Gaussian 09 GINC-KIMIK2080 CBGUSER 000263992 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.33339999999976 0 1 AuxInfo=1/0/N:23,24,11,12,21,22,17,18,15,16,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:38SSNNN2N2N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s3s7;s4s8;s5s13;s6s14;s3s5;s4s6;s1s9s15;s2s10s16;s7s9;s8s10;s1;s2;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25849.inp" -scrdir="/scratch/" chk=000263992.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263992 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 32 32 14 14 14 14 14 14 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 15 16 17 18 21 22 23 23 23 24 24 24 19 23 20 24 11 13 17 12 14 18 15 17 16 18 13 21 14 22 19 21 20 22 12 25 26 27 28 15 16 19 20 29 30 31 32 33 34 35 36 37 38 1.7386 1.8 1.7387 1.8 1.4676 1.3998 1.434 1.4676 1.3998 1.434 1.404 1.3373 1.404 1.3373 1.372 1.3553 1.3721 1.3552 1.35 1.383 1.35 1.3831 1.5463 1.1154 1.1207 1.1207 1.1155 1.4479 1.4479 1.4135 1.4135 1.082 1.082 1.1028 1.1028 1.0993 1.0986 1.0969 1.0969 1.0993 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 11 11 13 12 12 14 15 16 13 14 19 20 3 3 3 12 12 25 4 4 4 11 11 27 3 3 7 4 4 8 5 5 13 6 6 14 3 3 5 4 4 6 1 1 9 2 2 10 7 7 9 8 8 10 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 4 4 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 13 17 17 14 18 18 17 18 21 22 21 22 12 25 26 25 26 26 11 27 28 27 28 28 7 15 15 8 16 16 13 19 19 14 20 20 5 29 29 6 30 30 9 15 15 10 16 16 9 31 31 10 32 32 33 34 35 34 35 35 36 37 38 37 38 38 104.4696 104.4694 125.1033 128.1786 106.176 125.1057 128.1785 106.1754 106.1588 106.1586 113.5864 113.5875 119.0546 119.0522 112.5313 109.3498 108.3653 109.3412 110.2076 106.8808 112.534 108.3665 109.3478 110.2068 109.3413 106.8794 129.8322 105.7079 124.4496 129.8332 105.7086 124.4479 109.7099 134.2371 116.0524 109.71 134.2366 116.0527 112.1921 121.6817 126.125 112.1919 121.6815 126.1255 120.465 119.2834 120.2516 120.4678 119.2789 120.2532 126.6016 117.4075 115.9909 126.6028 117.411 115.9862 111.8767 111.9413 108.0011 107.0564 108.9137 108.9888 108.0023 111.8753 111.9419 108.9134 108.9858 107.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 24 24 20 20 20 13 13 13 17 17 17 11 11 17 17 11 11 13 13 14 14 14 18 18 18 12 12 18 18 12 12 14 14 17 17 15 15 18 18 16 16 21 21 13 13 22 22 14 14 21 21 19 19 22 22 20 20 3 3 3 25 25 25 26 26 26 3 3 7 7 4 4 8 8 5 5 13 13 6 6 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 23 23 23 20 20 24 24 24 11 11 11 11 11 11 13 13 13 13 17 17 17 17 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 17 17 16 16 18 18 13 13 21 21 14 14 22 22 19 19 21 21 20 20 22 22 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 9 15 33 34 35 10 16 36 37 38 12 25 26 12 25 26 7 15 7 15 5 29 5 29 11 27 28 11 27 28 8 16 8 16 6 30 6 30 13 19 3 29 14 20 4 30 3 15 9 31 4 16 10 32 1 15 7 31 2 16 8 32 4 27 28 4 27 28 4 27 28 5 19 5 19 6 20 6 20 1 9 1 9 2 10 2 10 0.5733 -179.5016 59.1553 -61.0106 179.0064 0.5724 -179.5014 179.0438 59.1932 -60.9756 -99.8902 138.3935 22.2344 70.4739 -51.2425 -167.4016 -6.8621 174.2817 -178.9875 2.1563 -174.2445 6.1318 -2.4421 177.9342 -100.1253 22.0009 138.158 70.2532 -167.6205 -51.4635 -6.8476 174.2971 -178.9849 2.1599 -174.2598 6.1008 -2.4448 177.9158 -0.1575 179.5166 1.5918 -178.8046 -0.1558 179.5188 1.5924 -178.7875 -179.1487 -0.484 0.745 -179.2165 -179.1434 -0.4797 0.7425 -179.2277 179.8516 -0.0728 -0.4947 179.4673 179.8548 -0.0707 -0.4953 179.4752 54.8491 -66.2304 176.5696 176.5704 55.4909 -61.7092 -66.2275 172.693 55.493 -1.3143 178.9456 179.7508 0.0107 -1.3177 178.9418 179.7482 0.0078 0.6984 -179.3763 -179.6431 0.2822 0.6963 -179.3773 -179.6447 0.2817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 13995 LenP2D= 43416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.68D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00347 0.00370 0.00738 0.00790 0.00858 0.01168 0.01182 0.01183 0.01529 0.01645 0.01673 0.01685 0.01687 0.01730 0.01744 0.01851 0.01852 0.01890 0.01956 0.02055 0.02104 0.02121 0.02142 0.02160 0.02533 0.04101 0.04278 0.04997 0.05356 0.05398 0.09465 0.09488 0.09993 0.10028 0.10424 0.10425 0.11738 0.12856 0.12924 0.15951 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16186 0.19703 0.21993 0.22081 0.22993 0.23161 0.23614 0.23863 0.24863 0.24987 0.24993 0.24997 0.24999 0.25000 0.25000 0.25000 0.25034 0.25183 0.25493 0.26115 0.26954 0.27857 0.29608 0.31489 0.31613 0.31750 0.32030 0.32148 0.33379 0.33488 0.33763 0.33788 0.33832 0.33941 0.34024 0.34047 0.34487 0.34560 0.35753 0.35823 0.36027 0.36340 0.39061 0.39095 0.42113 0.42247 0.42466 0.42581 0.45005 0.46259 0.46907 0.47850 0.49196 0.49720 0.52602 0.52784 0.54109 0.54248 0.55362 0.56005 RFO step: Lambda=-1.26462010D-07. 1 2 0.00187227 0.00000098 0.00000082 0.00000053 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 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 3.41386 3.55753 3.41423 3.55747 2.77314 2.64316 2.65800 2.77296 2.64298 2.65789 2.65948 2.53948 2.65970 2.53941 2.56977 2.57872 2.56984 2.57867 2.57861 2.59152 2.57873 2.59133 2.92880 2.08860 2.08618 2.08620 2.08865 2.70186 2.70206 2.68477 2.68478 2.05600 2.05603 2.06597 2.06596 2.07574 2.07578 2.08061 2.08059 2.07573 2.07575 1.74485 1.74422 2.17592 2.25649 1.85047 2.17586 2.25651 1.85056 1.81927 1.81922 1.95417 1.95418 2.08011 2.08029 1.97100 1.91532 1.85963 1.89884 1.92690 1.89049 1.97153 1.85991 1.91489 1.92633 1.89929 1.89019 2.22783 1.84317 2.21209 2.22776 1.84316 2.21218 1.93002 2.33528 2.01788 1.92992 2.33552 2.01774 1.98178 2.12958 2.17182 1.98184 2.12951 2.17183 2.09848 2.10294 2.08176 2.09765 2.10382 2.08172 2.22033 2.03655 2.02630 2.22025 2.03651 2.02641 1.91487 1.91626 1.83571 1.91500 1.94036 1.94021 1.83581 1.91493 1.91586 1.94040 1.94048 1.91493 0.00573 -3.13635 1.04682 -1.05907 3.13519 0.00686 -3.13628 -3.14146 1.05322 -1.05237 -1.79325 2.36821 0.32509 1.31783 -0.80389 -2.84701 -0.02786 3.12746 3.13830 0.01043 -3.12670 0.01131 -0.01121 3.12680 -1.78614 0.33201 2.37470 1.32772 -2.83732 -0.79463 -0.02588 3.12989 3.13805 0.01063 -3.12916 0.00935 -0.01130 3.12721 0.00038 -3.14095 0.00667 -3.13123 0.00058 -3.13967 0.00661 -3.13181 -3.13197 -0.00688 0.00288 -3.13486 -3.13105 -0.00650 0.00276 -3.13457 3.13902 -0.00209 0.00138 3.13914 3.13746 -0.00261 0.00160 3.13895 0.97972 -1.10042 3.11084 3.11071 1.03057 -1.04135 -1.10011 3.10294 1.03101 -0.00701 3.13438 -3.13503 0.00636 -0.00725 3.13326 -3.13483 0.00568 -0.00111 3.14000 3.14075 -0.00133 -0.00049 3.13958 -3.14068 -0.00062 -0.00005 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00020 0.00001 -0.00020 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00002 0.00003 0.00004 0.00004 0.00003 0.00007 0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00006 0.00006 -0.00005 -0.00001 0.00007 -0.00003 -0.00003 0.00007 0.00012 0.00011 0.00006 0.00006 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00008 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00006 -0.00003 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 -0.00006 0.00007 -0.00001 -0.00006 0.00007 0.00000 -0.00010 0.00008 0.00002 -0.00010 0.00008 0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 -0.00003 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0.00028 -0.00072 0.00067 -0.00043 -0.00048 -0.00048 -0.00032 -0.00038 -0.00037 -0.00034 -0.00039 -0.00039 0.00111 0.00068 0.00024 -0.00019 0.00126 0.00075 0.00034 -0.00017 -0.00012 -0.00045 0.00044 0.00011 -0.00015 -0.00055 0.00052 0.00011 3.41325 3.55748 3.41364 3.55742 2.77317 2.64302 2.65798 2.77300 2.64283 2.65788 2.65930 2.53946 2.65952 2.53939 2.56972 2.57867 2.56980 2.57863 2.57866 2.59145 2.57878 2.59125 2.92872 2.08859 2.08612 2.08614 2.08862 2.70187 2.70208 2.68494 2.68495 2.05599 2.05603 2.06595 2.06594 2.07575 2.07578 2.08063 2.08061 2.07575 2.07575 1.74496 1.74432 2.17587 2.25656 1.85048 2.17591 2.25647 1.85058 1.81929 1.81923 1.95415 1.95416 2.08021 2.08040 1.97103 1.91535 1.85955 1.89891 1.92689 1.89045 1.97152 1.85993 1.91484 1.92639 1.89933 1.89014 2.22782 1.84317 2.21212 2.22776 1.84314 2.21220 1.93003 2.33524 2.01791 1.92994 2.33547 2.01777 1.98175 2.12957 2.17186 1.98182 2.12947 2.17189 2.09870 2.10288 2.08161 2.09787 2.10376 2.08156 2.22035 2.03655 2.02629 2.22026 2.03651 2.02642 1.91489 1.91622 1.83575 1.91495 1.94036 1.94025 1.83585 1.91497 1.91579 1.94039 1.94054 1.91488 0.00576 -3.13665 1.04797 -1.05784 3.13638 0.00694 -3.13661 -3.13975 1.05489 -1.05061 -1.79506 2.36628 0.32323 1.31793 -0.80392 -2.84696 -0.02646 3.12798 3.13816 0.00941 -3.12769 0.00985 -0.01057 3.12697 -1.78690 0.33133 2.37394 1.32858 -2.83638 -0.79377 -0.02481 3.13003 3.13781 0.00946 -3.12980 0.00827 -0.01055 3.12752 -0.00034 -3.14114 0.00673 -3.13070 -0.00023 -3.13984 0.00665 -3.13133 -3.13307 -0.00692 0.00328 -3.13537 -3.13235 -0.00667 0.00339 -3.13534 3.13888 -0.00190 0.00089 3.13956 3.13733 -0.00233 0.00088 3.13962 0.97928 -1.10091 3.11036 3.11039 1.03020 -1.04172 -1.10045 3.10255 1.03063 -0.00589 3.13507 -3.13479 0.00617 -0.00599 3.13401 -3.13449 0.00551 -0.00123 3.13955 3.14119 -0.00122 -0.00064 3.13902 -3.14016 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.008169 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.626543e-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 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 15 16 17 18 21 22 23 23 23 24 24 24 19 23 20 24 11 13 17 12 14 18 15 17 16 18 13 21 14 22 19 21 20 22 12 25 26 27 28 15 16 19 20 29 30 31 32 33 34 35 36 37 38 1.8065 1.8826 1.8067 1.8825 1.4675 1.3987 1.4066 1.4674 1.3986 1.4065 1.4073 1.3438 1.4075 1.3438 1.3599 1.3646 1.3599 1.3646 1.3645 1.3714 1.3646 1.3713 1.5499 1.1052 1.104 1.104 1.1053 1.4298 1.4299 1.4207 1.4207 1.088 1.088 1.0933 1.0933 1.0984 1.0985 1.101 1.101 1.0984 1.0984 -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 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 19 20 11 11 13 12 12 14 15 16 13 14 19 20 3 3 3 12 12 25 4 4 4 11 11 27 3 3 7 4 4 8 5 5 13 6 6 14 3 3 5 4 4 6 1 1 9 2 2 10 7 7 9 8 8 10 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 4 4 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 13 17 17 14 18 18 17 18 21 22 21 22 12 25 26 25 26 26 11 27 28 27 28 28 7 15 15 8 16 16 13 19 19 14 20 20 5 29 29 6 30 30 9 15 15 10 16 16 9 31 31 10 32 32 33 34 35 34 35 35 36 37 38 37 38 38 99.9723 99.9364 124.671 129.2871 106.0242 124.6675 129.2885 106.0294 104.2366 104.2337 111.9657 111.9661 119.1814 119.1917 112.9297 109.7395 106.5492 108.7958 110.4032 108.3174 112.9604 106.5652 109.7149 110.3704 108.8214 108.2998 127.6453 105.6059 126.7437 127.6412 105.605 126.7483 110.5819 133.8018 115.6162 110.5765 133.8153 115.6082 113.5474 122.016 124.4362 113.5513 122.0117 124.4367 120.2339 120.4898 119.2763 120.1864 120.5397 119.2738 127.2156 116.6857 116.0984 127.2109 116.6837 116.105 109.714 109.7938 105.1783 109.7212 111.1745 111.1659 105.1844 109.7174 109.7707 111.1766 111.1813 109.7172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 24 24 20 20 20 13 13 13 17 17 17 11 11 17 17 11 11 13 13 14 14 14 18 18 18 12 12 18 18 12 12 14 14 17 17 15 15 18 18 16 16 21 21 13 13 22 22 14 14 21 21 19 19 22 22 20 20 3 3 3 25 25 25 26 26 26 3 3 7 7 4 4 8 8 5 5 13 13 6 6 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 19 19 23 23 23 20 20 24 24 24 11 11 11 11 11 11 13 13 13 13 17 17 17 17 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 17 17 16 16 18 18 13 13 21 21 14 14 22 22 19 19 21 21 20 20 22 22 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 9 15 33 34 35 10 16 36 37 38 12 25 26 12 25 26 7 15 7 15 5 29 5 29 11 27 28 11 27 28 8 16 8 16 6 30 6 30 13 19 3 29 14 20 4 30 3 15 9 31 4 16 10 32 1 15 7 31 2 16 8 32 4 27 28 4 27 28 4 27 28 5 19 5 19 6 20 6 20 1 9 1 9 2 10 2 0.3286 -179.6996 59.9782 -60.6805 179.6333 0.3931 -179.6954 -179.9923 60.3449 -60.2965 -102.7458 135.6886 18.6265 75.5063 -46.0593 -163.1214 -1.5963 179.1903 179.8111 0.5978 -179.1466 0.648 -0.6421 179.1525 -102.3382 19.0226 136.0601 76.0729 -162.5663 -45.5289 -1.4827 179.3296 179.7968 0.6091 -179.2876 0.5358 -0.6473 179.1761 0.022 -179.9634 0.3824 -179.4065 0.033 -179.8897 0.3787 -179.4397 -179.4485 -0.394 0.165 -179.6143 -179.3962 -0.3727 0.158 -179.5979 179.8527 -0.1195 0.079 179.8594 179.7631 -0.1496 0.0916 179.8487 56.1336 -63.0495 178.238 178.2306 59.0476 -59.6649 -63.0316 177.7853 59.0728 -0.4014 179.587 -179.624 0.3643 -0.4156 179.5226 -179.6128 0.3254 -0.0636 179.9085 179.9516 -0.0763 -0.0278 179.8845 -179.9476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.33339999999976 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1.08793 0.80996 1.80770 1.79029 1.79935 0.20926 0.21151 0.21021 0.82043 0.60483 0.71955 0.82447 0.25667 0.54822 0.74103 1.22737 0.97744 1.00744 1.08792 0.81000 1.80324 1.79475 1.79934 0.20988 0.21089 0.21021 0.76458 0.66076 0.71945 0.68017 0.40118 0.54811 1.15923 0.83099 0.82734 0.72198 1.11039 0.98044 0.98410 0.38829 0.08483 0.08723 1.15923 0.83099 0.82736 0.72192 1.07234 1.01858 0.98400 0.31247 0.16092 0.08697 1.15981 0.83026 0.88988 0.76748 0.89796 0.96807 1.04072 0.27882 0.01398 0.19375 1.15981 0.83026 0.88986 0.76754 0.93579 0.92918 1.04179 0.22948 0.06224 0.19485 1.15972 0.83035 0.88282 0.74443 0.90651 1.05485 0.97502 0.29694 0.12016 0.05716 1.15972 0.83035 0.88284 0.74425 0.96241 0.99798 0.97598 0.28074 0.13516 0.05848 1.15970 0.83037 0.87995 0.74847 0.88169 1.10390 0.95616 0.25947 0.20925 -0.03178 1.15970 0.83037 0.87994 0.74852 0.92392 1.06234 0.95547 0.21748 0.25294 -0.03348 1.17430 0.81427 0.73179 0.65843 0.87873 0.80354 0.95708 0.08800 0.10367 0.19109 1.17430 0.81427 0.73179 0.65837 0.82914 0.85362 0.95660 0.06362 0.12804 0.19068 1.17430 0.81408 0.76633 0.27522 0.83823 0.85271 0.88731 0.20387 0.03250 -0.00932 1.17430 0.81408 0.76633 0.27531 0.85071 0.83986 0.88768 0.18166 0.05429 -0.00862 1.17425 0.81395 0.75728 0.36200 0.85628 0.91702 0.84989 0.20794 -0.15075 0.10237 1.17425 0.81395 0.75730 0.36187 0.87133 0.90202 0.84984 0.13256 -0.07624 0.10312 1.17445 0.81414 0.78237 0.43331 0.80997 0.89418 0.84865 0.19945 0.12028 0.11694 1.17445 0.81414 0.78239 0.43329 0.81940 0.88532 0.84798 0.17219 0.14761 0.11676 1.17433 0.81392 0.75367 0.66060 0.79981 0.91443 0.89179 0.22190 0.09897 0.05225 1.17433 0.81392 0.75366 0.66073 0.82843 0.88581 0.89180 0.17578 0.14594 0.05139 1.17447 0.81421 0.78246 0.48355 0.76858 0.83331 0.94753 0.20289 0.20890 0.15722 1.17447 0.81421 0.78245 0.48355 0.78231 0.81955 0.94757 0.20561 0.20629 0.15735 1.17418 0.81435 0.72668 0.80830 0.97011 0.86169 0.90965 0.26347 0.17079 0.16547 1.17418 0.81435 0.72668 0.80828 0.95467 0.87660 0.91019 0.24821 0.18570 0.16582 0.50700 0.25581 0.50157 0.23555 0.50155 0.23556 0.50700 0.25578 0.51332 0.21409 0.51331 0.21405 0.51046 0.24524 0.51048 0.24525 0.50463 0.21158 0.50529 0.21357 0.50620 0.24189 0.50620 0.24189 0.50464 0.21162 0.50528 0.21356 0.6010 3.5875 -0.0059 3.6375 -159.9685 -115.7635 -161.5410 7.1584 7.9442 -1.9083 -14.2108 29.9941 -15.7833 7.1584 7.9442 -1.9083 55.7227 112.3728 63.3250 36.3906 -7.3552 10.7083 26.2454 48.3811 23.4936 -25.1002 -5857.3550 -3467.1254 -1544.4269 308.6923 -93.2401 86.0025 34.2604 -214.4387 18.4165 -1383.2238 -1333.9978 -970.1355 -10.2653 -96.7117 62.6725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.33339999999976 AuxInfo=1/0/N:23,24,11,12,21,22,17,18,15,16,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:38SSNNN2N2N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s3s7;s4s8;s5s13;s6s14;s3s5;s4s6;s1s9s15;s2s10s16;s7s9;s8s10;s1;s2;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.681830 0.000000 5.054555 6.960852 0.000000 6.958577 5.055494 2.979037 0.000000 3.355344 7.339534 2.300995 4.672266 0.000000 7.346561 3.357024 4.677991 2.300964 6.022477 0.000000 4.670283 6.387966 2.475684 3.667369 3.645725 4.138740 0.000000 6.364637 4.670499 3.653871 2.475588 4.111225 3.645898 4.903417 0.000000 2.758267 6.658759 4.086084 5.558250 3.773981 5.579173 2.450808 5.941328 0.000000 6.637164 2.757862 5.550011 4.085855 5.556116 3.774195 5.948599 2.450649 6.322393 0.000000 6.486543 7.271657 1.467482 2.515873 3.722632 4.487146 3.066990 3.951306 5.193910 6.030620 0.000000 7.269527 6.487311 2.515506 1.467388 4.483483 3.722521 3.958165 3.066686 6.034709 5.193506 1.549856 0.000000 4.102965 6.542102 1.398701 3.464402 2.332286 4.500275 1.359863 4.160312 2.707967 5.517932 2.538726 3.507822 0.000000 6.531101 4.103609 3.458544 1.398605 4.485200 2.332388 4.169609 1.359899 5.521174 2.707820 3.504848 2.538518 3.776076 0.000000 2.808293 6.795014 2.253123 4.462330 1.407337 5.397761 2.493939 4.399368 2.403432 5.513803 3.678468 4.546905 1.429764 4.381514 0.000000 6.790863 2.809163 4.461770 2.253116 5.388532 1.407453 4.417498 2.494114 5.526651 2.403464 4.546950 3.678383 4.388540 1.429866 4.985482 0.000000 4.639278 7.393798 1.406555 3.852885 1.343836 5.601559 3.570690 3.616560 4.503531 5.548535 2.597287 3.349318 2.240738 3.929733 2.171796 5.061955 0.000000 7.401431 4.640739 3.859978 1.406494 5.603734 1.343800 3.642512 3.570654 5.568593 4.503480 3.354215 2.597161 3.945040 2.240690 5.071761 2.171817 4.941522 0.000000 1.806535 6.840039 3.572838 5.442350 2.601332 5.875051 2.863932 5.368296 1.364541 5.951874 4.914467 5.757945 2.412281 5.253511 1.420721 5.530698 3.581100 5.787510 0.000000 6.830461 1.806735 5.439487 3.572755 5.861213 2.601574 5.383637 2.863973 5.962241 1.364608 5.756735 4.914272 5.257635 2.412266 5.526947 1.420727 5.774330 3.581157 5.880796 0.000000 4.033300 6.426648 3.613104 4.765190 4.109324 4.748352 1.364598 5.697699 1.371372 6.288047 4.406358 5.243975 2.258226 5.014159 2.728276 4.990829 4.438286 4.582493 2.359540 5.705141 0.000000 6.398596 4.033088 4.752570 3.612999 4.718537 4.109581 5.698668 1.364576 6.280456 1.371272 5.237707 4.406049 5.005223 2.258243 4.971411 2.728462 4.556715 4.438297 5.687863 2.359635 6.243371 0.000000 1.882566 7.987324 6.398176 8.016683 5.075968 7.934902 5.311082 7.679881 2.899357 7.553749 7.728217 8.516706 5.200431 7.621945 4.197412 7.569558 6.267113 8.163286 2.825865 7.530738 4.248907 7.611856 0.000000 7.975543 1.882533 8.013114 6.397524 7.919055 5.076799 7.695386 5.309281 7.565690 2.897396 8.514866 7.727147 7.625630 5.199418 7.565027 4.197148 8.148656 6.267407 7.530496 2.825246 7.630809 4.246649 8.301317 0.000000 7.068628 8.313313 2.114390 3.448000 4.097264 5.530093 3.950564 4.666153 5.984874 6.908986 1.105239 2.174264 3.326993 4.414096 4.300789 5.558853 2.855913 4.345431 5.599907 6.742990 5.262545 5.985300 8.410389 9.500552 0.000000 6.694323 7.363935 2.072470 2.813172 4.341787 4.358264 2.619830 4.687000 4.982595 6.519591 1.103959 2.194028 2.603852 3.969445 3.957965 4.735629 3.413572 3.178453 4.988483 6.032047 3.973229 5.913341 7.713482 8.770307 1.790868 0.000000 7.361075 6.694945 2.812331 2.072604 4.353309 4.341233 4.693820 2.622115 6.523924 4.983589 2.193616 1.103968 3.972355 2.604972 4.735290 3.958324 3.171659 3.412666 6.033169 4.988994 5.919886 3.975034 8.771665 7.712585 2.509410 3.107978 0.000000 8.311654 7.068726 3.448031 2.114017 5.527420 4.094953 4.672182 3.953498 6.912809 5.986243 2.174617 1.105265 4.416706 3.328183 5.559059 4.300529 4.341987 2.852767 6.744273 5.600137 5.991005 5.265127 9.502709 8.409830 2.490506 2.510473 1.790698 0.000000 5.506407 7.966328 2.187402 4.202972 2.154807 6.181270 4.567766 3.730648 5.586750 5.881224 2.920402 3.445605 3.279136 4.272653 3.229219 5.561507 1.087989 5.450547 4.616709 6.251149 5.508184 4.717368 7.221613 8.634287 2.859244 3.911103 2.966286 4.340743 0.000000 7.980593 5.508129 4.214359 2.187318 6.189416 2.154793 3.760643 4.567683 5.906188 5.586741 3.453616 2.920231 4.292278 3.279072 5.576686 3.229275 5.455965 1.088007 6.269872 4.616834 4.747477 5.508183 8.655282 7.222292 4.346719 2.978199 3.909542 2.854038 5.968716 0.000000 4.854242 6.598847 4.540255 5.318741 5.201806 4.929316 2.096982 6.485979 2.096421 6.886488 5.124075 5.895865 3.255460 5.648497 3.820957 5.410087 5.478488 4.854889 3.325812 6.132424 1.093262 6.997601 4.697587 7.919825 5.992760 4.508287 6.680231 6.519790 6.533044 4.860674 0.000000 6.561884 4.853798 5.302894 4.540124 4.892773 5.202056 6.482067 2.096937 6.872380 2.096405 5.887926 5.123713 5.634975 3.255465 5.384679 3.821141 4.824631 5.478471 6.108219 3.325929 6.991862 1.093259 7.892145 4.694876 6.512419 6.671874 4.510430 5.996036 4.826191 6.532998 7.816494 0.000000 2.479052 7.128125 6.462881 7.684359 5.364460 7.315864 5.158603 7.386596 2.779765 6.987552 7.719334 8.359633 5.207302 7.224305 4.366921 6.983054 6.469551 7.696169 2.996323 6.858596 4.022540 7.225893 1.098432 7.458263 8.512980 7.657054 8.663108 9.326956 7.457521 8.216259 4.344149 7.591074 0.000000 2.480160 8.588795 6.471958 8.249676 5.373400 8.201002 5.167623 8.207459 2.786767 8.268099 7.732802 8.666963 5.218681 8.033464 4.376595 8.001570 6.479898 8.321087 3.004065 8.125513 4.029930 8.288740 1.098453 9.083432 8.370120 7.595247 9.020495 9.593949 7.469971 8.684319 4.351164 8.643661 1.796512 0.000000 2.416953 8.678996 7.311347 8.965057 5.769313 8.892161 6.382450 8.424066 3.992075 8.178890 8.685374 9.454729 6.182930 8.480971 5.069784 8.436357 7.034466 9.165628 3.774210 8.273288 5.347470 8.244999 1.101011 8.790510 9.329047 8.732160 9.634455 10.467815 7.922252 9.700734 5.788717 8.411062 1.814515 1.814438 0.000000 8.677114 2.417003 8.965762 7.311370 8.882510 5.770943 8.445907 6.380910 8.200306 3.990189 9.455583 8.684983 8.490512 6.182406 8.438903 5.070033 9.155640 7.035630 8.281841 3.773823 8.272280 5.345274 8.802084 1.101000 10.468076 9.636310 8.731297 9.328214 9.683389 7.923970 8.447875 5.785830 7.886351 9.574112 9.248899 0.000000 7.113212 2.479066 7.682887 6.465590 7.302737 5.366461 7.398092 5.162046 6.993580 2.783559 8.360267 7.722508 7.227124 5.210234 6.978218 4.369254 7.685703 6.471825 6.855249 2.998992 7.238509 4.026292 7.451381 1.098430 9.328103 8.662209 7.662500 8.516537 8.201573 7.459779 7.609971 4.348006 6.647755 8.298739 7.867838 1.814526 0.000000 8.564423 2.479803 8.236740 6.466154 8.172129 5.371562 8.216280 5.158961 8.271244 2.778168 8.657751 7.725528 8.028311 5.212101 7.985977 4.372399 8.294361 6.476470 8.114571 2.999350 8.300647 4.020293 9.072589 1.098439 9.583885 9.013188 7.586768 8.364948 8.650231 7.467227 8.665745 4.340577 8.296496 9.877022 9.551070 1.814584 1.796454 0.000000 0.2576999 0.1614954 0.1256380 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= 260 260 261 262 262 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 13873 LenP2D= 42951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.76D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 257 257 257 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1774.27867798078 -1774.24155971054 0.037118270242 -1774.50296622018 -0.261406509640 -1774.47541621768 0.027550002506 -1774.55748292807 -0.082066710391 -1774.56991814339 -0.012435215322 -1774.57031717812 -0.000399034729 -1774.57036144620 -0.000044268083 -1774.57036897129 -0.000007525088 -1774.57044146699 -0.000072495704 -1774.57044338828 -0.000001921284 -1774.57044216663 0.000001221647 -1774.57044414865 -0.000001982019 -1774.57044420753 -0.000000058879 -1774.57044420988 -0.000000002357 -1774.57044421027 -0.000000000382 -1774.57044421024 0.000000000029 -1774.57044421029 -0.000000000049 -1774.57044421 18 1.768339762655e+03 -8.847558060734e+03 2.965849257367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36434520e-01 1.41143049e+00 -2.33611353e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 7 7 7 7 7 7 7 7 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 0.011944340 -0.005638878 -0.040734160 -0.012997750 -0.001352126 0.040780599 -0.002377810 -0.004449591 -0.005383480 0.000911473 -0.005021034 0.005354629 0.002093351 -0.005359527 -0.006837270 -0.003703696 -0.004330781 0.006877056 -0.001730770 0.013338787 -0.006645660 0.006084427 0.012068504 0.006638969 -0.006573348 0.005395316 0.019021624 0.007929573 0.002896255 -0.019122930 0.006986594 0.007209619 0.007760391 -0.004332523 0.009027375 -0.007839429 0.006120323 -0.016850991 0.000148274 -0.011272947 -0.013899347 -0.000039530 -0.007087233 0.025778935 0.003452113 0.015085039 0.022015952 -0.003577270 -0.002455684 -0.001295142 0.023732847 0.001732067 -0.002018697 -0.023724009 -0.003947974 0.010975418 0.005593741 0.007303428 0.009128787 -0.005575075 0.003156649 -0.009386259 -0.002358599 -0.006129251 -0.007889703 0.002395067 -0.002697681 -0.017924010 0.025589381 -0.003343144 -0.017880696 -0.025511294 -0.004295707 -0.003821284 0.001184942 0.000586341 -0.004036002 -0.009883874 -0.001844769 -0.003654306 0.009933997 0.002809202 -0.004987156 -0.001176268 0.000612810 0.001796705 -0.003453018 0.000023868 0.001894736 0.003431679 0.001308968 0.001524658 -0.006144273 -0.000711537 0.001890027 0.006133681 -0.001824418 0.000856061 -0.000635528 0.001641726 0.001550469 0.000461017 0.001198105 -0.000086270 -0.004432199 -0.001149871 0.000324102 0.004429920 0.002011202 0.000227354 0.000634827 -0.001063371 0.001982741 -0.000480889 0.040780599 0.010173987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1774.58484304108 -1774.58484050644 0.000002534639 -1774.58493041267 -0.000089906227 -1774.58492621986 0.000004192811 -1774.58493279755 -0.000006577687 -1774.58493297594 -0.000000178396 -1774.58493348056 -0.000000504616 -1774.58493349460 -0.000000014042 -1774.58493349495 -0.000000000346 -1774.58493349507 -0.000000000119 -1774.58493349510 -0.000000000034 -1774.58493350 11 1.768144643430e+03 -8.774957929364e+03 2.929600152672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V V V V V V V V V V V V V V V V V V V V -88.101031 -88.100980 -14.083014 -14.082886 -14.020338 -14.020276 -14.013134 -14.012985 -14.012022 -14.011971 -9.988910 -9.988816 -9.986381 -9.986289 -9.982778 -9.982649 -9.979554 -9.979435 -9.973234 -9.973181 -9.952474 -9.952350 -9.919132 -9.919124 -7.702030 -7.701983 -5.725191 -5.725143 -5.719517 -5.719469 -5.712026 -5.711978 -0.973519 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0.248053 0.253301 0.253918 0.255736 0.266402 0.270417 0.270618 0.271634 0.274144 0.279244 0.283196 0.297861 0.298042 0.301741 0.307586 0.314429 0.318284 0.320347 0.321330 0.333181 0.340960 0.341681 0.348769 0.360652 0.366818 0.373556 0.379982 0.389146 0.390109 0.403417 0.405633 0.417840 0.435283 0.444544 0.447184 0.454689 0.459599 0.471390 0.478235 0.487935 0.491761 0.502642 0.502998 0.516549 0.518139 0.535646 0.556516 0.561225 0.571947 0.579376 0.580928 0.594907 0.595305 0.611104 0.616323 0.625100 0.636396 0.640600 0.650482 0.656668 0.671481 0.674987 0.676224 0.693482 0.695168 0.700057 0.712675 0.728957 0.739625 0.754286 0.770024 0.803526 0.818163 0.819772 0.838434 0.844630 0.849010 0.860550 0.863488 0.870255 0.881558 0.888716 0.892858 0.931286 0.946838 0.958628 0.971677 0.986388 1.023445 1.055058 1.067027 1.070427 1.071685 1.075599 1.082939 1.087075 1.113295 1.119705 1.127832 1.143833 1.151951 1.180391 1.180552 1.211574 1.217838 1.224170 1.249420 1.302399 1.376278 1.421418 1.425014 1.444297 1.461468 1.467616 1.530977 1.536382 5.113651 5.114482 5.132512 5.134673 5.220241 5.223615 7.443735 7.451997 22.349531 22.355708 22.444185 22.446718 22.479335 22.489091 22.494533 22.548121 22.548417 22.566472 22.588170 22.592746 22.707705 22.710538 31.459782 31.473335 31.506247 31.517614 31.521176 31.532825 31.553290 31.558395 191.699449 191.708889 121.096046 121.096045 22.044576 22.044593 22.045780 22.045813 22.046898 22.046893 22.045771 22.045776 15.952639 15.952642 15.954981 15.954987 15.955119 15.955123 15.958401 15.957277 15.956086 15.956093 15.951509 15.951501 15.956283 15.956287 18.392788 18.392780 17.452875 17.452853 17.461699 17.461703 17.472354 17.472356 1.773464 1.801398 1.848796 1.854067 1.911897 2.036326 2.059463 2.135662 1.943376 1.956910 1.790302 1.857790 1.822062 1.657887 1.666348 1.674949 1.764417 1.787936 1.677429 1.700400 1.749623 1.838049 1.618443 1.533948 1.524701 1.701438 1.209925 1.540364 1.565448 1.307825 1.498745 1.246558 1.507173 1.320875 1.305825 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2.158420 2.499766 2.650665 3.288895 3.118109 2.341875 2.497165 2.866084 3.319259 2.590171 2.372821 2.267172 2.402980 2.162683 2.235042 2.377300 2.423656 2.318477 2.262886 2.105760 2.134011 2.413153 2.289932 2.291351 2.275101 2.228841 2.256051 2.274803 2.249204 2.556165 2.799963 2.641966 2.537262 2.703698 2.746148 2.703837 2.688239 2.543397 2.700634 2.735531 2.704617 2.880000 2.967262 2.647637 2.891540 2.591894 2.831453 2.802522 2.736013 2.555640 2.622614 2.712486 2.792035 2.842809 2.836328 2.881679 2.746521 2.910000 2.920425 2.642243 2.793731 2.678208 2.736930 2.900322 3.036302 2.882762 3.935480 4.073017 3.993716 3.902537 3.891571 4.111449 4.307911 4.312909 13.839588 13.839466 13.881463 13.880334 13.876397 13.875601 29.774702 29.778974 57.406601 57.407365 57.403692 57.399580 57.401465 57.403578 57.396660 57.392737 57.392670 57.390828 57.403089 57.396199 57.393982 57.393309 80.072167 80.072684 80.069855 80.071765 80.070024 80.068385 80.070198 80.067689 495.263031 495.273457 1.768144643430D+03 PT4344S Tue Mar 6 04:37:55 2018 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 S S N N N N N N N N 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 0.346349 0.346238 -0.174805 -0.174786 -0.040722 -0.040791 -0.027952 -0.027897 0.002826 0.002809 -0.400908 -0.400411 0.164775 0.164401 0.109779 0.110005 -0.193730 -0.193531 -0.381649 -0.381773 -0.373123 -0.373362 -0.864697 -0.864684 0.237192 0.262880 0.262892 0.237215 0.272596 0.272642 0.244291 0.244277 0.283793 0.281147 0.251910 0.251907 0.283745 0.281153 0.00000 -14.02028 -14.01313 -14.01299 -14.01202 -14.01197 -9.98891 -9.98882 -9.98638 -9.98629 -9.98278 -9.98265 -9.97955 -9.97943 -9.97323 -9.97318 -9.95247 -9.95235 -9.91913 -9.91912 -7.70203 -7.70198 -5.72519 -5.72514 -5.71952 -5.71947 -5.71203 -5.71198 -0.97352 -0.96778 -0.91079 -0.91007 -0.85967 -0.84911 -0.82751 -0.81890 -0.74017 -0.73958 -0.73048 -0.70613 -0.70280 -0.65176 -0.62944 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22730 0.97845 1.00702 1.09068 0.84338 1.80717 1.79011 1.79740 0.20969 0.21198 0.21085 0.80854 0.59556 0.68884 0.83331 0.32537 0.55517 0.74108 1.22730 0.97845 1.00702 1.09070 0.84334 1.80185 1.79535 1.79747 0.21044 0.21124 0.21084 0.74161 0.66150 0.68977 0.67671 0.47993 0.55725 1.15920 0.83099 0.82827 0.70948 1.10953 0.98727 0.99169 0.37667 0.09581 0.07859 1.15920 0.83099 0.82828 0.70936 1.07046 1.02564 0.99246 0.29443 0.17621 0.08005 1.15986 0.83021 0.89358 0.77640 0.90866 0.95529 1.03020 0.27771 0.02256 0.19129 1.15986 0.83021 0.89363 0.77624 0.94660 0.91740 1.03006 0.22268 0.07627 0.19262 1.15974 0.83031 0.88574 0.74809 0.91400 1.04576 0.97202 0.29353 0.13399 0.04872 1.15974 0.83030 0.88570 0.74851 0.97517 0.98462 0.97204 0.27348 0.15142 0.05093 1.15971 0.83036 0.88077 0.74987 0.88278 1.09549 0.96026 0.25193 0.20786 -0.02302 1.15971 0.83036 0.88077 0.74982 0.93139 1.04798 0.95921 0.20188 0.25728 -0.02227 1.17429 0.81425 0.73354 0.65201 0.87922 0.80659 0.96325 0.08431 0.10094 0.18606 1.17429 0.81425 0.73354 0.65202 0.82947 0.85692 0.96270 0.05959 0.12618 0.18595 1.17428 0.81404 0.76915 0.25556 0.84621 0.85538 0.89161 0.19951 0.04268 -0.01496 1.17428 0.81404 0.76915 0.25569 0.85812 0.84350 0.89157 0.16995 0.07036 -0.01347 1.17425 0.81394 0.75811 0.36023 0.85629 0.91534 0.85451 0.19529 -0.15380 0.10281 1.17425 0.81394 0.75809 0.36044 0.87360 0.89805 0.85438 0.10520 -0.06495 0.10409 1.17442 0.81415 0.78175 0.42973 0.80635 0.89704 0.85933 0.19247 0.12291 0.12296 1.17442 0.81416 0.78171 0.42987 0.81937 0.88504 0.85850 0.16444 0.15099 0.12321 1.17442 0.81395 0.74841 0.69416 0.78704 0.89273 0.87666 0.21407 0.09839 0.06079 1.17442 0.81395 0.74840 0.69411 0.81826 0.86204 0.87597 0.16236 0.14916 0.06175 1.17446 0.81420 0.78309 0.47684 0.77305 0.83133 0.95250 0.20466 0.20879 0.16030 1.17446 0.81420 0.78312 0.47678 0.78967 0.81580 0.95147 0.20669 0.20616 0.16053 1.17428 0.81433 0.72857 0.81121 0.96661 0.85420 0.87042 0.25620 0.18981 0.15758 1.17428 0.81433 0.72858 0.81122 0.94926 0.87076 0.87119 0.24235 0.20296 0.15827 0.51074 0.24986 0.50753 0.22577 0.50759 0.22582 0.51072 0.24999 0.51166 0.21887 0.51166 0.21892 0.51482 0.23636 0.51480 0.23631 0.50499 0.21089 0.50527 0.21324 0.50602 0.25190 0.50603 0.25192 0.50503 0.21097 0.50521 0.21305 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 S S N N N N N N N N 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 0.278114 0.278156 -0.167498 -0.167091 -0.045752 -0.045550 -0.031913 -0.031902 0.003988 0.003859 -0.394465 -0.394906 0.166552 0.166799 0.123018 0.122903 -0.201115 -0.201711 -0.360604 -0.360417 -0.379221 -0.378874 -0.823214 -0.823209 0.239396 0.266696 0.266593 0.239294 0.269464 0.269426 0.248821 0.248882 0.284127 0.281490 0.242081 0.242050 0.283997 0.281736 0.00000 2.56625555e-01 1.54319579e+00 -6.16661694e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6523 3.9224 -0.0157 3.9763 -161.5167 -118.4780 -160.8156 6.8603 10.2091 -2.3311 -14.5799 28.4588 -13.8788 6.8603 10.2091 -2.3311 56.8243 124.4820 63.0654 39.0986 -8.3165 9.1744 25.7541 49.2215 24.7596 -27.6769 -6775.5657 -3424.6674 -1545.2804 411.6495 -73.9427 149.6991 27.5273 -233.6706 18.5822 -1499.5152 -1487.4823 -947.2460 -10.8422 -90.6110 94.0087 0 -1774.5849335 5.343E-9 3.407E-5 -10.839825,21.1584052,-10.3185802,5.1004417,7.5902109,-1.7331348 C01 [X(C14H14N8S2)] 0.2566256 1.5431958 -0.0061666 @ -0.000019934 0.000053723 0.000012305 0.000034692 0.000044181 -0.000008154 -0.000071849 -0.000047436 -0.000003396 0.000049750 -0.000072480 -0.000008442 0.000039736 -0.000017427 0.000037014 -0.000044329 0.000000803 -0.000037029 0.000011525 0.000016042 0.000012156 -0.000017464 0.000025145 -0.000019230 -0.000003278 0.000040032 0.000056775 0.000009331 0.000044037 -0.000055559 -0.000001355 0.000024820 -0.000011187 0.000017982 0.000020604 0.000004596 0.000092017 0.000009143 0.000012603 -0.000079937 0.000041180 -0.000009932 -0.000067640 0.000064075 -0.000038102 0.000091483 0.000033764 0.000043748 0.000006511 0.000009373 0.000008322 -0.000008868 0.000015477 -0.000009429 0.000039246 -0.000115895 -0.000067465 -0.000072913 -0.000095654 0.000066910 -0.000046774 -0.000019720 -0.000028275 0.000055720 -0.000054405 0.000034021 0.000004638 -0.000006911 0.000005732 -0.000008837 -0.000004091 -0.000003271 0.000005536 0.000006735 0.000001346 -0.000007217 -0.000017599 -0.000019605 -0.000001306 -0.000008998 0.000013329 -0.000001205 0.000000481 0.000000493 -0.000009432 -0.000000265 -0.000003889 0.000009473 0.000003668 0.000000861 0.000014479 0.000006457 0.000000820 -0.000017483 0.000011916 -0.000002317 -0.000000308 -0.000004309 0.000005720 -0.000003685 0.000000278 0.000004817 -0.000001714 -0.000000772 0.000006548 0.000000959 -0.000000076 -0.000000906 -0.000001623 -0.000005704 -0.000001147 0.000004074 -0.000000191 -0.000000781 344.33339999999976 AuxInfo=1/0/N:23,24,11,12,21,22,17,18,15,16,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:38SSNNN2N2N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s3s7;s4s8;s5s13;s6s14;s3s5;s4s6;s1s9s15;s2s10s16;s7s9;s8s10;s1;s2;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000263992 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H14N8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.33339999999976 0 1 AuxInfo=1/0/N:23,24,11,12,21,22,17,18,15,16,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:38SSNNN2N2N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s3s7;s4s8;s5s13;s6s14;s3s5;s4s6;s1s9s15;s2s10s16;s7s9;s8s10;s1;s2;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3124.inp" -scrdir="/scratch/" chk=000263992-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263992 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 32 32 14 14 14 14 14 14 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000047 0.082525 0.028130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.793504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2302.6281642704 284 656 284 93 93 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 38 38 38 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 0 344.33339999999976 AuxInfo=1/0/N:23,24,11,12,21,22,17,18,15,16,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:38SSNNN2N2N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s3s7;s4s8;s5s13;s6s14;s3s5;s4s6;s1s9s15;s2s10s16;s7s9;s8s10;s1;s2;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.681830 0.000000 5.054555 6.960852 0.000000 6.958577 5.055493 2.979037 0.000000 3.355343 7.339533 2.300995 4.672266 0.000000 7.346562 3.357024 4.677991 2.300964 6.022477 0.000000 4.670282 6.387966 2.475684 3.667369 3.645724 4.138740 0.000000 6.364637 4.670500 3.653872 2.475588 4.111225 3.645899 4.903418 0.000000 2.758268 6.658759 4.086083 5.558249 3.773981 5.579173 2.450807 5.941328 0.000000 6.637164 2.757863 5.550011 4.085854 5.556116 3.774195 5.948599 2.450649 6.322393 0.000000 6.486543 7.271656 1.467482 2.515874 3.722632 4.487146 3.066990 3.951306 5.193910 6.030620 0.000000 7.269528 6.487311 2.515506 1.467389 4.483483 3.722522 3.958166 3.066686 6.034709 5.193506 1.549856 0.000000 4.102965 6.542102 1.398701 3.464402 2.332286 4.500276 1.359862 4.160313 2.707967 5.517932 2.538726 3.507822 0.000000 6.531101 4.103609 3.458544 1.398604 4.485200 2.332388 4.169609 1.359900 5.521174 2.707820 3.504848 2.538517 3.776077 0.000000 2.808293 6.795014 2.253123 4.462330 1.407336 5.397761 2.493939 4.399368 2.403432 5.513804 3.678468 4.546905 1.429765 4.381515 0.000000 6.790863 2.809163 4.461770 2.253115 5.388531 1.407453 4.417498 2.494114 5.526651 2.403464 4.546950 3.678383 4.388540 1.429866 4.985482 0.000000 4.639278 7.393798 1.406555 3.852885 1.343837 5.601559 3.570690 3.616561 4.503531 5.548535 2.597286 3.349319 2.240738 3.929733 2.171796 5.061954 0.000000 7.401432 4.640739 3.859979 1.406494 5.603734 1.343799 3.642512 3.570655 5.568593 4.503480 3.354216 2.597162 3.945041 2.240690 5.071762 2.171818 4.941523 0.000000 1.806536 6.840039 3.572838 5.442350 2.601331 5.875051 2.863931 5.368296 1.364541 5.951875 4.914467 5.757944 2.412281 5.253511 1.420721 5.530698 3.581100 5.787511 0.000000 6.830461 1.806734 5.439487 3.572755 5.861213 2.601574 5.383638 2.863973 5.962241 1.364607 5.756735 4.914272 5.257636 2.412266 5.526948 1.420727 5.774330 3.581157 5.880796 0.000000 4.033300 6.426648 3.613105 4.765190 4.109324 4.748352 1.364599 5.697700 1.371372 6.288047 4.406358 5.243976 2.258226 5.014160 2.728277 4.990828 4.438287 4.582494 2.359540 5.705142 0.000000 6.398596 4.033088 4.752570 3.612998 4.718537 4.109581 5.698668 1.364576 6.280456 1.371271 5.237707 4.406049 5.005223 2.258243 4.971412 2.728462 4.556715 4.438298 5.687863 2.359635 6.243372 0.000000 1.882567 7.987324 6.398176 8.016683 5.075968 7.934903 5.311082 7.679882 2.899358 7.553750 7.728217 8.516706 5.200432 7.621946 4.197413 7.569558 6.267114 8.163286 2.825866 7.530739 4.248908 7.611856 0.000000 7.975542 1.882532 8.013114 6.397523 7.919054 5.076799 7.695386 5.309281 7.565690 2.897396 8.514865 7.727146 7.625629 5.199418 7.565027 4.197147 8.148656 6.267407 7.530496 2.825245 7.630808 4.246649 8.301317 0.000000 7.068628 8.313312 2.114390 3.448001 4.097264 5.530093 3.950564 4.666153 5.984873 6.908985 1.105238 2.174264 3.326993 4.414095 4.300789 5.558852 2.855912 4.345431 5.599907 6.742990 5.262545 5.985301 8.410390 9.500552 0.000000 6.694323 7.363934 2.072470 2.813172 4.341787 4.358264 2.619830 4.687000 4.982595 6.519591 1.103960 2.194029 2.603852 3.969445 3.957965 4.735628 3.413572 3.178452 4.988483 6.032047 3.973229 5.913341 7.713482 8.770307 1.790869 0.000000 7.361076 6.694945 2.812331 2.072604 4.353310 4.341233 4.693821 2.622115 6.523925 4.983589 2.193616 1.103968 3.972356 2.604971 4.735291 3.958324 3.171660 3.412666 6.033170 4.988994 5.919886 3.975034 8.771666 7.712584 2.509410 3.107978 0.000000 8.311655 7.068726 3.448031 2.114018 5.527421 4.094953 4.672182 3.953499 6.912809 5.986242 2.174618 1.105265 4.416706 3.328182 5.559059 4.300528 4.341987 2.852767 6.744273 5.600137 5.991005 5.265128 9.502709 8.409830 2.490506 2.510473 1.790698 0.000000 5.506407 7.966328 2.187403 4.202973 2.154808 6.181270 4.567766 3.730648 5.586750 5.881224 2.920401 3.445605 3.279136 4.272653 3.229219 5.561507 1.087989 5.450548 4.616708 6.251149 5.508184 4.717369 7.221613 8.634287 2.859243 3.911103 2.966287 4.340744 0.000000 7.980593 5.508129 4.214359 2.187318 6.189416 2.154793 3.760643 4.567683 5.906188 5.586741 3.453616 2.920230 4.292277 3.279072 5.576686 3.229275 5.455965 1.088006 6.269872 4.616834 4.747477 5.508183 8.655282 7.222291 4.346719 2.978198 3.909541 2.854037 5.968715 0.000000 4.854242 6.598846 4.540255 5.318741 5.201805 4.929316 2.096982 6.485980 2.096421 6.886487 5.124076 5.895865 3.255460 5.648497 3.820958 5.410087 5.478488 4.854889 3.325811 6.132424 1.093262 6.997601 4.697587 7.919824 5.992760 4.508286 6.680231 6.519790 6.533044 4.860673 0.000000 6.561884 4.853798 5.302894 4.540123 4.892773 5.202057 6.482068 2.096937 6.872381 2.096404 5.887926 5.123713 5.634975 3.255465 5.384679 3.821141 4.824631 5.478471 6.108219 3.325929 6.991863 1.093260 7.892145 4.694876 6.512419 6.671874 4.510430 5.996036 4.826192 6.532998 7.816494 0.000000 2.479052 7.128125 6.462881 7.684359 5.364459 7.315865 5.158603 7.386597 2.779765 6.987552 7.719334 8.359634 5.207302 7.224305 4.366921 6.983054 6.469551 7.696169 2.996323 6.858597 4.022540 7.225894 1.098432 7.458263 8.512980 7.657053 8.663109 9.326956 7.457521 8.216259 4.344149 7.591074 0.000000 2.480159 8.588794 6.471957 8.249675 5.373399 8.201001 5.167622 8.207458 2.786767 8.268099 7.732801 8.666963 5.218680 8.033464 4.376594 8.001569 6.479897 8.321087 3.004065 8.125513 4.029929 8.288740 1.098452 9.083431 8.370119 7.595246 9.020495 9.593949 7.469970 8.684318 4.351163 8.643661 1.796511 0.000000 2.416952 8.678995 7.311347 8.965056 5.769312 8.892161 6.382449 8.424066 3.992075 8.178890 8.685374 9.454728 6.182930 8.480972 5.069783 8.436357 7.034466 9.165628 3.774210 8.273288 5.347470 8.244999 1.101010 8.790509 9.329046 8.732159 9.634455 10.467815 7.922252 9.700733 5.788717 8.411062 1.814514 1.814437 0.000000 8.677114 2.417003 8.965762 7.311369 8.882510 5.770943 8.445908 6.380910 8.200306 3.990190 9.455583 8.684983 8.490513 6.182406 8.438903 5.070034 9.155640 7.035631 8.281841 3.773823 8.272280 5.345273 8.802085 1.101000 10.468076 9.636309 8.731296 9.328214 9.683390 7.923970 8.447874 5.785830 7.886351 9.574111 9.248899 0.000000 7.113212 2.479067 7.682888 6.465589 7.302737 5.366462 7.398092 5.162046 6.993580 2.783559 8.360267 7.722508 7.227125 5.210234 6.978219 4.369255 7.685703 6.471826 6.855249 2.998992 7.238509 4.026292 7.451381 1.098430 9.328103 8.662208 7.662500 8.516537 8.201573 7.459779 7.609971 4.348006 6.647756 8.298739 7.867838 1.814526 0.000000 8.564423 2.479804 8.236740 6.466153 8.172129 5.371563 8.216280 5.158962 8.271244 2.778168 8.657752 7.725529 8.028311 5.212101 7.985978 4.372400 8.294362 6.476471 8.114572 2.999350 8.300647 4.020292 9.072590 1.098439 9.583885 9.013188 7.586768 8.364948 8.650232 7.467227 8.665745 4.340578 8.296497 9.877022 9.551070 1.814584 1.796454 0.000000 C14H14N8S2 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 0 344.33339999999976 AuxInfo=1/0/N:23,24,11,12,21,22,17,18,15,16,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:38SSNNN2N2N2N2N2N2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s3s7;s4s8;s5s13;s6s14;s3s5;s4s6;s1s9s15;s2s10s16;s7s9;s8s10;s1;s2;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2576999 0.1614954 0.1256380 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= 16290 NPrTT= 82354 LenC2= 13873 LenP2D= 42951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.76D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 257 258 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1774.29334841651 -1774.25101212224 0.042336294268 -1774.53002049100 -0.279008368756 -1774.50713951590 0.022880975105 -1774.57299182459 -0.065852308695 -1774.58436281064 -0.011370986048 -1774.58488349791 -0.000520687267 -1774.58491076295 -0.000027265045 -1774.58491767853 -0.000006915582 -1774.58494512494 -0.000027446402 -1774.58494673302 -0.000001608081 -1774.58494573334 0.000000999679 -1774.58494761263 -0.000001879297 -1774.58494766252 -0.000000049883 -1774.58494766416 -0.000000001644 -1774.58494766451 -0.000000000349 -1774.58494766461 -0.000000000100 -1774.58494766459 0.000000000016 -1774.58494766 18 1.768144529364e+03 -8.774957603787e+03 2.929599962488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264466 IEndB= 264466 NGot= 402653184 MDV= 402486299 LenX= 402486299 LenY= 402405202 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 7.50D+02 1.45D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.22D+02 2.80D+00. 114 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.37D+00 2.63D-01. 114 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.28D-03 2.55D-03. 97 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.42D-07 7.71D-05. 26 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 6.49D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 6.23D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 582 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.813 -0.090 295.774 12.481 -0.164 225.617 293.749 -0.202 609.577 59.478 -0.628 549.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6442.700S Tue Mar 6 05:05:12 2018 -88.10103 -88.10098 -14.08301 -14.08289 -14.02034 -14.02028 -14.01314 -14.01299 -14.01202 -14.01197 -9.98892 -9.98883 -9.98638 -9.98629 -9.98278 -9.98266 -9.97955 -9.97943 -9.97324 -9.97319 -9.95247 -9.95235 -9.91913 -9.91913 -7.70203 -7.70198 -5.72519 -5.72514 -5.71952 -5.71947 -5.71202 -5.71197 -0.97352 -0.96778 -0.91079 -0.91007 -0.85968 -0.84911 -0.82751 -0.81890 -0.74018 -0.73958 -0.73048 -0.70613 -0.70280 -0.65176 -0.62944 -0.62799 -0.60189 -0.60072 -0.58980 -0.58820 -0.54762 -0.52360 -0.51496 -0.50034 -0.49107 -0.48439 -0.47032 -0.45539 -0.44861 -0.43020 -0.42283 -0.42192 -0.41577 -0.40636 -0.40209 -0.39067 -0.38909 -0.38644 -0.38127 -0.37952 -0.36768 -0.35866 -0.35240 -0.35075 -0.34632 -0.31811 -0.31517 -0.29678 -0.29672 -0.27207 -0.27050 -0.25867 -0.24932 -0.24805 -0.24561 -0.23864 -0.23787 -0.21152 -0.21144 -0.20335 -0.20165 -0.08508 -0.08089 -0.05402 -0.05162 -0.02596 -0.01844 0.00088 0.00104 0.03032 0.03154 0.05352 0.06874 0.07275 0.08155 0.08260 0.08949 0.08997 0.09565 0.10341 0.11411 0.11579 0.12311 0.13243 0.14100 0.14313 0.14897 0.14935 0.16194 0.16685 0.16724 0.16836 0.17089 0.18129 0.18396 0.19059 0.19778 0.21407 0.22027 0.22828 0.23449 0.24011 0.24393 0.24672 0.24806 0.25325 0.25393 0.25573 0.26638 0.27039 0.27061 0.27163 0.27412 0.27921 0.28318 0.29784 0.29800 0.30179 0.30756 0.31443 0.31836 0.32034 0.32126 0.33320 0.34093 0.34163 0.34872 0.36063 0.36678 0.37353 0.37999 0.38903 0.39014 0.40344 0.40559 0.41775 0.43522 0.44454 0.44717 0.45468 0.45953 0.47137 0.47822 0.48792 0.49178 0.50254 0.50299 0.51653 0.51815 0.53565 0.55652 0.56124 0.57192 0.57933 0.58093 0.59494 0.59530 0.61109 0.61636 0.62509 0.63632 0.64059 0.65052 0.65669 0.67149 0.67497 0.67614 0.69346 0.69519 0.70005 0.71268 0.72890 0.73963 0.75427 0.77000 0.80355 0.81817 0.81975 0.83839 0.84464 0.84902 0.86056 0.86350 0.87025 0.88155 0.88873 0.89285 0.93128 0.94686 0.95860 0.97166 0.98639 1.02343 1.05506 1.06702 1.07042 1.07167 1.07560 1.08293 1.08703 1.11331 1.11970 1.12783 1.14375 1.15194 1.18037 1.18055 1.21161 1.21784 1.22416 1.24944 1.30242 1.37624 1.42146 1.42507 1.44431 1.46147 1.46755 1.53096 1.53635 5.11366 5.11449 5.13250 5.13466 5.22024 5.22362 7.44373 7.45200 22.34953 22.35570 22.44418 22.44672 22.47933 22.48909 22.49453 22.54812 22.54841 22.56647 22.58816 22.59274 22.70770 22.71053 31.45978 31.47333 31.50624 31.51762 31.52118 31.53282 31.55329 31.55839 191.69945 191.70889 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 S S N N N N N N N N 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 0.278188 0.278231 -0.167407 -0.167077 -0.045679 -0.045495 -0.031742 -0.031737 0.004099 0.004037 -0.394251 -0.394724 0.166184 0.166536 0.123051 0.122919 -0.201264 -0.201843 -0.360731 -0.360521 -0.379277 -0.378946 -0.823199 -0.823223 0.239366 0.266638 0.266522 0.239257 0.269476 0.269421 0.248813 0.248873 0.284133 0.281498 0.242076 0.242045 0.284002 0.281749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S N N N N N N N N C C C C C C C C C C C C C C 0.278188 0.278231 -0.167407 -0.167077 -0.045679 -0.045495 -0.031742 -0.031737 0.004099 0.004037 0.111753 0.111055 0.166184 0.166536 0.123051 0.122919 0.068212 0.067578 -0.360731 -0.360521 -0.130463 -0.130074 -0.015493 -0.015427 0.00000 2.21331422e-03 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583.0180 627.6635 629.9172 637.7082 643.9922 647.9660 649.9214 661.9742 662.5881 690.6429 700.3089 790.8143 791.1943 813.1189 813.9185 830.3728 830.9216 895.8928 901.4220 920.7323 920.9125 925.4288 955.4775 978.2897 978.4272 991.5393 992.2514 1016.2136 1100.1955 1104.9149 1109.6967 1148.1302 1163.2828 1186.0338 1197.7851 1214.7012 1243.0094 1259.1987 1289.5646 1290.5504 1303.4621 1304.3430 1310.9761 1343.8881 1345.4366 1347.1629 1369.2975 1371.7210 1371.7850 1378.5600 1394.1954 1394.2646 1434.2448 1434.3740 1438.9193 1446.5279 1448.3526 1449.2592 1463.4567 1470.0904 1521.3258 1522.2391 1543.4962 1546.9544 3011.3282 3018.3166 3027.1782 3027.2515 3073.5094 3087.7875 3152.3706 3152.5414 3159.2908 3159.3124 3174.1315 3174.1879 3233.8838 3234.1094 6.0059 8.7064 6.2900 6.2398 4.9522 4.1418 3.5329 2.2899 1.1372 1.5640 4.2744 7.9828 4.3045 8.5834 5.8033 3.3201 4.3128 4.4842 4.2062 2.5483 6.2420 7.4445 9.8303 10.5628 3.3876 4.1459 4.2665 4.6280 7.0071 7.9389 5.6298 7.6367 6.7466 4.3646 4.8527 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