907 0.83137 0.82400 0.71024 0.98892 1.15533 1.01290 0.22540 0.45847 0.24075 1.17438 0.81393 0.72510 0.50725 0.86131 0.85209 0.85886 -0.04812 -0.09134 -0.05855 1.17428 0.81413 0.71753 0.68010 0.85121 0.92568 0.88527 0.05367 0.20946 0.16866 1.17428 0.81420 0.71976 0.65820 0.92914 0.85529 0.87471 0.17280 0.06541 0.16099 1.17430 0.81416 0.72189 0.64201 0.85960 0.91489 0.87970 0.04979 0.20071 0.14785 1.17441 0.81403 0.73997 0.68048 0.98968 0.80886 0.78623 0.22527 0.07768 0.09512 1.17441 0.81401 0.73929 0.68616 0.71481 0.97730 0.89274 0.03235 0.23988 0.13760 1.17436 0.81416 0.72382 0.55179 0.85490 0.87319 0.87103 0.01348 0.06545 0.07131 1.17423 0.81435 0.72215 0.70286 0.91844 0.86973 0.91909 0.23972 0.14655 0.22844 1.17427 0.81433 0.72518 0.69517 0.91548 0.87797 0.90676 0.23409 0.16000 0.21827 1.17427 0.81429 0.72502 0.69780 0.88551 0.91170 0.90073 0.17904 0.22966 0.20282 1.17457 0.81434 0.80504 0.12653 0.80438 0.79655 0.84956 0.11692 0.12340 0.06945 1.17457 0.81434 0.80498 0.12740 0.81939 0.78361 0.84745 0.09629 0.13211 0.08249 0.51140 0.27255 0.51546 0.27561 0.51240 0.26631 0.51512 0.28084 0.51467 0.28541 0.51636 0.28012 0.51662 0.26994 0.50585 0.23123 0.50600 0.22919 0.51650 0.26405 0.51625 0.28998 0.51263 0.26392 0.51054 0.27191 0.51257 0.25912 0.50981 0.28756 0.51110 0.27683 0.51339 0.26233 0.51013 0.28457 0.51134 0.27538 0.51159 0.27440 0.48843 0.17362 0.48820 0.17954 0.48845 0.17363 0.48817 0.17941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 H H H -0.313426 -0.313058 -0.295353 -0.295118 -0.606485 -0.606428 0.405081 -0.479986 -0.424784 -0.404915 -0.391729 -0.408559 -0.013490 -0.735560 -0.721519 -0.720844 0.319250 0.317368 0.216044 0.208928 0.221284 0.204040 0.199921 0.203514 0.213447 0.262913 0.264803 0.219448 0.193767 0.223454 0.217552 0.228308 0.202633 0.212073 0.224283 0.205296 0.213286 0.214011 0.337950 0.332264 0.337914 0.332420 0.00000 -3.84816344e-01 -2.02593696e-01 9.47647766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9781 -0.5149 0.2409 1.1313 -102.8165 -106.7937 -109.2736 -1.0862 5.2878 -10.5202 3.4781 -0.4991 -2.9790 -1.0862 5.2878 -10.5202 121.7972 43.5341 4.7112 17.6563 2.9052 28.8562 2.8302 15.2733 -38.2461 -21.7511 -4678.0850 -1818.6928 -739.4025 -373.9951 152.6082 -311.4405 0.6692 8.9154 94.2705 -1206.2223 -1021.2643 -384.3454 -26.7822 -100.5823 -130.2904 0 -881.0092538 4.779E-9 1.836E-5 2.5858779,-0.3710399,-2.2148379,-0.8075413,3.9313535,-7.8215193 C01 [X(C12H24N2O4)] -0.3848163 -0.2025937 0.0947648 @ 0.000044759 0.000071702 0.000007966 0.000020410 0.000003721 -0.000037168 0.000013097 0.000013300 0.000010996 -0.000002497 -0.000005991 -0.000040019 0.000018134 -0.000038888 -0.000006753 -0.000020595 -0.000037905 -0.000039836 0.000008076 -0.000004451 0.000000293 -0.000020845 0.000003106 0.000012726 -0.000002652 0.000012981 -0.000003038 0.000017818 0.000004962 0.000018216 -0.000028009 -0.000048502 0.000036458 -0.000012859 0.000012800 -0.000000908 -0.000026060 0.000010072 0.000002518 -0.000000327 -0.000012894 0.000005852 0.000006410 -0.000012348 0.000007576 0.000001598 0.000002968 -0.000003280 -0.000036959 -0.000016564 -0.000054488 0.000007572 0.000006606 0.000097189 0.000001377 -0.000000370 0.000010630 -0.000000161 -0.000003546 -0.000012701 0.000011913 0.000003566 0.000009911 0.000008207 -0.000002436 0.000003394 -0.000000440 0.000005420 0.000004059 0.000010509 -0.000006753 -0.000000187 -0.000015982 -0.000007984 -0.000025101 -0.000005175 0.000000460 -0.000018963 0.000005741 -0.000005625 -0.000009347 0.000002597 0.000009897 -0.000014404 -0.000000152 0.000004666 0.000004667 0.000006288 -0.000001985 0.000005444 -0.000000837 0.000001068 -0.000007664 -0.000004206 -0.000002273 0.000007130 -0.000001343 0.000007260 -0.000006097 0.000004278 -0.000002189 0.000004834 0.000003712 0.000001500 0.000010574 -0.000006277 0.000007010 0.000007393 0.000003323 -0.000003149 0.000011268 0.000001215 -0.000004363 -0.000000481 -0.000008862 0.000002454 0.000000152 -0.000003336 0.000016684 0.000008257 -0.000006734 0.000003101 -0.000000141 0.000007274 0.000012913 -0.000006926 236.13939999999985 AuxInfo=1/0/N:14,15,16,9,10,8,11,12,13,17,18,7,5,6,3,4,1,2/E:(2,3)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s7;s10;s9;s13;s13;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000212992 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:14,15,16,9,10,8,11,12,13,17,18,7,5,6,3,4,1,2/E:(2,3)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s7;s10;s9;s13;s13;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10621.inp" -scrdir="/scratch/" chk=000212992-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 000212992 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000085 0.095979 0.026688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.068518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.8330662954 228 528 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:14,15,16,9,10,8,11,12,13,17,18,7,5,6,3,4,1,2/E:(2,3)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s7;s10;s9;s13;s13;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460386 0.000000 2.367793 3.667590 0.000000 3.670067 2.367914 3.504999 0.000000 2.271545 4.741692 2.346374 3.726378 0.000000 4.735683 2.270824 3.714747 2.346617 5.123834 0.000000 2.488455 2.487182 4.049131 4.048865 4.625651 4.621886 0.000000 2.975502 3.822254 5.093857 4.937662 5.022081 5.980309 1.563429 0.000000 3.821272 2.971652 4.934628 5.091201 5.981151 5.015507 1.562970 2.604660 0.000000 3.748660 5.108706 5.877576 6.363874 5.845176 7.236375 2.634697 1.545802 3.108651 0.000000 1.483564 2.923486 2.801015 4.078486 3.640903 4.521794 1.548256 2.568969 2.486582 3.203300 0.000000 2.928896 1.483670 4.081478 2.803562 4.533167 3.641221 1.547576 2.488444 2.565322 3.922796 2.524474 0.000000 4.758882 6.408774 7.047232 7.372723 6.571612 8.537869 4.016239 2.597574 4.601909 1.553830 4.563354 5.080395 0.000000 5.107831 3.692243 6.340034 5.829124 7.229069 5.780829 2.631901 3.135389 1.544434 3.615574 3.921612 3.164726 4.856405 0.000000 5.795216 6.815597 8.089152 7.800049 7.581004 9.029521 4.629462 3.144984 5.087342 2.577098 5.555238 5.406958 1.548230 4.874314 0.000000 5.756444 7.642150 7.926243 8.715768 7.537888 9.733508 5.168367 3.943584 5.505643 2.544238 5.475496 6.415666 1.547489 5.802268 2.541193 0.000000 1.413588 3.738992 1.256471 3.360006 1.375284 4.288474 3.618911 4.338314 4.814843 5.150907 2.458741 3.691658 6.149543 6.157651 7.188360 7.095634 0.000000 3.737656 1.413526 3.355385 1.256418 4.294359 1.375289 3.617171 4.816006 4.334154 6.170294 3.684941 2.460084 7.371177 5.094545 7.821513 8.644590 3.529054 0.000000 2.550137 4.077105 4.836303 4.634978 4.288587 6.048757 2.175330 1.108611 3.536921 2.171191 2.744877 2.715715 2.772264 4.173355 3.416440 4.172871 3.872818 4.786443 0.000000 3.915911 4.031236 5.940933 5.173447 5.830019 6.256135 2.183400 1.107958 2.919976 2.178201 3.507864 2.621005 2.870848 2.885375 2.826579 4.309943 5.207977 5.067368 1.776216 0.000000 4.054422 2.574886 4.605601 4.852766 6.031699 4.300064 2.174898 3.538144 1.107209 4.139197 2.682308 2.768444 5.659265 2.170566 6.184379 6.531010 4.762960 3.889852 4.335553 3.875813 0.000000 4.053479 3.937216 5.217158 5.962643 6.283689 5.860721 2.185860 2.892937 1.108415 2.822706 2.652062 3.510748 4.333852 2.173472 5.017231 4.953596 5.100672 5.233389 3.841205 3.394423 1.775518 0.000000 4.536179 5.326751 6.463907 6.909472 6.735599 7.500178 2.935296 2.193480 2.819838 1.109743 3.677745 4.266178 2.176366 3.046293 2.804491 2.795177 5.898075 6.542062 3.095910 2.511865 3.884447 2.365227 0.000000 3.352604 5.267831 5.357470 6.457678 5.412162 7.225059 2.834901 2.182527 3.330989 1.108690 2.828051 4.262258 2.169024 4.205865 3.513206 2.686533 4.680117 6.242673 2.560474 3.093250 4.205376 2.821852 1.777609 0.000000 2.089501 3.952588 3.400233 5.167768 4.182636 5.518855 2.200271 2.824912 2.753390 2.879768 1.104322 3.496968 4.226019 4.201011 5.413157 4.858732 3.078193 4.767569 3.092135 3.862513 3.084172 2.448686 3.299398 2.186288 0.000000 2.110613 2.586695 2.283966 3.870281 3.821878 3.783299 2.200760 3.535187 2.710698 4.209376 1.104200 2.790956 5.629236 4.190108 6.574559 6.493982 2.470579 3.236199 3.760448 4.353951 2.433236 2.963159 4.527066 3.817657 1.800374 0.000000 2.598317 2.111509 3.880315 2.288143 3.802226 3.824388 2.200956 2.712078 3.532855 4.207786 2.795809 1.104189 5.151187 4.177596 5.517353 6.550632 3.250242 2.473458 2.470647 2.912334 3.778324 4.359051 4.787463 4.495145 3.796075 3.178093 0.000000 3.959416 2.089317 5.170681 3.407345 5.534573 4.185223 2.197732 2.755766 2.815816 4.183348 3.495666 1.104326 5.212233 2.827317 5.219749 6.606171 4.775943 3.082305 3.134581 2.420364 3.125321 3.845824 4.371080 4.760754 4.361035 3.788834 1.801516 0.000000 4.419932 6.484636 6.766443 7.093532 5.946741 8.495739 4.223758 2.784668 5.126287 2.167063 4.580032 5.128225 1.111502 5.544266 2.167241 2.167589 5.739524 7.267480 2.498418 3.173966 6.117646 4.960317 3.079690 2.513572 4.329492 5.683083 4.961570 5.369866 0.000000 5.337790 4.439108 6.903318 6.360619 7.493597 6.636607 2.922691 2.832520 2.211319 3.086671 4.293580 3.580843 4.087194 1.105165 3.901443 5.031097 6.539541 5.796666 3.897157 2.376599 3.107840 2.559694 2.435470 3.889004 4.449949 4.799548 4.435180 3.150130 4.867908 0.000000 5.981138 4.433199 7.017570 6.696349 8.122461 6.329636 3.572208 4.140767 2.186487 4.373848 4.672512 4.153267 5.604175 1.105400 5.612141 6.349195 6.971822 5.836708 5.207874 3.933380 2.502089 2.488779 3.605787 4.872593 4.820612 4.796624 5.206826 3.833143 6.395598 1.782536 0.000000 5.353492 3.298241 6.454671 5.351662 7.299773 5.305747 2.932330 3.521168 2.207099 4.346419 4.318530 2.883445 5.502282 1.104872 5.356522 6.611958 6.289776 4.628049 4.419529 3.068742 2.531897 3.106450 3.944146 4.999464 4.831297 4.488326 3.896369 2.254785 6.075424 1.787776 1.779129 0.000000 6.342472 6.975744 8.534024 8.243171 8.293584 9.237676 4.810781 3.512325 4.922551 2.827172 5.853293 5.654572 2.197285 4.465838 1.107955 2.830673 7.749767 8.111984 4.069040 3.081996 6.022486 4.790173 2.599863 3.804449 5.666599 6.792938 5.963692 5.357968 3.096206 3.405163 5.036908 5.024989 0.000000 6.628941 7.843230 8.968257 8.673249 8.257904 10.030453 5.678367 4.155242 6.188395 3.537848 6.525008 6.407219 2.199440 5.959859 1.105996 2.755051 7.997672 8.787465 4.253230 3.849472 7.285144 6.082475 3.806422 4.347921 6.341705 7.573999 6.415661 6.211295 2.534243 4.960262 6.668515 6.416061 1.787496 0.000000 5.544021 6.253077 7.810099 7.085353 7.228612 8.436703 4.320493 2.850453 4.937507 2.870404 5.400852 4.801138 2.214456 4.643573 1.104794 3.517190 6.888592 7.184293 3.016486 2.255114 5.988334 5.108761 3.208850 3.886607 5.481334 6.385490 4.833710 4.498011 2.511970 3.728622 5.505398 4.908619 1.789962 1.783601 0.000000 6.331481 7.846515 8.402908 9.175736 8.276125 9.985636 5.379602 4.291425 5.400326 2.816042 5.803873 6.689265 2.197367 5.526253 2.812056 1.107531 7.687164 8.968986 4.765759 4.548031 6.423365 4.750682 2.611091 3.045527 5.145752 6.742976 6.992253 6.790441 3.097062 4.722284 5.903101 6.419671 2.649840 3.114841 3.848485 0.000000 6.578082 8.562369 8.804591 9.487589 8.193966 10.656306 6.120456 4.782800 6.539969 3.517343 6.448057 7.269423 2.204285 6.748528 2.782823 1.105998 7.894928 9.513911 4.868248 5.037766 7.583438 6.037323 3.813393 3.712240 5.869343 7.495567 7.308894 7.408236 2.522910 5.901751 7.312657 7.501296 3.181902 2.536106 3.787339 1.787420 0.000000 5.451297 7.694103 7.489058 8.712709 7.139299 9.660681 5.235164 4.203720 5.614132 2.785538 5.223144 6.575995 2.205998 6.175037 3.514593 1.106262 6.699552 8.630967 4.344372 4.809580 6.546669 4.950452 3.151890 2.462061 4.456967 6.203478 6.677651 6.937586 2.522028 5.557262 6.700530 7.033967 3.849470 3.777218 4.383838 1.788719 1.788978 0.000000 3.215844 5.281808 2.601830 3.958810 1.015785 5.240614 5.505995 5.998167 6.808731 6.852391 4.491789 5.276194 7.584492 8.066555 8.580590 8.536805 2.061147 4.596263 5.272321 6.773030 6.746685 7.142549 7.724683 6.401801 5.051772 4.494284 4.531620 6.268239 6.939949 8.396518 8.936155 8.076692 9.297912 9.245205 8.198245 9.279874 9.179077 8.108590 0.000000 2.395882 5.068948 3.237617 4.028860 1.016920 5.737960 4.647101 4.725941 6.117369 5.532051 3.875575 4.570189 6.047575 7.254875 6.999290 7.055543 2.081675 4.731907 3.834060 5.478774 6.338006 6.417782 6.511689 5.190341 4.370126 4.305583 3.715917 5.475869 5.307583 7.375284 8.215939 7.328188 7.801898 7.586991 6.625257 7.874926 7.612689 6.722765 1.764593 0.000000 5.276639 3.215520 3.947658 2.602827 5.241177 1.015767 5.502968 6.808790 5.992054 8.080223 5.265851 4.493024 9.338819 6.788807 9.862509 10.541109 4.590986 2.061561 6.764007 7.111544 5.280980 6.806080 8.411414 8.020422 6.253236 4.514031 4.498195 5.055772 9.213572 7.625571 7.345091 6.299475 10.130791 10.833938 9.244656 10.850270 11.440558 10.426329 5.161402 5.917390 0.000000 5.060016 2.394188 4.014591 3.237457 5.734554 1.016930 4.641241 6.113964 4.717133 7.252846 4.555710 3.874001 8.648809 5.464074 9.154369 9.761901 4.723116 2.081281 6.349018 6.397472 3.841830 5.510268 7.379115 7.218728 5.455392 3.694547 4.306385 4.369414 8.725573 6.420359 5.854805 5.049103 9.252036 10.198891 8.635599 9.909960 10.738407 9.678530 5.913537 6.381453 1.764710 0.000000 C12H24N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:14,15,16,9,10,8,11,12,13,17,18,7,5,6,3,4,1,2/E:(2,3)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s2s7;s10;s9;s13;s13;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5794171 0.2283812 0.1890299 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= 12246 NPrTT= 61176 LenC2= 10972 LenP2D= 34842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.76D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -880.486426481965 -880.393134864637 0.093291617327 -880.814807103400 -0.421672238762 -880.825452850187 -0.010645746788 -880.922911691932 -0.097458841744 -881.007930617356 -0.085018925424 -881.008663753973 -0.000733136617 -881.008909076233 -0.000245322261 -881.008932850405 -0.000023774172 -881.009063817149 -0.000130966744 -881.009063477527 0.000000339622 -881.009064287287 -0.000000809760 -881.009064615405 -0.000000328118 -881.009064645723 -0.000000030318 -881.009064646193 -0.000000000470 -881.009064646519 -0.000000000327 -881.009064646519 0.000000000001 -881.009064646500 0.000000000019 -881.009064646 18 8.767077597243e+02 -4.992528529770e+03 1.767978639104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791262. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.66D+02 3.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 5.18D+01 1.82D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.75D-01 3.83D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.31D-05 6.17D-04. 60 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.76D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.20D-13 1.29D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.66D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.343 -4.421 149.610 3.309 12.891 132.472 269.141 -5.602 239.160 15.829 42.472 243.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3460.200S 2017-11-17T19:43:43.000+01:00 -18.78946 -18.78920 -18.73729 -18.73711 -14.01922 -14.01895 -10.04111 -10.04093 -9.94006 -9.93995 -9.91701 -9.89932 -9.89259 -9.88928 -9.88765 -9.88371 -9.87869 -9.87843 -0.99686 -0.99346 -0.91796 -0.91490 -0.83144 -0.83041 -0.75536 -0.72256 -0.66786 -0.64960 -0.64018 -0.60955 -0.58483 -0.56863 -0.53426 -0.53111 -0.50114 -0.49765 -0.49257 -0.47175 -0.45986 -0.45181 -0.43675 -0.42164 -0.40605 -0.39335 -0.38925 -0.38482 -0.37938 -0.37851 -0.37080 -0.36535 -0.35193 -0.34578 -0.33905 -0.33326 -0.33111 -0.31850 -0.30870 -0.30200 -0.29392 -0.29175 -0.28840 -0.27716 -0.27386 -0.27155 -0.26187 -0.23791 -0.23545 -0.22898 -0.22787 -0.22259 -0.22042 -0.00002 0.00535 0.03870 0.04971 0.07348 0.08423 0.08653 0.08842 0.09954 0.10599 0.10793 0.11377 0.11464 0.12221 0.12732 0.12808 0.13659 0.14060 0.14548 0.14757 0.15537 0.16036 0.16114 0.16823 0.17488 0.17685 0.18552 0.18755 0.18982 0.19732 0.20277 0.21021 0.21655 0.22093 0.23016 0.23186 0.23967 0.24346 0.25258 0.25766 0.26771 0.27170 0.27432 0.27833 0.28617 0.29969 0.30282 0.31577 0.32280 0.32785 0.33103 0.34541 0.35140 0.35894 0.36678 0.37572 0.37904 0.38529 0.38952 0.40063 0.40890 0.40989 0.41554 0.42962 0.44812 0.46008 0.46557 0.47224 0.48535 0.49382 0.49706 0.49999 0.50353 0.51516 0.53077 0.54131 0.55726 0.57843 0.58473 0.60129 0.61066 0.61866 0.62414 0.64923 0.67395 0.73010 0.74057 0.77775 0.79243 0.79452 0.81568 0.81906 0.82649 0.84580 0.85252 0.88229 0.89256 0.90170 0.91352 0.92904 0.93271 0.94265 0.97035 0.97648 0.98583 1.00910 1.01214 1.01949 1.03391 1.04873 1.05564 1.06448 1.08097 1.10650 1.11018 1.11728 1.13109 1.13630 1.14120 1.15833 1.16971 1.20174 1.21313 1.22416 1.23445 1.26762 1.28014 1.30672 1.32350 1.34693 1.37976 1.39697 1.41627 1.41872 1.52917 1.69296 1.69455 1.76473 1.78626 22.35833 22.38499 22.46031 22.53504 22.60236 22.62444 22.62923 22.64044 22.66910 22.68579 22.69135 22.71371 31.44909 31.45876 41.52342 41.53147 41.54442 41.56536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 H H H -0.313537 -0.313041 -0.295468 -0.295098 -0.606548 -0.606391 0.405500 -0.479630 -0.424681 -0.405151 -0.391832 -0.408808 -0.013285 -0.735453 -0.721388 -0.720758 0.319632 0.317248 0.215944 0.208767 0.221246 0.203948 0.199901 0.203523 0.213499 0.262910 0.264759 0.219473 0.193680 0.223351 0.217520 0.228264 0.202576 0.212037 0.224217 0.205277 0.213262 0.213984 0.337951 0.332249 0.337923 0.332428 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 O O O O N N C C C C C C C C C C C C -0.313537 -0.313041 -0.295468 -0.295098 0.063652 0.063960 0.405500 -0.054918 0.000512 -0.001727 0.084577 0.075424 0.180395 -0.066319 -0.082558 -0.088235 0.319632 0.317248 0.00000 4.19717633e-01 -1.34984841e-01 -5.99729008e-02 1.89342989e+02 -4.42093603e+00 1.49610379e+02 3.30898509e+00 1.28905445e+01 1.32472080e+02 -19.5991 -9.0362 -4.0767 -0.0008 -0.0007 -0.0006 5.2778 28.0371 37.3181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.7232 27.9055 37.2340 42.8834 50.1030 59.0628 66.8744 77.7025 102.5823 114.3095 133.0169 162.7914 189.1319 194.6070 197.9974 224.4688 238.3431 241.7366 262.2191 271.8331 307.1635 323.0452 341.7488 375.0276 405.4294 437.9477 478.5104 482.0208 493.8087 495.3056 501.1856 507.0952 522.3933 557.7294 611.8318 615.5598 695.9126 703.8373 742.7860 756.2175 783.7862 808.0153 816.6752 826.6090 880.6574 900.0442 911.5001 937.6581 945.9942 962.5789 992.3281 996.4080 1010.3797 1033.3554 1056.9822 1060.0790 1061.6508 1062.2083 1091.0489 1121.0781 1167.8997 1172.3236 1176.7343 1215.2706 1219.7841 1241.9051 1255.5402 1271.3910 1287.5795 1296.5566 1310.6025 1313.3260 1329.9788 1331.2453 1355.0437 1358.4697 1363.1162 1373.1129 1375.7326 1388.9180 1392.0106 1452.2705 1463.2326 1466.3489 1468.2157 1472.0789 1474.3415 1480.1494 1481.6694 1483.2705 1487.5716 1490.6506 1589.9161 1590.8275 1685.6980 1693.1881 2953.9719 2960.1939 2964.6459 2969.4516 2972.4119 2979.6726 2981.6904 3006.4260 3013.5100 3015.3203 3030.2817 3033.8446 3056.2165 3063.9698 3066.8068 3072.2318 3073.4517 3076.2594 3081.2321 3081.8774 3558.9482 3559.5428 3715.7305 3715.9797 2.4943 5.9055 4.6701 4.8212 7.0870 4.8560 2.8980 3.8496 2.8942 2.0463 2.2730 5.1294 1.8899 3.2698 1.2341 1.5001 2.1660 2.0095 3.3606 2.2902 2.7333 3.2418 2.0510 2.2258 2.2827 2.4520 1.9961 1.9003 1.4378 1.2468 1.1839 1.1798 2.6178 2.7053 5.3776 5.4407 11.1908 11.1976 1.3129 2.8633 1.3004 4.1775 3.0422 3.4206 2.2440 2.0056 1.1897 1.7416 1.4105 1.7146 2.7683 6.8913 2.4809 1.5138 2.7063 2.6015 2.1045 2.1990 1.7078 2.2094 1.9393 2.1141 1.8626 2.0850 1.7059 1.1879 1.2331 1.3356 1.8590 1.2552 1.4996 2.0750 1.4168 1.4701 1.5131 1.5627 1.4574 1.6010 1.2503 1.2203 1.2203 1.0722 1.0786 1.0590 1.0544 1.0709 1.0666 1.0624 1.0539 1.0768 1.0501 1.0586 1.2044 1.2181 7.1174 7.2612 1.0749 1.0639 1.0360 1.0385 1.0580 1.0583 1.0396 1.0973 1.0572 1.0593 1.0992 1.1031 1.0990 1.0989 1.0992 1.0988 1.0986 1.1010 1.1053 1.1057 1.0446 1.0447 1.1053 1.1053 0.0000 0.0027 0.0038 0.0052 0.0105 0.0100 0.0076 0.0137 0.0179 0.0158 0.0237 0.0801 0.0398 0.0730 0.0285 0.0445 0.0725 0.0692 0.1361 0.0997 0.1519 0.1993 0.1411 0.1844 0.2211 0.2771 0.2693 0.2601 0.2066 0.1802 0.1752 0.1787 0.4209 0.4958 1.1860 1.2146 3.1932 3.2683 0.4268 0.9647 0.4707 1.6070 1.1955 1.3771 1.0254 0.9572 0.5824 0.9022 0.7437 0.9360 1.6061 4.0311 1.4922 0.9524 1.7814 1.7225 1.3975 1.4618 1.1978 1.6360 1.5585 1.7119 1.5196 1.8143 1.4954 1.0795 1.1453 1.2720 1.8159 1.2432 1.5176 2.1087 1.4766 1.5350 1.6369 1.6992 1.5955 1.7785 1.3942 1.3869 1.3932 1.3323 1.3606 1.3416 1.3392 1.3674 1.3661 1.3714 1.3631 1.3958 1.3691 1.3859 1.7938 1.8163 11.9160 12.2651 5.5264 5.4929 5.3647 5.3954 5.5075 5.5358 5.4455 5.8435 5.6567 5.6744 5.9472 5.9820 6.0479 6.0781 6.0913 6.1107 6.1141 6.1387 6.1829 6.1878 7.7958 7.7991 8.9914 8.9926 0.0103 6.2668 3.6944 4.1947 2.1650 0.7321 5.3370 13.1461 0.5460 0.5745 1.8276 0.5377 1.0269 8.6921 1.1407 1.4400 3.8353 2.1305 14.8025 3.8464 1.7858 1.3048 14.4490 0.4259 1.4289 3.4089 28.0812 36.6300 271.7485 64.3310 124.7888 126.1603 6.4559 2.3589 2.5843 3.0358 80.8518 0.0851 15.4636 5.4786 12.1768 4.9158 28.7193 37.0464 7.0022 1.1871 4.8700 10.2469 3.9651 3.8038 153.1003 66.4208 109.0442 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