Gaussian 09 GINC-KIMIK2075 CBGUSER 000195970 EM64L-G09RevD.01 1-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 276.16679999999985 0 1 AuxInfo=1/0/N:12,10,16,17,18,19,13,15,20,11,14,21,4,8,9,6,5,7,1,2,3/E:(3,4)(5,6)(14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.2,19.1,20.1,21.1/rA:39O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;;;s4s10;s10;s6s12;s1s5s11;s5;s15;s15;s16;s17;s7s18s19;s6s8s9;s10;s10;s11;s12;s12;s13;s13;s4;s4;s5;s16;s17;s18;s19;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29435.inp" -scrdir="/scratch/" chk=000195970.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 000195970 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 14 7 7 11 29 30 14 15 31 13 21 20 21 36 37 21 38 39 11 12 22 23 14 24 13 25 26 27 28 16 17 18 32 19 33 20 34 20 35 1.2114 1.2224 1.2213 1.479 1.0186 1.0186 1.4213 1.4203 1.0246 1.4729 1.3031 1.4685 1.427 1.008 1.0108 1.4426 1.0144 1.0207 1.5411 1.5329 1.1053 1.1135 1.5516 1.1248 1.5401 1.1125 1.1057 1.113 1.115 1.4178 1.4106 1.3878 1.0882 1.3883 1.0983 1.407 1.0967 1.4074 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 29 14 14 15 13 2 2 3 21 21 36 21 21 38 11 11 11 12 12 22 4 4 4 10 10 14 10 10 10 13 13 25 6 6 6 12 12 27 1 1 5 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 7 7 18 6 6 8 4 4 4 5 5 5 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 30 15 31 31 21 3 20 20 36 37 37 38 39 39 12 22 23 22 23 23 10 14 24 14 24 24 13 25 26 25 26 26 12 27 28 27 28 28 5 11 11 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 8 9 9 111.2191 111.2657 107.0893 126.3531 117.9144 115.7202 122.6864 124.4776 117.667 117.8554 116.8835 117.4312 113.1261 113.8457 112.7144 109.6361 111.6185 110.5192 110.4213 109.9966 108.6447 105.4432 111.234 110.9397 106.6638 108.9925 110.0725 108.8949 111.9198 109.4245 110.7084 109.4594 109.3276 105.8124 108.5936 109.9978 112.4113 110.2582 108.7236 106.8412 122.2694 123.0896 114.6233 117.2671 122.5113 120.2215 119.7545 120.7539 119.4915 119.7591 120.2566 119.9843 119.7202 120.8395 119.4403 119.8492 120.6627 119.4881 119.5525 119.7521 120.6955 127.501 118.7024 113.4963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 15 15 31 31 14 14 31 31 21 21 21 13 13 2 2 3 3 36 36 37 37 38 38 39 39 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 4 4 10 10 24 24 10 10 10 25 25 25 26 26 26 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 21 21 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 14 24 10 14 24 1 11 1 11 16 17 16 17 12 27 28 8 9 18 19 18 19 6 9 6 9 6 8 6 8 4 14 24 4 14 24 4 14 24 13 25 26 13 25 26 13 25 26 1 5 1 5 1 5 6 27 28 6 27 28 6 27 28 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 7 19 7 19 7 18 7 18 -165.2476 -43.746 74.7092 -45.9481 75.5534 -165.9913 -1.5342 179.9481 179.8007 1.2829 -179.4805 0.5945 -0.7898 179.2852 -158.9943 80.2626 -38.657 -3.4655 169.801 0.0873 -179.9084 -179.9538 0.0506 -42.5134 143.9255 178.0873 4.5261 114.9777 -70.8439 -10.7072 163.4713 -62.0932 175.2759 55.9097 175.1496 52.5187 -66.8475 58.871 -63.7599 176.8739 -178.2112 60.277 -55.9674 -55.156 -176.6677 67.0879 59.7952 -61.7166 -177.961 -13.9133 164.5908 108.8942 -72.6017 -131.01 47.4941 -64.6368 55.9454 172.7646 56.8548 177.437 -65.7438 172.3338 -67.084 49.7352 -179.9495 -0.0353 -0.0227 179.8915 179.9596 -0.0365 0.0368 -179.9593 -0.0393 179.9716 -179.9546 0.0563 0.0113 179.9995 -179.9926 -0.0045 -179.9074 0.0881 0.0818 -179.9226 179.9215 -0.0741 -0.0668 179.9376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 201 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 10258 LenP2D= 32039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.43D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00230 0.00250 0.00341 0.00382 0.00613 0.00785 0.00868 0.01207 0.01339 0.01391 0.01412 0.01430 0.01633 0.01780 0.01931 0.02029 0.02038 0.02092 0.02113 0.02150 0.02150 0.02223 0.02881 0.03284 0.03386 0.03464 0.03757 0.03849 0.04512 0.04752 0.04821 0.05316 0.05386 0.05954 0.06135 0.08117 0.08352 0.09896 0.10981 0.12016 0.12329 0.13719 0.15373 0.15898 0.15931 0.15961 0.16000 0.16002 0.16012 0.16015 0.16034 0.16074 0.16220 0.16743 0.18181 0.21648 0.21996 0.22024 0.22486 0.23030 0.23819 0.23946 0.24484 0.24918 0.24998 0.25012 0.25057 0.25512 0.25671 0.26040 0.27586 0.28466 0.29238 0.30373 0.31207 0.32090 0.32175 0.32320 0.32582 0.33044 0.33127 0.33580 0.33940 0.34020 0.34067 0.35011 0.35068 0.35504 0.36782 0.39473 0.40343 0.41483 0.41910 0.43426 0.43625 0.43737 0.44014 0.44476 0.44700 0.44906 0.45384 0.45868 0.45994 0.47941 0.48555 0.54367 0.65566 0.78701 0.94583 0.98122 RFO step: Lambda=-7.12655306D-08. 1 2 3 0.00193947 0.00000141 0.00000000 0.00000074 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.38689 2.44688 2.44455 2.76965 1.93978 1.94158 2.65745 2.67064 1.93541 2.79093 2.48014 2.78623 2.65596 1.91916 1.92295 2.65395 1.92604 1.92535 2.94157 2.91229 2.09743 2.09194 2.94177 2.10187 2.91886 2.08624 2.09809 2.11064 2.11178 2.69499 2.69381 2.64871 2.07297 2.65457 2.06146 2.67218 2.06514 2.67034 2.06574 1.98276 1.95070 1.92872 2.25490 2.01183 2.01638 2.08591 2.16049 2.06048 2.06221 2.08294 2.10034 2.06075 2.08292 2.00106 2.05110 1.97247 1.91291 1.90784 1.91744 1.88593 1.86391 1.92513 1.96751 1.88609 1.89470 1.89419 1.89476 1.94897 1.89737 1.92505 1.90738 1.90654 1.87705 1.90965 1.93501 1.96246 1.89732 1.89422 1.86343 2.15549 2.13889 1.98868 2.05263 2.14239 2.08816 2.10707 2.09084 2.08528 2.08797 2.08073 2.11448 2.07381 2.12462 2.08476 2.09103 2.11223 2.07993 2.07911 2.08574 2.11833 2.21607 2.08974 1.97721 3.09081 -1.07132 1.02270 -0.99528 1.12578 -3.06339 -0.03827 3.08728 3.11727 -0.04036 -3.13287 0.00999 -0.00525 3.13761 -2.86007 1.33065 -0.75392 -0.13112 2.98990 0.00170 -3.13963 -3.13993 0.00192 -0.12733 3.03372 2.71163 -0.41051 2.52330 -0.63619 -0.04700 3.07670 -1.07584 3.04362 0.98730 3.06243 0.89871 -1.15761 1.02511 -1.13861 3.08826 3.00393 0.89821 -1.15583 -1.13686 3.04061 0.98657 0.89051 -1.21520 3.01394 -0.47626 2.68120 1.66196 -1.46376 -2.56527 0.59219 -1.03203 1.08341 3.10395 1.06783 -3.09992 -1.07938 3.11706 -1.05068 0.96986 -3.14110 0.00100 -0.00073 3.14137 3.14094 -0.00033 0.00064 -3.14064 0.00043 -3.14097 3.14152 0.00012 -0.00027 3.14106 3.14100 -0.00086 -3.14138 -0.00005 0.00003 3.14136 3.14130 -0.00003 -0.00003 -3.14136 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00005 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 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 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00003 0.00010 -0.00007 -0.00004 0.00008 -0.00025 0.00015 0.00006 -0.00009 0.00004 0.00000 0.00015 -0.00016 0.00000 0.00002 -0.00003 -0.00002 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00010 -0.00003 -0.00007 0.00010 -0.00001 -0.00009 0.00009 0.00006 -0.00015 -0.00002 -0.00008 0.00011 -0.00030 -0.00005 -0.00046 -0.00047 -0.00022 -0.00063 0.00020 0.00024 0.00024 0.00027 -0.00020 -0.00030 -0.00024 -0.00033 0.00163 0.00166 0.00168 -0.00067 0.00015 -0.00008 -0.00009 -0.00004 -0.00005 -0.00002 -0.00080 0.00036 -0.00042 0.00013 0.00084 -0.00044 0.00028 -0.00105 -0.00112 -0.00083 -0.00104 -0.00111 -0.00082 -0.00102 -0.00109 -0.00080 -0.00023 -0.00038 -0.00030 -0.00029 -0.00044 -0.00036 -0.00032 -0.00047 -0.00039 0.00159 0.00156 0.00178 0.00175 0.00172 0.00169 -0.00054 -0.00075 -0.00072 -0.00047 -0.00068 -0.00065 -0.00050 -0.00071 -0.00068 -0.00008 -0.00004 0.00001 0.00005 0.00006 0.00011 -0.00004 0.00001 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00004 -0.00004 -0.00001 -0.00008 -0.00007 -0.00004 -0.00003 0.00005 0.00004 0.00002 0.00001 2.38684 2.44686 2.44453 2.76967 1.93984 1.94162 2.65740 2.67065 1.93540 2.79099 2.48024 2.78602 2.65593 1.91923 1.92299 2.65387 1.92602 1.92535 2.94144 2.91234 2.09745 2.09197 2.94193 2.10187 2.91891 2.08625 2.09813 2.11058 2.11180 2.69502 2.69381 2.64867 2.07298 2.65451 2.06145 2.67221 2.06518 2.67040 2.06578 1.98275 1.95069 1.92861 2.25486 2.01194 2.01631 2.08587 2.16050 2.06047 2.06222 2.08291 2.10053 2.06068 2.08306 2.00103 2.05128 1.97245 1.91286 1.90793 1.91747 1.88591 1.86387 1.92522 1.96742 1.88622 1.89490 1.89421 1.89442 1.94904 1.89734 1.92502 1.90748 1.90647 1.87701 1.90973 1.93476 1.96261 1.89739 1.89414 1.86347 2.15550 2.13904 1.98853 2.05264 2.14242 2.08813 2.10706 2.09090 2.08523 2.08797 2.08073 2.11449 2.07391 2.12459 2.08469 2.09113 2.11222 2.07983 2.07921 2.08580 2.11818 2.21605 2.08966 1.97732 3.09051 -1.07137 1.02224 -0.99575 1.12556 -3.06402 -0.03806 3.08752 3.11751 -0.04009 -3.13307 0.00969 -0.00549 3.13727 -2.85844 1.33230 -0.75224 -0.13179 2.99005 0.00162 -3.13972 -3.13997 0.00187 -0.12735 3.03292 2.71199 -0.41093 2.52343 -0.63535 -0.04743 3.07698 -1.07689 3.04250 0.98648 3.06139 0.89760 -1.15843 1.02409 -1.13970 3.08746 3.00370 0.89783 -1.15613 -1.13715 3.04017 0.98621 0.89019 -1.21568 3.01355 -0.47467 2.68276 1.66374 -1.46201 -2.56355 0.59388 -1.03257 1.08265 3.10322 1.06736 -3.10059 -1.08002 3.11657 -1.05139 0.96918 -3.14118 0.00096 -0.00072 3.14142 3.14100 -0.00022 0.00060 -3.14062 0.00047 -3.14096 3.14152 0.00009 -0.00025 3.14110 3.14097 -0.00087 -3.14145 -0.00011 -0.00001 3.14133 3.14134 0.00001 -0.00001 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.007691 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465642e-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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 14 7 7 11 29 30 14 15 31 13 21 20 21 36 37 21 38 39 11 12 22 23 14 24 13 25 26 27 28 16 17 18 32 19 33 20 34 20 35 1.2631 1.2948 1.2936 1.4656 1.0265 1.0274 1.4063 1.4132 1.0242 1.4769 1.3124 1.4744 1.4055 1.0156 1.0176 1.4044 1.0192 1.0189 1.5566 1.5411 1.1099 1.107 1.5567 1.1123 1.5446 1.104 1.1103 1.1169 1.1175 1.4261 1.4255 1.4016 1.097 1.4047 1.0909 1.4141 1.0928 1.4131 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 29 14 14 15 13 2 2 3 21 21 36 21 21 38 11 11 11 12 12 22 4 4 4 10 10 14 10 10 10 13 13 25 6 6 6 12 12 27 1 1 5 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 7 7 18 6 6 8 4 4 4 5 5 5 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 30 15 31 31 21 3 20 20 36 37 37 38 39 39 12 22 23 22 23 23 10 14 24 14 24 24 13 25 26 25 26 26 12 27 28 27 28 28 5 11 11 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 8 9 9 113.6035 111.767 110.5076 129.1962 115.2695 115.5299 119.5139 123.787 118.0569 118.1562 119.3435 120.3404 118.072 119.3423 114.6525 117.5194 113.0142 109.6015 109.3112 109.8612 108.0559 106.7942 110.3019 112.7302 108.0648 108.5583 108.529 108.562 111.6677 108.7113 110.297 109.2849 109.2366 107.5468 109.4148 110.8677 112.4408 108.7087 108.531 106.7666 123.5008 122.5493 113.9433 117.6071 122.7501 119.6427 120.7263 119.7962 119.4775 119.6319 119.2172 121.1509 118.8204 121.7315 119.448 119.8073 121.0217 119.171 119.1244 119.5041 121.3715 126.9717 119.7335 113.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 15 15 31 31 14 14 31 31 21 21 21 13 13 2 2 3 3 36 36 37 37 38 38 39 39 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 4 4 10 10 24 24 10 10 10 25 25 25 26 26 26 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 21 21 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 14 24 10 14 24 1 11 1 11 16 17 16 17 12 27 28 8 9 18 19 18 19 6 9 6 9 6 8 6 8 4 14 24 4 14 24 4 14 24 13 25 26 13 25 26 13 25 26 1 5 1 5 1 5 6 27 28 6 27 28 6 27 28 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 7 19 7 19 7 18 7 177.0906 -61.3819 58.5964 -57.0251 64.5024 -175.5193 -2.1924 176.8884 178.6067 -2.3125 -179.5001 0.5724 -0.3009 179.7715 -163.8701 76.2404 -43.1963 -7.5127 171.3084 0.0975 -179.8877 -179.9049 0.1098 -7.2954 173.8191 155.3649 -23.5206 144.5744 -36.451 -2.6927 176.282 -61.6413 174.3868 56.5683 175.4641 51.4923 -66.3262 58.7344 -65.2374 176.944 172.1124 51.4637 -66.224 -65.1375 174.2139 56.5262 51.0226 -69.626 172.6863 -27.2878 153.6215 95.2233 -83.8674 -146.9792 33.9301 -59.1311 62.0747 177.8432 61.182 -177.6121 -61.8437 178.5946 -60.1996 55.5689 -179.9715 0.0573 -0.0416 179.9871 179.9628 -0.0191 0.0367 -179.9453 0.0245 -179.9644 179.9958 0.0069 -0.0153 179.9693 179.9662 -0.0491 -179.9876 -0.0027 0.0015 179.9864 179.9831 -0.0018 -0.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.16679999999985 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4.740385 10.662863 10.746353 3.027479 4.547120 2.466489 10.043232 4.391386 4.775374 1.541120 2.583382 0.000000 5.777073 11.389442 11.481688 4.381703 5.632482 1.476898 10.796077 2.894134 3.704928 2.553161 3.947894 1.544595 0.000000 1.263086 7.551829 7.251388 2.516868 1.406264 5.267086 6.710683 7.585378 7.127264 2.527624 1.556718 3.924704 5.079263 0.000000 2.997136 5.027454 5.027449 5.011417 1.413243 7.162535 4.286403 9.232734 8.999535 4.484515 3.863611 5.875900 6.835917 2.546922 0.000000 4.400630 4.174148 4.799691 6.132622 2.428796 8.014438 3.769815 9.903138 9.940850 5.363545 4.869082 6.610333 7.504815 3.783881 1.426127 0.000000 2.912470 4.813579 4.186590 5.508353 2.491785 7.721400 3.783098 9.851327 9.305181 5.248140 4.603408 6.743218 7.643374 3.075090 1.425502 2.465126 0.000000 5.395971 2.773208 3.651609 7.416694 3.723186 9.222503 2.490563 11.053707 11.036692 6.673347 6.201777 7.961346 8.783351 4.993468 2.457857 1.401637 2.847518 0.000000 4.265238 3.654252 2.782187 6.907672 3.758592 8.968136 2.494562 11.006940 10.467264 6.578862 5.992948 8.070859 8.901136 4.475928 2.446524 2.825450 1.404739 2.465119 0.000000 5.325076 2.376206 2.376405 7.736229 4.224072 9.639865 1.474407 11.553702 11.265937 7.183649 6.662055 8.596625 9.401749 5.256388 2.811996 2.423849 2.437938 1.414056 1.413085 0.000000 6.835771 12.725526 12.522938 5.770778 7.277130 1.312434 12.017741 1.405475 1.404410 4.250051 5.642663 3.684613 2.411118 6.523148 8.332898 9.154238 8.835616 10.311875 10.029502 10.700048 0.000000 3.614414 8.598007 8.713842 3.433601 2.885834 3.400108 7.990339 5.355346 5.554501 1.109914 2.194120 2.183856 2.843040 2.688400 4.008820 4.689784 4.904542 5.967341 6.134940 6.577774 4.591445 0.000000 3.189513 9.592819 9.308099 2.720505 3.700064 2.502072 8.794911 4.859942 4.371887 1.107009 2.188202 2.158257 2.700438 2.797366 4.824887 5.851749 5.320630 7.066739 6.631544 7.389765 3.732119 1.779719 0.000000 3.292088 8.854078 8.973252 2.096716 2.583141 4.960882 8.232640 7.110209 7.160389 2.181873 1.112262 2.790877 4.262220 2.182399 3.975558 4.728486 4.955661 6.111125 6.286197 6.764070 6.266431 2.555267 3.095959 0.000000 4.873196 11.369476 11.323705 2.614277 5.068830 2.717977 10.683120 4.687356 4.779370 2.164592 2.747482 1.103991 2.175068 4.214606 6.443687 7.298445 7.209542 8.660935 8.585316 9.220034 3.868579 3.085237 2.538744 3.017078 0.000000 5.259609 10.607405 10.907070 3.498502 4.614459 3.424160 10.098535 5.009129 5.739226 2.189707 2.891266 1.110263 2.179101 4.254812 5.947635 6.486757 6.991897 7.863689 8.284178 8.655794 4.541950 2.506059 3.084845 2.650995 1.786212 0.000000 5.994543 10.855432 11.089562 5.023119 5.509805 2.145665 10.347473 3.061289 4.191886 2.803816 4.284970 2.177145 1.116902 5.211695 6.589461 7.095359 7.464940 8.315071 8.631415 9.001767 2.860697 2.637182 3.042443 4.516984 3.090172 2.502500 0.000000 6.755246 12.353931 12.528359 5.032117 6.559287 2.165664 11.804611 2.742104 3.996960 3.507383 4.750702 2.175262 1.117508 6.018990 7.805632 8.412453 8.674736 9.715882 9.943356 10.403329 2.674690 3.832086 3.739862 4.911262 2.508762 2.469469 1.793435 0.000000 3.021066 10.011101 9.632672 1.026485 3.917332 5.544912 9.164253 7.889815 7.293306 3.405815 2.099176 3.955379 5.367228 2.791737 5.111270 6.230002 5.539447 7.466852 6.899340 7.741889 6.780283 4.257843 3.690071 2.429333 3.498503 4.268467 5.992485 5.964462 0.000000 2.754572 10.290529 9.758875 1.027442 4.146537 4.234374 9.371203 6.630610 5.748347 2.687371 2.078597 3.328618 4.434219 2.790329 5.328163 6.564089 5.608824 7.781486 6.992786 7.951993 5.398737 3.685268 2.489261 2.973774 2.863840 4.051291 5.131430 5.151150 1.687680 0.000000 3.220606 6.703712 7.041002 3.888669 1.024173 5.979121 6.176920 7.996053 8.111508 3.115170 2.524973 4.219684 5.328496 2.063040 2.072148 2.538344 3.376727 3.937109 4.518556 4.728620 7.220178 2.660158 3.862047 2.235342 4.839134 4.058545 5.132178 6.162546 4.133739 4.485432 0.000000 4.908079 4.830811 5.770561 6.159254 2.643261 7.885865 4.651548 9.661730 9.943890 5.233828 4.819810 6.294771 7.188730 4.045916 2.189054 1.096971 3.458674 2.163594 3.922415 3.419613 9.028802 4.493233 5.892368 4.467967 7.041028 6.002238 6.724780 8.006463 6.297062 6.714032 2.302406 0.000000 2.189535 5.787848 4.856038 4.999287 2.732766 7.343350 4.671063 9.560936 8.783415 5.013119 4.323152 6.530104 7.434108 2.775830 2.177193 3.449106 1.090876 3.938246 2.179151 3.435274 8.442259 4.872340 4.913490 4.873413 6.868210 6.923513 7.390367 8.478650 5.019025 4.942928 3.740114 4.353818 0.000000 6.438935 2.428779 3.974810 8.311095 4.611217 9.974993 2.690044 11.687778 11.832237 7.460711 7.047704 8.658132 9.437370 5.946188 3.458768 2.184048 3.939999 1.092825 3.446347 2.171009 11.040539 6.680623 7.925565 6.846157 9.411610 8.458683 8.888214 10.322227 8.364275 8.734376 4.646592 2.516326 5.030821 0.000000 4.721868 3.977475 2.437550 7.504481 4.664162 9.562192 2.692171 11.613217 10.888443 7.315175 6.726220 8.837987 9.632718 5.174919 3.446572 3.918221 2.179684 3.444832 1.093145 2.167398 10.576935 6.945342 7.238041 7.122555 9.292739 9.140132 9.406331 10.699534 7.462491 7.474603 5.500785 5.015182 2.532411 4.331425 0.000000 8.111134 13.187242 13.329469 6.912056 7.981882 2.700205 12.661611 1.015574 3.280551 5.050706 6.527051 4.146719 2.616077 7.520014 9.037016 9.584684 9.783256 10.750397 10.927390 11.363112 2.098974 5.098583 4.937039 6.853982 4.592919 4.563657 2.556932 2.309398 7.911688 6.808140 7.672472 9.242091 9.595850 11.313279 11.610606 0.000000 8.920266 14.432813 14.366163 7.705709 9.177795 3.298858 13.812617 1.017583 2.545951 6.142080 7.568650 5.306226 3.843658 8.530870 10.223585 10.912095 10.804908 12.053487 11.956392 12.528935 2.110856 6.360954 5.773089 8.051310 5.488989 5.916474 4.062650 3.546681 8.701225 7.405462 9.002098 10.678626 10.477763 12.690373 12.531214 1.743414 0.000000 7.960283 13.783839 13.341828 7.284346 8.746739 3.203930 12.996856 2.580650 1.019217 5.963071 7.277556 5.667301 4.487023 7.920254 9.646717 10.548865 9.904959 11.580935 10.997124 11.776541 2.100956 6.276642 5.188296 8.055692 5.753242 6.596475 4.803801 4.746714 8.255236 6.686530 8.856522 10.571643 9.400830 12.353295 11.380445 3.558199 2.517463 0.000000 6.561869 13.005537 12.439526 5.793694 7.633418 2.489963 12.133547 3.255482 1.018852 4.879144 5.987023 4.736337 3.953184 6.632386 8.597230 9.643246 8.788603 10.724074 9.961926 10.856692 2.050393 5.420406 3.996400 6.855884 4.626249 5.787797 4.538520 4.401297 6.716363 5.099529 7.838519 9.736408 8.176448 11.581568 10.319864 4.113330 3.540412 1.742548 0.000000 0.6015329 0.0840281 0.0809986 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13203 NPrTT= 67656 LenC2= 10202 LenP2D= 31863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1020.31507787157 -1020.40255646154 -0.087478589970 -1017.89183495454 2.510721506993 -1020.62595273901 -2.734117784466 -1020.77116735291 -0.145214613902 -1020.63047463643 0.140692716484 -1020.85422337572 -0.223748739293 -1020.87470153348 -0.020478157764 -1020.88284858467 -0.008147051186 -1020.88595891343 -0.003110328759 -1020.88602669415 -0.000067780723 -1020.88603244079 -0.000005746641 -1020.88613973424 -0.000107293445 -1020.88613284073 0.000006893509 -1020.88614423843 -0.000011397699 -1020.88614465289 -0.000000414465 -1020.88614491017 -0.000000257280 -1020.88614523247 -0.000000322299 -1020.88614523839 -0.000000005912 -1020.88614523865 -0.000000000264 -1020.88614523868 -0.000000000034 -1020.88614523870 -0.000000000013 -1020.88614524 22 1.017017925715e+03 -5.485652774177e+03 1.897154495314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. 2.81556702e+00 3.89575705e-01 -1.49057584e+00 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 8 8 8 7 7 7 7 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 -0.017360466 -0.035828485 0.061678411 -0.038944451 0.018352862 -0.087022360 -0.039465518 -0.051605263 0.072399905 0.000785455 0.000921013 -0.009518937 -0.000651740 -0.002975003 0.003437955 -0.003148065 -0.001025512 0.001611771 0.062892659 0.026918925 0.011107239 -0.014578016 -0.010875493 0.008721012 -0.004456213 0.010078378 -0.007715478 0.004434870 -0.002018283 0.002316736 -0.003222120 0.007389738 0.005308244 0.005950513 0.000902502 0.001525422 0.007028054 0.001482783 0.001218700 0.012261628 0.037553138 -0.061856795 0.015907577 0.009178662 -0.003487499 0.003340280 0.000447072 0.003116387 0.007112372 -0.003167503 0.015711473 -0.011897527 -0.001039490 -0.011440041 -0.013745018 -0.007682753 0.001779724 0.010848924 0.003942917 0.003648884 0.010753949 -0.002790003 0.006712735 -0.001280356 0.001535468 -0.002549558 -0.000667333 0.003711721 -0.000118603 0.000156397 -0.008683889 -0.000601365 -0.001803246 -0.001674285 -0.004879321 -0.002371927 0.001767678 -0.002142997 -0.001781178 0.001248301 -0.000484097 0.001131593 -0.001423467 -0.000793918 -0.005576000 0.006752621 0.005688567 0.005900500 -0.008621220 0.000881554 0.001157407 -0.000017611 0.002617217 0.003385064 0.003050009 -0.003129478 -0.001938127 0.001782636 -0.006437127 0.000159781 -0.000883051 0.002188782 0.000615453 0.001269899 -0.002220506 -0.005807828 0.010681210 -0.008106502 0.009950114 -0.004681802 0.004926742 0.007081385 -0.010200562 -0.007707883 -0.002158847 0.006226140 0.003615005 0.087022360 0.018025288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.91426542988 -1020.91429587312 -0.000030443238 -1020.91429538710 0.000000486027 -1020.91429615054 -0.000000763443 -1020.91429618970 -0.000000039161 -1020.91429619840 -0.000000008702 -1020.91429620283 -0.000000004426 -1020.91429620312 -0.000000000292 -1020.91429620318 -0.000000000057 -1020.91429620316 0.000000000015 -1020.91429620 10 1.016194588688e+03 -5.463420843224e+03 1.886777946642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.000004837 0.000009895 -0.000004930 -0.000002850 0.000017891 0.000002818 -0.000020034 0.000027656 0.000009074 -0.000015841 -0.000044936 -0.000021005 -0.000026760 0.000000469 0.000007384 0.000020471 -0.000028175 -0.000028096 0.000021831 -0.000025759 -0.000015254 -0.000035286 -0.000028810 0.000029664 0.000025411 0.000071980 0.000007701 -0.000087227 0.000012292 0.000011573 0.000015805 0.000000733 0.000001208 -0.000012009 -0.000053813 -0.000035162 0.000086303 0.000016854 0.000004961 0.000019135 -0.000018049 -0.000002630 -0.000005399 -0.000012206 -0.000019707 0.000000004 0.000038467 -0.000005805 0.000023397 0.000043963 0.000022124 -0.000000307 -0.000059701 -0.000026309 -0.000022207 0.000083899 0.000016696 0.000068418 -0.000013805 0.000000540 0.000002022 0.000010370 0.000001261 -0.000005267 -0.000030126 -0.000011528 0.000003060 -0.000010968 0.000007444 0.000008433 0.000001120 0.000004184 -0.000011964 0.000006499 -0.000016868 0.000015517 -0.000004602 0.000012635 -0.000008875 -0.000017400 0.000022178 0.000023978 -0.000002211 -0.000017953 0.000012478 -0.000007605 -0.000011820 -0.000004227 -0.000007512 -0.000001287 -0.000009214 -0.000005812 -0.000000125 0.000001855 -0.000006667 -0.000003469 -0.000008944 -0.000003903 -0.000010487 0.000007124 -0.000009020 0.000028204 -0.000038539 0.000033453 0.000000335 -0.000014807 0.000012569 0.000011072 0.000002490 -0.000007196 0.000019816 0.000008126 276.16679999999985 AuxInfo=1/0/N:12,10,16,17,18,19,13,15,20,11,14,21,4,8,9,6,5,7,1,2,3/E:(3,4)(5,6)(14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.2,19.1,20.1,21.1/rA:39O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;;;s4s10;s10;s6s12;s1s5s11;s5;s15;s15;s16;s17;s7s18s19;s6s8s9;s10;s10;s11;s12;s12;s13;s13;s4;s4;s5;s16;s17;s18;s19;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000195970 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H18N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16679999999985 0 1 AuxInfo=1/0/N:12,10,16,17,18,19,13,15,20,11,14,21,4,8,9,6,5,7,1,2,3/E:(3,4)(5,6)(14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.2,19.1,20.1,21.1/rA:39O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;;;s4s10;s10;s6s12;s1s5s11;s5;s15;s15;s16;s17;s7s18s19;s6s8s9;s10;s10;s11;s12;s12;s13;s13;s4;s4;s5;s16;s17;s18;s19;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30282.inp" -scrdir="/scratch/" chk=000195970-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 000195970 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000049 0.085145 0.027582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.440166e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.5339872526 246 576 246 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:12,10,16,17,18,19,13,15,20,11,14,21,4,8,9,6,5,7,1,2,3/E:(3,4)(5,6)(14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.2,19.1,20.1,21.1/rA:39O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;;;s4s10;s10;s6s12;s1s5s11;s5;s15;s15;s16;s17;s7s18s19;s6s8s9;s10;s10;s11;s12;s12;s13;s13;s4;s4;s5;s16;s17;s18;s19;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.696565 0.000000 7.014632 2.283188 0.000000 2.873559 10.020617 9.684420 0.000000 2.352391 6.397953 6.422978 3.721355 0.000000 5.658414 11.718723 11.542443 4.524756 6.042246 0.000000 6.695520 1.294832 1.293601 9.185817 5.698340 11.003000 0.000000 8.028923 13.457698 13.430405 6.880729 8.187056 2.432405 12.849014 0.000000 7.202420 13.342572 12.918758 6.325861 8.016095 2.350144 12.542428 2.346982 0.000000 3.325581 9.325412 9.270356 2.480784 3.209917 2.954315 8.627610 5.181508 5.125405 0.000000 2.476805 8.879279 8.752163 1.465635 2.485520 4.333730 8.133026 6.640711 6.390049 1.556613 0.000000 4.740385 10.662862 10.746353 3.027479 4.547119 2.466490 10.043232 4.391387 4.775374 1.541120 2.583381 0.000000 5.777073 11.389441 11.481688 4.381704 5.632482 1.476898 10.796077 2.894134 3.704928 2.553161 3.947894 1.544596 0.000000 1.263086 7.551829 7.251389 2.516868 1.406265 5.267086 6.710684 7.585378 7.127264 2.527623 1.556718 3.924703 5.079263 0.000000 2.997136 5.027454 5.027450 5.011417 1.413243 7.162535 4.286404 9.232734 8.999535 4.484515 3.863611 5.875900 6.835917 2.546922 0.000000 4.400630 4.174147 4.799691 6.132623 2.428797 8.014438 3.769815 9.903138 9.940851 5.363545 4.869083 6.610333 7.504815 3.783882 1.426128 0.000000 2.912469 4.813579 4.186591 5.508353 2.491785 7.721399 3.783098 9.851327 9.305181 5.248139 4.603408 6.743217 7.643374 3.075090 1.425502 2.465126 0.000000 5.395971 2.773207 3.651609 7.416695 3.723186 9.222503 2.490563 11.053707 11.036693 6.673346 6.201778 7.961346 8.783351 4.993468 2.457858 1.401637 2.847519 0.000000 4.265237 3.654253 2.782188 6.907672 3.758592 8.968136 2.494562 11.006940 10.467264 6.578861 5.992948 8.070858 8.901136 4.475928 2.446524 2.825450 1.404739 2.465119 0.000000 5.325075 2.376206 2.376405 7.736229 4.224072 9.639864 1.474408 11.553701 11.265937 7.183648 6.662055 8.596624 9.401749 5.256388 2.811997 2.423849 2.437939 1.414056 1.413086 0.000000 6.835771 12.725525 12.522938 5.770778 7.277129 1.312433 12.017741 1.405475 1.404411 4.250050 5.642662 3.684613 2.411117 6.523148 8.332898 9.154238 8.835615 10.311875 10.029501 10.700047 0.000000 3.614414 8.598006 8.713841 3.433602 2.885833 3.400108 7.990339 5.355346 5.554501 1.109914 2.194120 2.183856 2.843040 2.688400 4.008820 4.689784 4.904541 5.967341 6.134939 6.577774 4.591445 0.000000 3.189513 9.592818 9.308099 2.720505 3.700064 2.502072 8.794911 4.859942 4.371888 1.107009 2.188201 2.158257 2.700439 2.797365 4.824887 5.851749 5.320629 7.066739 6.631543 7.389764 3.732119 1.779719 0.000000 3.292088 8.854077 8.973251 2.096717 2.583140 4.960883 8.232639 7.110209 7.160390 2.181873 1.112262 2.790877 4.262221 2.182398 3.975557 4.728485 4.955660 6.111124 6.286196 6.764069 6.266431 2.555267 3.095959 0.000000 4.873196 11.369475 11.323705 2.614277 5.068829 2.717977 10.683120 4.687357 4.779370 2.164592 2.747481 1.103991 2.175068 4.214606 6.443686 7.298445 7.209541 8.660935 8.585316 9.220033 3.868579 3.085237 2.538744 3.017079 0.000000 5.259609 10.607404 10.907070 3.498502 4.614459 3.424161 10.098535 5.009130 5.739227 2.189707 2.891265 1.110264 2.179102 4.254812 5.947634 6.486757 6.991897 7.863689 8.284177 8.655794 4.541949 2.506060 3.084845 2.650995 1.786212 0.000000 5.994544 10.855432 11.089562 5.023120 5.509805 2.145665 10.347473 3.061289 4.191886 2.803817 4.284970 2.177145 1.116902 5.211695 6.589461 7.095359 7.464940 8.315072 8.631415 9.001766 2.860697 2.637182 3.042444 4.516984 3.090173 2.502501 0.000000 6.755246 12.353930 12.528359 5.032118 6.559286 2.165664 11.804611 2.742104 3.996960 3.507384 4.750701 2.175263 1.117508 6.018989 7.805631 8.412453 8.674735 9.715881 9.943355 10.403329 2.674690 3.832086 3.739862 4.911262 2.508762 2.469469 1.793435 0.000000 3.021067 10.011101 9.632672 1.026484 3.917332 5.544912 9.164254 7.889815 7.293306 3.405815 2.099176 3.955378 5.367228 2.791737 5.111269 6.230002 5.539447 7.466852 6.899340 7.741889 6.780282 4.257843 3.690071 2.429334 3.498502 4.268467 5.992485 5.964462 0.000000 2.754573 10.290529 9.758876 1.027442 4.146537 4.234374 9.371203 6.630610 5.748348 2.687371 2.078597 3.328617 4.434219 2.790329 5.328162 6.564089 5.608823 7.781487 6.992786 7.951993 5.398737 3.685268 2.489262 2.973774 2.863839 4.051291 5.131430 5.151150 1.687680 0.000000 3.220606 6.703712 7.041002 3.888669 1.024172 5.979121 6.176920 7.996054 8.111508 3.115170 2.524973 4.219684 5.328496 2.063040 2.072148 2.538344 3.376727 3.937109 4.518555 4.728619 7.220177 2.660157 3.862047 2.235341 4.839133 4.058545 5.132178 6.162545 4.133739 4.485432 0.000000 4.908080 4.830810 5.770561 6.159254 2.643261 7.885865 4.651548 9.661730 9.943890 5.233828 4.819811 6.294770 7.188730 4.045917 2.189055 1.096971 3.458674 2.163594 3.922415 3.419613 9.028802 4.493233 5.892368 4.467967 7.041027 6.002238 6.724780 8.006463 6.297063 6.714032 2.302406 0.000000 2.189534 5.787848 4.856038 4.999288 2.732766 7.343350 4.671063 9.560935 8.783415 5.013119 4.323152 6.530103 7.434108 2.775830 2.177193 3.449106 1.090876 3.938246 2.179151 3.435274 8.442258 4.872339 4.913489 4.873412 6.868210 6.923513 7.390367 8.478649 5.019025 4.942928 3.740113 4.353818 0.000000 6.438936 2.428778 3.974809 8.311096 4.611218 9.974993 2.690044 11.687778 11.832238 7.460711 7.047705 8.658132 9.437371 5.946189 3.458769 2.184048 3.940000 1.092825 3.446347 2.171009 11.040540 6.680623 7.925565 6.846157 9.411610 8.458684 8.888215 10.322227 8.364275 8.734377 4.646592 2.516327 5.030822 0.000000 4.721867 3.977476 2.437551 7.504481 4.664162 9.562191 2.692171 11.613217 10.888444 7.315174 6.726219 8.837986 9.632718 5.174919 3.446571 3.918221 2.179684 3.444832 1.093145 2.167398 10.576934 6.945341 7.238040 7.122554 9.292739 9.140132 9.406331 10.699533 7.462490 7.474603 5.500784 5.015182 2.532410 4.331425 0.000000 8.111134 13.187241 13.329469 6.912056 7.981881 2.700205 12.661611 1.015575 3.280552 5.050706 6.527050 4.146719 2.616076 7.520013 9.037016 9.584684 9.783256 10.750396 10.927389 11.363111 2.098974 5.098583 4.937039 6.853981 4.592918 4.563657 2.556932 2.309398 7.911687 6.808139 7.672471 9.242091 9.595849 11.313279 11.610606 0.000000 8.920265 14.432812 14.366163 7.705708 9.177794 3.298858 13.812617 1.017582 2.545951 6.142080 7.568650 5.306226 3.843657 8.530869 10.223584 10.912095 10.804907 12.053487 11.956392 12.528934 2.110856 6.360954 5.773089 8.051309 5.488988 5.916474 4.062649 3.546680 8.701224 7.405461 9.002097 10.678626 10.477762 12.690373 12.531213 1.743413 0.000000 7.960283 13.783839 13.341829 7.284346 8.746739 3.203930 12.996856 2.580650 1.019216 5.963071 7.277556 5.667302 4.487022 7.920254 9.646717 10.548865 9.904959 11.580936 10.997124 11.776541 2.100956 6.276642 5.188296 8.055693 5.753242 6.596475 4.803801 4.746713 8.255236 6.686531 8.856522 10.571643 9.400830 12.353296 11.380445 3.558199 2.517463 0.000000 6.561869 13.005536 12.439527 5.793694 7.633418 2.489963 12.133547 3.255482 1.018852 4.879144 5.987022 4.736337 3.953184 6.632386 8.597230 9.643246 8.788603 10.724074 9.961925 10.856691 2.050393 5.420406 3.996400 6.855884 4.626248 5.787797 4.538520 4.401297 6.716363 5.099530 7.838519 9.736408 8.176448 11.581568 10.319864 4.113330 3.540411 1.742548 0.000000 C12H18N6O3 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 0 276.16679999999985 AuxInfo=1/0/N:12,10,16,17,18,19,13,15,20,11,14,21,4,8,9,6,5,7,1,2,3/E:(3,4)(5,6)(14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,16.2,19.1,20.1,21.1/rA:39O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;;;s4s10;s10;s6s12;s1s5s11;s5;s15;s15;s16;s17;s7s18s19;s6s8s9;s10;s10;s11;s12;s12;s13;s13;s4;s4;s5;s16;s17;s18;s19;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6015329 0.0840281 0.0809986 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= 13203 NPrTT= 67656 LenC2= 10202 LenP2D= 31863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1020.31817347418 -1020.40360245768 -0.085428983500 -1017.89169397677 2.511908480914 -1020.59118977005 -2.699495793277 -1020.77143964228 -0.180249872236 -1020.59726777815 0.174171864137 -1020.81755638590 -0.220288607748 -1020.73872888247 0.078827503424 -1020.88615896974 -0.147430087266 -1020.91298976572 -0.026830795978 -1020.91420060118 -0.001210835463 -1020.91432768023 -0.000127079052 -1020.91434816213 -0.000020481900 -1020.91422485292 0.000123309213 -1020.91418195151 0.000042901408 -1020.91423284385 -0.000050892345 -1020.91423256306 0.000000280790 -1020.91423379812 -0.000001235053 -1020.91423572020 -0.000001922077 -1020.91423575050 -0.000000030301 -1020.91423575310 -0.000000002599 -1020.91423575324 -0.000000000146 -1020.91423575323 0.000000000014 -1020.91423575328 -0.000000000054 -1020.91423575 24 1.016194956747e+03 -5.463421558121e+03 1.886778378368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 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= 650000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.74D+02 2.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 6.00D+02 6.13D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.07D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.06D-03 4.30D-03. 79 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.87D-07 4.38D-05. 13 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.18D-11 8.14D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.09D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.327 34.316 140.304 5.167 2.668 182.630 501.734 91.522 236.380 15.950 18.179 433.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3580.800S Wed Nov 1 04:31:51 2017 -18.79065 -18.79045 -18.75950 -14.20218 -14.06712 -14.01424 -14.00289 -13.97966 -13.95575 -10.01902 -9.99513 -9.98731 -9.96996 -9.95138 -9.94054 -9.93954 -9.93649 -9.92670 -9.91809 -9.89646 -9.88540 -1.09900 -0.97264 -0.94336 -0.88965 -0.88862 -0.81732 -0.81067 -0.79524 -0.78670 -0.73994 -0.70938 -0.70560 -0.66880 -0.63785 -0.59791 -0.58957 -0.55878 -0.54449 -0.53519 -0.52019 -0.51272 -0.49174 -0.48329 -0.47919 -0.46166 -0.45981 -0.45004 -0.44164 -0.42881 -0.42225 -0.41981 -0.41440 -0.40619 -0.40304 -0.39712 -0.39183 -0.38108 -0.36825 -0.35630 -0.34978 -0.33666 -0.33297 -0.32905 -0.30498 -0.29542 -0.29084 -0.28643 -0.26224 -0.25394 -0.24891 -0.22953 -0.22600 -0.22486 -0.22338 -0.19250 -0.18828 -0.18016 -0.13038 -0.06514 -0.06270 -0.01774 0.01330 0.02698 0.04337 0.06060 0.06570 0.07567 0.08357 0.09491 0.09918 0.10373 0.11635 0.12158 0.12479 0.12887 0.13091 0.13928 0.14370 0.14752 0.15036 0.15893 0.16330 0.16961 0.17272 0.17601 0.17961 0.18663 0.18872 0.20458 0.21424 0.22188 0.22628 0.24027 0.24525 0.24721 0.25482 0.25847 0.27132 0.27467 0.28340 0.29240 0.30099 0.30756 0.31060 0.32010 0.32086 0.33084 0.33286 0.33673 0.34233 0.35015 0.35754 0.36568 0.36710 0.37699 0.38011 0.38553 0.38978 0.40097 0.40831 0.40950 0.42020 0.42296 0.42887 0.44380 0.45309 0.45692 0.46012 0.46552 0.47036 0.48332 0.49433 0.50236 0.50931 0.51617 0.53160 0.53923 0.54090 0.54335 0.55874 0.57888 0.59042 0.59668 0.60298 0.61041 0.61722 0.63522 0.64458 0.66703 0.67277 0.68118 0.68436 0.70025 0.71799 0.73915 0.74137 0.75680 0.77139 0.78575 0.79331 0.80868 0.81905 0.83162 0.86588 0.87735 0.89321 0.89786 0.90277 0.91511 0.93327 0.94310 0.94847 0.95048 0.95487 0.96471 0.98446 0.99318 1.01370 1.02680 1.03264 1.05385 1.07795 1.09957 1.10550 1.12219 1.13839 1.16040 1.19233 1.20204 1.26038 1.28572 1.30404 1.31673 1.33353 1.36955 1.39924 1.42777 1.44425 1.44911 1.48041 1.50513 1.54989 1.71378 1.75408 22.25677 22.39158 22.44787 22.52496 22.54731 22.55920 22.59631 22.60230 22.64817 22.68770 22.69026 22.74642 31.35169 31.42031 31.48296 31.48842 31.48998 31.56541 41.45729 41.54122 41.56472 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 O O O N N N N 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 -0.229432 -0.220671 -0.215407 -0.560434 -0.447264 -0.115639 0.020245 -0.658452 -0.633427 -0.407644 -0.242880 -0.365811 -0.456473 0.149306 0.520427 -0.431574 -0.319009 -0.344691 -0.364352 0.390297 0.212845 0.184984 0.266238 0.208599 0.249717 0.171309 0.189384 0.198355 0.275127 0.286249 0.310610 0.231928 0.317312 0.286701 0.286505 0.334452 0.310632 0.293277 0.318658 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 O O O N N N N N N C C C C C C C C C C C C -0.229432 -0.220671 -0.215407 0.000942 -0.136654 -0.115639 0.020245 -0.013368 -0.021492 0.043579 -0.034282 0.055216 -0.068734 0.149306 0.520427 -0.199645 -0.001697 -0.057990 -0.077848 0.390297 0.212845 0.00000 3.49836707e+00 -9.71228342e-02 -1.45470743e+00 3.02327443e+02 3.43155349e+01 1.40303583e+02 5.16692903e+00 2.66818203e+00 1.82629542e+02 -9.3906 -2.6504 -0.0006 -0.0002 0.0001 3.7730 11.1755 21.2975 29.5987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0779 21.0526 29.5239 33.9961 44.5778 59.0297 77.5175 88.8354 105.6343 131.8313 146.2583 162.6266 201.0299 209.6703 223.0699 228.8658 271.2953 282.0762 315.7513 327.5748 347.4858 359.9377 389.7051 402.4784 417.1489 420.4917 435.3804 469.3280 502.8078 508.6609 513.3343 553.3818 567.4355 620.8244 635.9357 662.5470 668.3383 674.4687 675.7881 703.4932 739.6764 759.5208 767.8782 780.5501 830.7017 837.2093 842.3120 881.8022 884.3255 911.8796 954.1072 971.3395 979.2175 998.7682 1009.9990 1013.0920 1031.7054 1047.8539 1082.1127 1096.2054 1117.5434 1121.0105 1136.0591 1151.5577 1179.1096 1180.7894 1214.8947 1225.9497 1249.9693 1263.9145 1270.9482 1293.6222 1298.1178 1304.2259 1344.7768 1350.3212 1358.9879 1362.7631 1385.9720 1409.2203 1428.7128 1455.6156 1460.1937 1476.6205 1485.6830 1503.4290 1594.9652 1601.2166 1612.5181 1614.9126 1632.5863 1651.2624 1671.5687 2868.2016 2911.6634 2947.8852 2969.3127 2977.1786 3039.8129 3072.9682 3127.1886 3179.0505 3185.4491 3200.8303 3437.6300 3507.8657 3524.5294 3551.2016 3557.7365 3672.7806 3697.1985 6.9114 5.6040 3.6419 5.0085 4.0880 9.9165 5.5778 5.1901 5.6911 3.3343 3.3265 5.0473 1.6198 2.8007 2.7721 4.4926 3.0154 2.7528 4.1326 4.9109 4.6338 1.3870 2.2359 1.7533 3.0064 1.1805 2.0549 2.3475 3.1127 6.1294 3.0572 1.8621 1.7247 6.4400 6.4334 1.2573 4.6231 2.7553 2.8529 3.5192 4.5219 6.2160 1.5839 4.3572 5.7746 1.3840 2.0229 1.5518 2.5159 5.7249 2.7277 2.2518 1.3430 3.1236 1.6021 1.3153 1.4469 2.0409 2.3050 3.1661 1.3810 2.5675 1.5070 2.1345 1.4203 2.1197 1.3137 4.4099 1.5802 1.5506 1.6419 1.2172 1.4245 1.3496 1.4763 3.8569 1.5055 1.4246 5.2161 4.3251 5.1315 1.0875 1.0774 1.0917 2.3922 2.3571 7.2875 1.2245 5.3180 1.2798 5.1278 1.1018 3.6113 1.0548 1.1022 1.0840 1.0625 1.0666 1.0952 1.0980 1.0907 1.0905 1.0945 1.0962 1.0455 1.0758 1.0451 1.0455 1.0960 1.1018 1.1027 0.0005 0.0015 0.0019 0.0034 0.0048 0.0204 0.0197 0.0241 0.0374 0.0341 0.0419 0.0786 0.0386 0.0725 0.0813 0.1386 0.1308 0.1290 0.2428 0.3105 0.3297 0.1059 0.2001 0.1673 0.3082 0.1230 0.2295 0.3047 0.4637 0.9344 0.4746 0.3360 0.3272 1.4624 1.5329 0.3252 1.2167 0.7385 0.7676 1.0261 1.4577 2.1127 0.5502 1.5641 2.3478 0.5715 0.8456 0.7110 1.1592 2.8047 1.4630 1.2518 0.7587 1.8358 0.9629 0.7954 0.9074 1.3203 1.5903 2.2416 1.0162 1.9010 1.1460 1.6677 1.1634 1.7413 1.1424 3.9050 1.4547 1.4594 1.5626 1.2001 1.4143 1.3526 1.5730 4.1434 1.6381 1.5588 5.9034 5.0606 6.1714 1.3577 1.3534 1.4024 3.1110 3.1390 10.9227 1.8498 8.1472 1.9664 8.0525 1.7701 5.9451 5.1127 5.5054 5.5501 5.5195 5.5701 5.9629 6.1090 6.2845 6.4932 6.5434 6.6172 7.2790 7.7992 7.6489 7.7679 8.1736 8.7568 8.8807 0.2009 1.6629 1.9773 3.1447 2.1372 5.4784 0.2426 2.9615 3.7809 0.2033 1.0511 2.2635 45.3517 4.8879 34.3744 3.1584 3.9788 9.9201 28.5218 9.1294 10.0425 77.0526 35.7255 135.0956 0.1448 129.1233 33.6833 26.8625 17.7621 2.3879 1.2880 157.5450 107.1805 9.2810 9.9880 58.1995 34.2821 7.3733 195.9915 68.4533 5.5115 148.1681 3.1303 47.7255 15.9420 30.4570 6.1078 67.0158 3.2518 5.4759 2.5217 28.8986 0.9436 0.1036 2.2207 0.3618 9.3402 1.7486 8.4543 12.0047 32.2945 217.4427 8.1810 56.9587 175.1915 7.9604 46.6990 451.6743 5.3936 22.7333 33.8169 35.4952 42.2172 4.3170 46.2986 70.9255 32.8809 36.4282 248.4966 121.0915 29.4691 23.2514 4.7832 14.9494 4.6903 450.0788 71.3067 145.4279 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