Gaussian 09 GINC-KIMIK2032 CBGUSER 000266222 EM64L-G09RevD.01 4-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 268.18609999999984 0 1 AuxInfo=1/0/N:11,12,13,21,9,10,19,18,17,16,8,7,15,14,20,6,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:45OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s4s7;s3;s3;s9;s10;s4;s6;s14;s14;s15;s16;s17s18;s1s2s15;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22656.inp" -scrdir="/scratch/" chk=000266222.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266222 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 21 20 21 20 7 9 10 5 8 13 6 14 8 22 23 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 38 15 16 17 20 18 39 19 40 19 41 42 43 44 45 1.3872 1.4506 1.2077 1.4965 1.5008 1.5007 1.3245 1.4893 1.4853 1.2815 1.429 1.5453 1.1082 1.1133 1.1186 1.11 1.5297 1.113 1.1115 1.5278 1.114 1.1118 1.0944 1.0991 1.096 1.0999 1.0979 1.0942 1.1046 1.1064 1.1022 1.4112 1.4157 1.4078 1.4798 1.389 1.0899 1.3907 1.0927 1.4044 1.0905 1.0876 1.0944 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 20 7 7 9 5 5 8 4 5 3 3 3 8 8 22 4 4 4 7 7 24 3 3 3 11 11 26 3 3 3 12 12 28 9 9 9 30 30 31 10 10 10 33 33 34 4 4 4 36 36 37 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 2 1 1 1 43 43 44 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 10 10 8 13 13 6 14 8 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 16 16 17 20 20 18 39 39 19 40 40 19 41 41 18 42 42 2 15 15 43 44 45 44 45 45 116.3529 111.5276 112.1161 111.6616 125.7639 114.4294 117.4627 118.3211 117.7339 106.0497 112.6078 112.4791 110.1923 109.5617 105.9777 112.1688 108.5849 109.1696 109.7138 110.7692 106.2368 109.958 108.2193 112.819 108.8561 110.0762 106.7774 110.6968 107.5463 112.5551 109.1031 110.057 106.7211 111.0893 110.8233 112.0405 107.9776 107.9258 106.7842 112.3556 111.1412 111.0641 106.6349 107.589 107.818 108.8606 111.3849 111.5803 107.5475 109.1626 108.2019 125.5599 114.8516 119.4291 119.5214 122.2954 118.1642 120.0813 119.1179 120.8002 120.6408 118.9528 120.4061 120.5432 119.8514 119.6048 119.7669 120.2696 119.9635 120.7903 108.5411 130.6221 102.6697 109.843 109.3914 112.0001 112.0853 110.5552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 21 21 20 20 20 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 13 5 5 5 13 13 13 5 5 5 8 8 8 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 6 6 16 16 6 6 15 15 14 14 20 20 14 14 17 17 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 5 5 8 8 8 8 8 8 13 13 13 13 13 13 6 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 2 15 43 44 45 8 22 23 8 22 23 11 26 27 11 26 27 12 28 29 12 28 29 6 6 7 24 25 7 24 25 36 37 38 36 37 38 14 15 16 4 24 25 4 24 25 4 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 20 17 20 18 39 18 39 19 40 19 40 1 2 1 2 19 41 19 41 18 42 18 42 17 42 17 42 -0.1244 -177.8977 -175.3722 -56.0764 65.44 121.9393 1.351 -118.319 -112.0012 127.4104 7.7405 -160.1924 -41.4077 76.5089 73.4985 -167.7168 -49.8002 66.3626 -174.5348 -57.2721 -167.6509 -48.5483 68.7144 -2.7065 -164.7708 -75.3094 46.1097 161.5266 86.2702 -152.3108 -36.8939 -133.3979 -14.9779 106.0621 62.9587 -178.6213 -57.5813 -169.9169 46.0712 -138.5697 178.1466 57.3775 -59.5943 -59.712 179.519 62.5471 56.5155 -64.2536 178.7746 169.6798 49.6403 -69.5218 51.2869 -68.7525 172.0854 -65.4295 174.5311 55.369 -65.0083 54.3919 174.4251 176.8337 -63.7662 56.2671 60.0522 179.4524 -60.5144 176.6625 -1.7251 1.4979 -176.8896 -176.3325 3.4017 -0.6666 179.0675 -1.3021 178.5072 177.1518 -3.0389 -133.7736 48.7467 47.8179 -129.6618 -0.3863 179.8732 179.8841 0.1437 0.2539 -179.7675 -179.5527 0.4259 0.5983 -179.3804 -179.6606 0.3607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12967 LenP2D= 39959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00267 0.00324 0.00389 0.00394 0.00416 0.00487 0.00551 0.00726 0.00860 0.01016 0.01383 0.01554 0.01752 0.01860 0.01866 0.02030 0.02052 0.02084 0.02117 0.02132 0.02166 0.03183 0.03685 0.04062 0.04132 0.04411 0.04734 0.05259 0.05407 0.05424 0.05447 0.05506 0.05541 0.05634 0.05715 0.06075 0.06479 0.07177 0.07563 0.08879 0.09344 0.09372 0.09424 0.10142 0.10628 0.12652 0.12788 0.12950 0.13154 0.15712 0.15836 0.15886 0.15948 0.15997 0.15999 0.16000 0.16001 0.16008 0.16010 0.16019 0.16049 0.16079 0.16125 0.16328 0.16386 0.19747 0.20741 0.21506 0.21956 0.22048 0.22300 0.22483 0.22875 0.23434 0.24183 0.24595 0.24893 0.25145 0.25418 0.26807 0.27107 0.28003 0.29596 0.29703 0.31746 0.32121 0.32278 0.32329 0.32395 0.32429 0.32552 0.32644 0.32729 0.32847 0.33061 0.33086 0.33426 0.33583 0.33700 0.33803 0.33910 0.34000 0.34033 0.34215 0.34295 0.34315 0.34326 0.34343 0.34502 0.34696 0.34749 0.34812 0.35094 0.35697 0.35951 0.39931 0.40340 0.40976 0.42301 0.43009 0.44846 0.46006 0.47036 0.47592 0.50061 0.66589 0.73628 0.96416 RFO step: Lambda=-6.95663236D-08. 1 2 0.00113707 0.00000048 0.00000029 0.00000003 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 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.66305 2.79524 2.37145 2.80021 2.80658 2.80605 2.55848 2.79600 2.76887 2.49754 2.68669 2.93945 2.09685 2.09274 2.08459 2.08675 2.91380 2.09105 2.11764 2.91208 2.08836 2.11847 2.09028 2.08630 2.08729 2.08882 2.08731 2.09040 2.09051 2.07921 2.09138 2.71303 2.68580 2.68501 2.82474 2.65859 2.06937 2.66238 2.06725 2.67675 2.07056 2.06913 2.07755 2.08510 2.08546 2.00705 2.00094 1.98577 1.99499 2.15003 2.02017 2.11281 1.99424 1.97031 1.93079 1.93193 1.94102 1.90677 1.88578 1.86570 1.97218 1.88722 1.88618 1.89896 1.91750 1.90050 1.97692 1.87456 1.95051 1.88894 1.90904 1.85877 1.97072 1.88271 1.93846 1.89783 1.90915 1.86113 1.92496 1.92047 1.95641 1.89955 1.87586 1.88498 1.95283 1.92434 1.92275 1.88485 1.88421 1.89322 1.93176 1.88572 1.93931 1.90500 1.89531 1.90640 2.18811 2.01829 2.07672 2.07516 2.14325 2.05808 2.11448 2.05430 2.11407 2.11879 2.06472 2.09945 2.09380 2.09100 2.09835 2.08515 2.09498 2.10286 2.12203 1.93154 2.22673 1.82908 1.92594 1.92922 1.93967 1.94033 1.89928 0.00508 -3.06082 -3.11693 -1.02746 1.07429 2.00162 -0.11454 -2.18583 -1.93961 2.22741 0.15613 -2.68991 -0.60514 1.42745 1.25557 -2.94285 -0.91025 1.13682 -3.04881 -1.01514 -2.80164 -0.70408 1.32959 0.07292 -3.08868 -1.45146 0.65149 2.70613 1.71117 -2.46906 -0.41442 -2.04760 0.03726 2.12831 1.07445 -3.12388 -1.03283 -3.01533 0.60197 -2.55116 -3.14080 1.04614 -1.03293 -1.00982 -3.10606 1.09805 1.01387 -1.08237 3.12175 3.06745 0.97163 -1.12629 0.99095 -1.10488 3.08039 -1.02746 -3.12329 1.06198 -1.03862 1.05940 -3.13476 -3.12749 -1.02948 1.05955 1.12949 -3.05568 -0.96665 -3.07991 0.18843 0.07357 -2.94127 3.09723 -0.01694 -0.05511 3.11390 -0.04177 3.12289 2.97927 -0.13925 -2.61104 0.61193 0.65613 -2.40408 0.00276 -3.12985 3.11599 -0.01662 -0.01053 -3.13067 3.10755 -0.01260 0.03046 -3.13268 -3.12015 -0.00011 -0.00007 0.00000 -0.00002 -0.00005 -0.00005 -0.00005 -0.00009 -0.00002 -0.00001 -0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 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0.00028 0.00027 0.00008 -0.00046 -0.00020 -0.00057 -0.00059 -0.00047 -0.00025 -0.00027 -0.00016 -0.00022 -0.00024 -0.00013 0.00075 0.00071 0.00077 0.00059 0.00055 0.00060 0.00052 0.00048 0.00054 0.00036 0.00031 0.00036 0.00039 0.00034 0.00039 0.00038 0.00033 0.00038 0.00011 0.00004 -0.00015 -0.00023 -0.00008 -0.00013 0.00017 0.00011 0.00003 0.00002 0.00010 0.00009 0.00073 0.00087 0.00065 0.00080 -0.00005 -0.00013 0.00001 -0.00007 0.00008 -0.00007 0.00009 -0.00006 -0.00007 0.00008 0.00000 0.00015 -0.00019 0.00008 -0.00008 -0.00018 -0.00014 -0.00017 -0.00012 -0.00007 -0.00002 -0.00008 -0.00001 0.00007 0.00004 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00011 0.00005 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00014 0.00011 0.00005 -0.00011 0.00006 0.00003 -0.00012 -0.00010 0.00002 0.00021 -0.00009 0.00000 -0.00008 -0.00007 0.00011 0.00009 0.00007 -0.00008 -0.00012 -0.00008 0.00000 0.00011 -0.00009 0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00008 -0.00003 -0.00004 -0.00002 -0.00003 0.00008 -0.00001 0.00000 0.00004 -0.00007 -0.00001 0.00013 -0.00004 -0.00006 -0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00009 -0.00012 0.00004 0.00000 -0.00004 0.00005 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00020 -0.00001 -0.00020 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00010 0.00002 0.00020 0.00020 0.00021 -0.00035 -0.00050 -0.00050 0.00000 -0.00015 -0.00015 -0.00028 -0.00013 -0.00010 -0.00066 -0.00051 -0.00048 0.00047 0.00044 0.00046 0.00086 0.00083 0.00085 0.00022 -0.00075 0.00061 0.00064 0.00064 0.00163 0.00166 0.00166 0.00074 0.00074 0.00073 -0.00021 -0.00021 -0.00022 0.00027 -0.00073 -0.00048 -0.00038 -0.00051 -0.00030 -0.00011 -0.00023 -0.00002 -0.00023 -0.00036 -0.00014 0.00083 0.00080 0.00085 0.00065 0.00062 0.00067 0.00065 0.00062 0.00067 0.00036 0.00037 0.00044 0.00038 0.00039 0.00046 0.00044 0.00045 0.00052 0.00032 0.00029 0.00007 0.00003 -0.00022 -0.00019 0.00001 0.00004 -0.00010 -0.00005 -0.00007 -0.00002 0.00107 0.00118 0.00104 0.00115 -0.00006 -0.00019 -0.00009 -0.00022 0.00006 -0.00011 0.00001 -0.00016 0.00002 0.00019 0.00015 0.00033 2.66285 2.79532 2.37137 2.80003 2.80644 2.80588 2.55836 2.79594 2.76885 2.49746 2.68668 2.93952 2.09689 2.09269 2.08463 2.08675 2.91380 2.09105 2.11765 2.91208 2.08838 2.11849 2.09030 2.08632 2.08733 2.08886 2.08731 2.09043 2.09052 2.07921 2.09137 2.71300 2.68584 2.68498 2.82485 2.65864 2.06936 2.66242 2.06727 2.67676 2.07057 2.06914 2.07754 2.08511 2.08547 2.00706 2.00108 1.98588 1.99505 2.14992 2.02023 2.11284 1.99412 1.97021 1.93081 1.93215 1.94092 1.90678 1.88570 1.86563 1.97229 1.88731 1.88626 1.89888 1.91738 1.90043 1.97692 1.87467 1.95042 1.88900 1.90895 1.85878 1.97073 1.88271 1.93854 1.89780 1.90910 1.86111 1.92493 1.92055 1.95640 1.89955 1.87590 1.88490 1.95282 1.92447 1.92271 1.88479 1.88417 1.89324 1.93179 1.88569 1.93928 1.90499 1.89532 1.90643 2.18820 2.01817 2.07676 2.07516 2.14321 2.05813 2.11444 2.05432 2.11409 2.11879 2.06472 2.09944 2.09381 2.09099 2.09836 2.08514 2.09495 2.10290 2.12224 1.93153 2.22653 1.82909 1.92591 1.92919 1.93967 1.94033 1.89931 0.00498 -3.06080 -3.11673 -1.02726 1.07451 2.00128 -0.11504 -2.18633 -1.93961 2.22726 0.15598 -2.69020 -0.60528 1.42735 1.25491 -2.94336 -0.91073 1.13729 -3.04837 -1.01468 -2.80078 -0.70325 1.33044 0.07315 -3.08942 -1.45085 0.65213 2.70677 1.71280 -2.46740 -0.41276 -2.04686 0.03800 2.12904 1.07424 -3.12409 -1.03305 -3.01507 0.60124 -2.55164 -3.14119 1.04563 -1.03323 -1.00993 -3.10630 1.09803 1.01364 -1.08272 3.12160 3.06829 0.97243 -1.12543 0.99160 -1.10426 3.08107 -1.02681 -3.12267 1.06265 -1.03827 1.05976 -3.13432 -3.12712 -1.02909 1.06002 1.12993 -3.05523 -0.96612 -3.07959 0.18872 0.07364 -2.94124 3.09701 -0.01713 -0.05510 3.11394 -0.04188 3.12283 2.97920 -0.13927 -2.60997 0.61311 0.65717 -2.40294 0.00270 -3.13004 3.11590 -0.01684 -0.01046 -3.13078 3.10756 -0.01276 0.03048 -3.13249 -3.12000 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.004348 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088317e-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 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 21 20 21 20 7 9 10 5 8 13 6 14 8 22 23 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 38 15 16 17 20 18 39 19 40 19 41 42 43 44 45 1.4092 1.4792 1.2549 1.4818 1.4852 1.4849 1.3539 1.4796 1.4652 1.3216 1.4217 1.5555 1.1096 1.1074 1.1031 1.1043 1.5419 1.1065 1.1206 1.541 1.1051 1.121 1.1061 1.104 1.1045 1.1054 1.1046 1.1062 1.1062 1.1003 1.1067 1.4357 1.4213 1.4208 1.4948 1.4069 1.0951 1.4089 1.0939 1.4165 1.0957 1.0949 1.0994 1.1034 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 20 7 7 9 5 5 8 4 5 3 3 3 8 8 22 4 4 4 7 7 24 3 3 3 11 11 26 3 3 3 12 12 28 9 9 9 30 30 31 10 10 10 33 33 34 4 4 4 36 36 37 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 2 1 1 1 43 43 44 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 10 10 8 13 13 6 14 8 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 16 16 17 20 20 18 39 39 19 40 40 19 41 41 18 42 42 2 15 15 43 44 45 44 45 45 114.9953 114.6453 113.7765 114.3047 123.1874 115.7471 121.0554 114.2614 112.8906 110.6263 110.6915 111.2121 109.2501 108.0471 106.8966 112.9976 108.1297 108.0702 108.8024 109.8647 108.8908 113.2694 107.4044 111.756 108.2285 109.3796 106.4995 112.9139 107.8715 111.0657 108.7378 109.386 106.6348 110.292 110.035 112.0943 108.8364 107.479 108.0012 111.8889 110.2567 110.1657 107.9937 107.9572 108.4735 110.6816 108.0438 111.1142 109.1482 108.5934 109.2289 125.3696 115.6397 118.9875 118.8982 122.7991 117.9193 121.151 117.7027 121.1272 121.3977 118.2996 120.2895 119.9661 119.8055 120.2265 119.4702 120.0332 120.485 121.5836 110.6691 127.5821 104.7986 110.3482 110.5362 111.1348 111.1728 108.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 21 21 20 20 20 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 13 5 5 5 13 13 13 5 5 5 8 8 8 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 6 6 16 16 6 6 15 15 14 14 20 20 14 14 17 17 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 1 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 20 20 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 5 5 8 8 8 8 8 8 13 13 13 13 13 13 6 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 2 15 43 44 45 8 22 23 8 22 23 11 26 27 11 26 27 12 28 29 12 28 29 6 6 7 24 25 7 24 25 36 37 38 36 37 38 14 15 16 4 24 25 4 24 25 4 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 20 17 20 18 39 18 39 19 40 19 40 1 2 1 2 19 41 19 41 18 42 18 42 17 42 17 0.2908 -175.3721 -178.5871 -58.869 61.5524 114.6844 -6.5626 -125.2387 -111.1315 127.6215 8.9454 -154.1208 -34.6721 81.7869 71.9386 -168.6127 -52.1537 65.1349 -174.6839 -58.1631 -160.522 -40.3407 76.1801 4.1783 -176.9683 -83.1626 37.3277 155.0499 98.0429 -141.4668 -23.7446 -117.3187 2.135 121.9433 61.5613 -178.9851 -59.1767 -172.7658 34.4904 -146.1706 -179.9546 59.9396 -59.1823 -57.8585 -177.9643 62.9138 58.0906 -62.0152 178.8629 175.7521 55.6701 -64.5315 56.7771 -63.3048 176.4935 -58.8694 -178.9513 60.8471 -59.5087 60.6989 -179.6085 -179.1922 -58.9846 60.708 64.715 -175.0773 -55.3847 -176.4659 10.7963 4.2153 -168.5224 177.4585 -0.9706 -3.1577 178.4133 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:11,12,13,21,9,10,19,18,17,16,8,7,15,14,20,6,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:45OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s4s7;s3;s3;s9;s10;s4;s6;s14;s14;s15;s16;s17s18;s1s2s15;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257878 0.000000 8.296677 6.753625 0.000000 4.884455 3.671221 3.780421 0.000000 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2.130838 2.664717 8.607984 4.906612 4.365614 5.205562 7.409186 6.133109 9.621030 9.341570 10.608367 8.746635 4.642481 5.113991 4.117807 6.454614 4.853016 6.935589 6.246017 2.716362 1.103385 7.624024 7.398876 6.147366 6.386086 9.185207 10.289037 10.296313 9.693962 11.359028 10.163239 11.225431 7.819133 8.653498 9.539959 4.542702 3.927849 5.635929 7.263322 4.548488 8.027036 6.943157 1.816834 0.000000 2.133338 2.707041 9.339349 5.924725 5.216629 5.687767 8.273191 6.952844 10.500799 9.874328 11.380800 9.023737 6.001592 5.295280 4.083597 6.501739 4.490789 6.750051 5.874289 2.739001 1.103578 8.688734 8.175841 6.685977 7.274614 10.208357 11.214125 10.791259 10.284102 12.228075 10.871024 11.877197 8.102392 8.839671 9.692567 5.862738 5.432251 7.068119 7.415700 3.965112 7.809912 6.424257 1.817405 1.794714 0.000000 0.4908526 0.1493417 0.1218683 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12946 LenP2D= 39857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.17D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -953.683788389918 -953.672672338194 0.011116051723 -953.964078600482 -0.291406262288 -953.969363211159 -0.005284610677 -954.093580505154 -0.124217293995 -954.103601881141 -0.010021375987 -954.106137521158 -0.002535640017 -954.106521939767 -0.000384418609 -954.106583467491 -0.000061527724 -954.106506413124 0.000077054367 -954.106506638377 -0.000000225253 -954.106506853304 -0.000000214926 -954.106506985847 -0.000000132543 -954.106507008031 -0.000000022184 -954.106507012519 -0.000000004488 -954.106507012757 -0.000000000238 -954.106507012809 -0.000000000052 -954.106507012823 -0.000000000014 -954.106507013 18 9.501433013221e+02 -5.613495428508e+03 2.014722981038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10427781e-01 -4.81517022e-01 9.12415487e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011882498 0.010915848 0.014023559 -0.041963623 -0.031972075 -0.048408821 -0.006740798 0.006920495 0.020261257 -0.020493232 -0.024087547 0.008471460 0.034294219 -0.014946214 0.015944436 -0.009422989 0.030056713 -0.017540096 0.002333822 0.002623647 -0.007825914 0.010255158 0.005262018 -0.008710153 0.003947652 -0.006267538 -0.008335597 -0.005425868 -0.007487054 -0.008972492 -0.002981142 -0.001310533 -0.001894509 0.004725260 0.000735330 -0.001239148 0.004793900 -0.003141610 -0.008173328 -0.020055359 -0.002561016 0.002217757 -0.001798488 -0.003816982 0.000491694 -0.005575483 -0.002442531 -0.001476867 0.008111705 -0.005725852 -0.001799530 0.001412709 0.012060642 0.003764124 0.006767304 0.008362724 0.000668948 0.028014520 0.025447454 0.036673525 0.004331035 -0.001274510 0.002984148 -0.003206805 -0.000739058 -0.001507229 -0.001466699 -0.002156516 -0.002977312 -0.000846080 -0.002407142 0.010043993 0.002728672 0.002037231 0.004384748 0.000784279 0.003599186 -0.002364055 0.000138509 0.002941483 0.003238779 0.005125647 -0.001189728 0.002387404 0.000297096 0.000564009 0.004808835 -0.006668608 -0.002178902 0.003379414 0.003083984 -0.002860652 -0.001194634 -0.002744601 0.004934631 -0.000587428 0.003097891 -0.000001761 0.002750180 -0.002673387 -0.002783328 -0.003497975 -0.000941198 0.007589204 -0.001486562 -0.002194230 -0.000529498 0.000756250 -0.001632935 0.006518212 -0.003979082 -0.003068427 0.001064439 0.001479688 -0.003418830 -0.000639627 0.000304188 0.000619213 -0.000683787 -0.000305098 -0.000597219 0.003435282 0.001282730 0.004107767 0.003017592 -0.000601359 0.003455503 -0.006042503 -0.000528407 -0.002491067 -0.006162454 -0.000965300 0.002098720 -0.004677722 -0.005946224 0.048408821 0.010627850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.123557849994 -954.123577423169 -0.000019573175 -954.123577109849 0.000000313320 -954.123577497001 -0.000000387151 -954.123577571964 -0.000000074963 -954.123577584341 -0.000000012378 -954.123577585166 -0.000000000825 -954.123577585272 -0.000000000106 -954.123577585264 0.000000000008 -954.123577585 9 9.494675721965e+02 -5.597097551626e+03 2.007019298978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794120 -18.744907 -14.068536 -14.060600 -14.010313 -13.982197 -10.017631 -9.941953 -9.939620 -9.934843 -9.926312 -9.919072 -9.918846 -9.918779 -9.912714 -9.907991 -9.906663 -9.902854 -9.902010 -9.881071 -9.871184 -0.993299 -0.978106 -0.914379 -0.850785 -0.829704 -0.775888 -0.709204 -0.696725 -0.692095 -0.680918 -0.649731 -0.645957 -0.637887 -0.588107 -0.571148 -0.555453 -0.544738 -0.519785 -0.503427 -0.492157 -0.471777 -0.452322 -0.447711 -0.434335 -0.420501 -0.419158 -0.411947 -0.407424 -0.403362 -0.392652 -0.391411 -0.383650 -0.376858 -0.369150 -0.365542 -0.362132 -0.356542 -0.351163 -0.340848 -0.334476 -0.330171 -0.324488 -0.321683 -0.316168 -0.307902 -0.304794 -0.303383 -0.297624 -0.293649 -0.290756 -0.282657 -0.243901 -0.241815 -0.227630 -0.212821 -0.195438 -0.179293 -0.154157 -0.078486 -0.055556 -0.018481 0.004861 0.053079 0.073366 0.081787 0.086003 0.089734 0.100355 0.101297 0.103107 0.106466 0.112239 0.117212 0.122947 0.130855 0.135203 0.139097 0.140665 0.146388 0.147246 0.154908 0.157082 0.159665 0.166361 0.168467 0.171337 0.177600 0.179639 0.182975 0.189896 0.192677 0.196859 0.200656 0.204448 0.212702 0.215751 0.218840 0.221776 0.228575 0.234134 0.235619 0.244771 0.250415 0.252581 0.263088 0.267750 0.275822 0.279597 0.285936 0.290063 0.290490 0.297672 0.299319 0.305956 0.317927 0.320726 0.326934 0.334287 0.341839 0.346936 0.349107 0.359476 0.365160 0.372465 0.375600 0.380773 0.389525 0.393759 0.400797 0.404676 0.408413 0.413424 0.421674 0.435688 0.437967 0.448748 0.455382 0.456181 0.458226 0.468179 0.471842 0.479776 0.488292 0.500171 0.507068 0.515921 0.519530 0.544286 0.569248 0.598280 0.605882 0.622689 0.625728 0.645744 0.666177 0.676749 0.686609 0.693472 0.708701 0.709776 0.726824 0.757121 0.780811 0.788480 0.820985 0.824326 0.840633 0.843029 0.848532 0.880101 0.882984 0.890982 0.904294 0.914729 0.926955 0.931727 0.954550 0.969005 0.975069 0.979314 0.996816 1.000342 1.009570 1.034266 1.037759 1.052995 1.057652 1.066041 1.068180 1.074726 1.093763 1.101932 1.105761 1.111572 1.123360 1.134436 1.144158 1.154418 1.190175 1.202909 1.212301 1.240029 1.254254 1.263261 1.270761 1.306135 1.311078 1.334788 1.361549 1.442069 1.468920 1.512821 1.539830 1.541563 1.685685 1.752755 22.284053 22.488249 22.504615 22.512741 22.520036 22.549140 22.568854 22.581927 22.594017 22.635200 22.657047 22.665338 22.678172 22.694692 22.780930 31.370386 31.511284 31.541347 31.579061 41.515538 41.573501 29.116111 29.116898 22.047295 22.046574 22.045238 22.049755 15.956690 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85927 0.95196 0.89790 1.12059 1.05994 1.22917 0.31747 0.27160 0.44299 1.13253 0.85915 0.97466 0.86334 1.15439 1.19050 1.03156 0.36533 0.35731 0.31869 1.15934 0.83101 0.82333 0.74051 0.89406 0.97196 1.15868 0.04573 0.10980 0.34853 1.15927 0.83105 0.83706 0.66834 0.95332 0.97533 1.11086 0.09976 0.10394 0.30561 1.16013 0.82988 0.92112 0.84656 0.99843 0.89440 0.89877 0.20187 0.01630 0.25233 1.15980 0.83017 0.88459 0.85003 1.06938 0.88102 0.93848 0.26549 0.00362 0.28470 1.17434 0.81424 0.73502 0.62783 0.83515 0.92598 0.86814 0.07907 0.18521 0.13819 1.17436 0.81411 0.74136 0.62740 0.79722 0.93754 0.89396 0.06886 0.15743 0.16297 1.17437 0.81427 0.73580 0.61125 0.81922 0.91232 0.88498 0.04781 0.17206 0.15215 1.17436 0.81425 0.73494 0.61375 0.92198 0.78717 0.91052 0.13724 0.07054 0.15865 1.17426 0.81434 0.72711 0.67537 0.89213 0.91868 0.89325 0.17145 0.23320 0.17281 1.17424 0.81431 0.72458 0.69664 0.89846 0.91329 0.89788 0.17817 0.20715 0.19621 1.17425 0.81440 0.73912 0.68406 0.97463 0.80031 0.91882 0.21715 0.09413 0.18031 1.17440 0.81385 0.76758 0.37602 0.85798 0.92168 0.79036 0.05733 -0.06343 0.19724 1.17430 0.81390 0.75144 0.44756 0.91607 0.87940 0.82136 -0.15598 -0.04883 0.21302 1.17438 0.81404 0.75358 0.54821 0.94305 0.90606 0.76734 0.12667 0.07941 0.25004 1.17441 0.81400 0.75580 0.56249 0.93754 0.92029 0.74540 0.15269 0.02556 0.23805 1.17443 0.81414 0.75778 0.52262 0.91420 0.93807 0.74823 -0.04465 0.14486 0.24101 1.17439 0.81417 0.75326 0.52545 0.92629 0.91651 0.76858 0.08334 0.04067 0.24556 1.17464 0.81383 0.80306 0.27664 0.77081 0.89023 0.77649 0.10857 0.08477 0.13124 1.17437 0.81434 0.75132 0.66619 0.95186 0.72526 0.95243 0.19603 0.08095 0.18902 0.51596 0.28439 0.51315 0.23914 0.50752 0.21959 0.51323 0.27218 0.51791 0.27899 0.51247 0.30383 0.51865 0.27831 0.51239 0.30478 0.50952 0.28381 0.50871 0.26576 0.51255 0.27662 0.50984 0.23611 0.50926 0.27038 0.50965 0.28834 0.50999 0.25399 0.50708 0.23598 0.51103 0.26534 0.51252 0.24762 0.51298 0.22681 0.51580 0.25588 0.51559 0.25433 0.51359 0.25673 0.51011 0.25345 0.51009 0.25079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.283303 -0.247452 -0.082955 -0.044549 -0.019806 -0.167275 -0.383173 -0.375197 -0.324230 -0.323381 -0.672597 -0.700927 -0.597188 0.106987 0.187755 -0.362791 -0.326221 -0.210699 -0.248238 0.169736 -0.501750 0.199644 0.247706 0.272890 0.214591 0.203105 0.183699 0.203043 0.182834 0.206671 0.225530 0.210836 0.254046 0.220365 0.202007 0.236016 0.256935 0.223624 0.239859 0.260211 0.228318 0.230081 0.229677 0.236446 0.239120 0.00000 -5.82445034e-01 -5.80065585e-01 7.44324739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4804 -1.4744 1.8919 2.8186 -108.9808 -107.9077 -131.7728 -0.4923 -4.9444 -3.5938 7.2396 8.3127 -15.5524 -0.4923 -4.9444 -3.5938 114.3829 -23.8794 -20.9899 53.6774 -25.0561 -10.1714 13.0461 -12.3147 9.4846 10.2708 -8284.2543 -2302.8112 -519.4396 -183.7694 -132.6074 -73.5687 51.3672 -24.5336 35.3285 -1672.2135 -1606.7983 -527.5612 15.1760 3.8304 -37.4963 0 -954.1235776 6.561E-9 2.153E-5 5.3824937,6.180303,-11.5627968,-0.366044,-3.6760033,-2.6718916 C01 [X(C15H24N4O2)] -0.582445 -0.5800656 0.7443247 @ -0.000047091 0.000050147 -0.000011752 0.000002181 0.000034740 0.000004169 0.000012312 0.000033856 0.000043518 0.000059447 0.000040455 0.000017083 -0.000054455 0.000020145 -0.000019449 -0.000028553 -0.000036580 0.000029274 -0.000055756 0.000021614 -0.000030200 0.000055996 -0.000005277 -0.000000369 0.000030455 -0.000016125 -0.000020844 -0.000000842 -0.000052873 0.000001134 0.000012942 0.000010771 0.000015089 -0.000022347 -0.000015943 0.000000826 -0.000005259 -0.000011344 -0.000010373 0.000000229 -0.000049267 -0.000012260 0.000020677 0.000029817 -0.000003597 -0.000027482 0.000015487 0.000002975 -0.000010318 0.000009263 0.000012994 -0.000000521 0.000002715 0.000011822 0.000011092 -0.000000006 -0.000012588 0.000055342 -0.000124684 -0.000000694 -0.000003064 0.000003019 -0.000003008 0.000005557 -0.000005186 0.000011127 -0.000009290 -0.000006289 -0.000003093 -0.000009351 -0.000004046 -0.000005477 -0.000011344 0.000004624 0.000002993 -0.000000530 0.000002842 -0.000001425 0.000000209 0.000011352 0.000002850 -0.000003964 -0.000000704 -0.000000741 0.000003815 0.000012220 0.000009947 -0.000003184 -0.000003568 0.000011003 -0.000001067 -0.000004613 -0.000011252 -0.000001035 0.000016741 -0.000010511 0.000015233 -0.000001327 0.000000985 0.000007481 0.000002030 -0.000005505 -0.000003079 0.000014611 0.000004805 -0.000002493 0.000008523 -0.000002341 0.000002874 0.000006047 -0.000004832 -0.000001284 0.000001245 -0.000000131 -0.000000609 -0.000005838 0.000002127 0.000005736 -0.000006905 -0.000006973 0.000000257 0.000006699 -0.000005110 0.000007296 -0.000000773 0.000006846 0.000000385 -0.000002203 -0.000000966 -0.000010497 -0.000007950 0.000004133 0.000003899 0.000002536 -0.000012207 268.18609999999984 AuxInfo=1/0/N:11,12,13,21,9,10,19,18,17,16,8,7,15,14,20,6,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:45OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s4s7;s3;s3;s9;s10;s4;s6;s14;s14;s15;s16;s17s18;s1s2s15;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000266222 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:11,12,13,21,9,10,19,18,17,16,8,7,15,14,20,6,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:45OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s4s7;s3;s3;s9;s10;s4;s6;s14;s14;s15;s16;s17s18;s1s2s15;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23536.inp" -scrdir="/scratch/" chk=000266222-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266222 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000028 0.074474 0.020062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.857131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.4870633484 258 600 258 79 79 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:11,12,13,21,9,10,19,18,17,16,8,7,15,14,20,6,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:45OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s4s7;s3;s3;s9;s10;s4;s6;s14;s14;s15;s16;s17s18;s1s2s15;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326618 0.000000 8.407805 6.684015 0.000000 4.952365 3.541728 3.822023 0.000000 3.908831 2.836067 4.621882 1.353891 0.000000 4.318024 3.146290 4.350215 2.247276 1.321641 0.000000 7.192856 5.677828 1.481805 2.531214 3.308706 3.252462 0.000000 6.138689 4.388455 2.497842 1.479582 2.493029 2.708515 1.555490 0.000000 9.609677 7.914152 1.485181 4.781904 5.760743 5.682257 2.497385 3.549716 0.000000 8.834451 7.168659 1.484898 4.743644 5.215138 4.572355 2.484931 3.507245 2.495210 0.000000 10.690936 8.805041 2.528366 5.940197 6.961080 6.817001 3.822236 4.572991 1.541916 3.157355 0.000000 8.056057 6.340284 2.522194 4.663220 4.845359 3.929264 3.070772 3.543093 3.839102 1.541007 4.358541 0.000000 5.209787 4.091884 4.756783 1.465225 2.388178 3.576014 3.494607 2.563740 5.384649 5.896654 6.527084 6.013815 0.000000 3.689450 3.115956 5.650122 3.515147 2.286884 1.421733 4.609402 4.119778 7.016348 5.648580 8.138121 4.797176 4.672877 0.000000 2.389005 2.469276 6.873800 4.152570 2.856359 2.538803 5.771337 5.022441 8.214139 6.990128 9.312286 6.093044 5.026057 1.435675 0.000000 4.829354 4.457803 5.959573 4.615377 3.496110 2.406250 5.092974 4.970745 7.339538 5.617409 8.449600 4.698200 5.854315 1.421265 2.461475 0.000000 2.784528 3.601614 8.100468 5.545315 4.221439 3.800629 7.034204 6.395859 9.465452 8.059114 10.570229 7.075706 6.380288 2.459984 1.420846 2.812565 0.000000 5.031271 5.158566 7.340830 5.897036 4.678705 3.717102 6.491521 6.350921 8.717794 6.905641 9.815726 5.918080 7.047401 2.463322 2.846063 1.406865 2.440266 0.000000 4.182148 4.817964 8.313009 6.289225 4.971853 4.266617 7.349830 6.967479 9.697349 8.035880 10.805304 7.015750 7.273593 2.849611 2.467689 2.444669 1.408872 1.416473 0.000000 1.409223 1.254915 7.149399 3.932690 2.863848 3.078286 6.021681 4.949734 8.413397 7.517972 9.440800 6.683770 4.504604 2.573039 1.494785 3.846469 2.498416 4.329020 3.804625 0.000000 1.479179 2.705169 9.095651 5.491022 4.724512 5.343901 7.911396 6.681308 10.212412 9.681000 11.208252 8.946534 5.451928 4.961277 3.748890 6.196180 4.203182 6.470395 5.609272 2.436279 0.000000 7.558600 6.226726 2.142173 2.771493 3.676858 3.920682 1.109607 2.188346 2.516270 3.280181 3.989052 4.110257 3.304060 5.252146 6.335685 5.781097 7.599636 7.147892 7.958563 6.517384 8.219247 0.000000 6.874235 5.574744 2.147007 2.753422 3.066947 2.717240 1.107428 2.171004 3.279532 2.509359 4.618317 2.847903 3.901772 3.920181 5.203313 4.192643 6.354576 5.565103 6.516250 5.708651 7.773024 1.780988 0.000000 5.965858 4.023551 2.735420 2.102805 2.658477 2.441141 2.177729 1.103119 4.023999 3.365015 4.838097 2.946076 3.373875 3.737731 4.658194 4.528817 5.987791 5.880739 6.511169 4.653214 6.559850 3.091669 2.499656 0.000000 6.725033 4.859516 2.746257 2.102885 3.333581 3.734091 2.192319 1.104258 3.445211 3.994273 4.249272 4.193373 2.628913 5.118857 5.890218 6.039957 7.293261 7.407088 7.959323 5.598233 7.056532 2.541526 3.089350 1.795839 0.000000 9.379333 7.735623 2.100788 4.437019 5.568553 5.746398 2.552338 3.373617 1.106534 3.411707 2.160865 4.616523 4.754881 7.136149 8.223881 7.634985 9.534615 9.030951 9.900283 8.269141 9.870078 2.207640 3.509088 4.088040 3.052055 0.000000 10.154544 8.619707 2.166861 5.387015 6.252455 6.125104 2.973091 4.301643 1.120605 2.737693 2.186314 4.243689 5.978715 7.387506 8.653886 7.556113 9.835968 8.890070 9.950757 8.991710 10.853585 2.795155 3.489210 4.813561 4.359616 1.784518 0.000000 9.849737 8.088324 2.105558 5.706766 6.261118 5.626885 3.413036 4.372878 2.588227 1.105113 2.706765 2.165665 6.793069 6.687354 8.015015 6.614609 9.070662 7.862299 9.017189 8.510915 10.652206 4.097586 3.584035 4.201324 4.666911 3.650775 2.789232 0.000000 9.039858 7.602882 2.158319 5.070950 5.400099 4.724746 2.759191 4.049422 2.914729 1.121047 3.806078 2.185931 6.203013 5.688492 7.093673 5.467869 8.069134 6.694193 7.910728 7.783162 9.997865 3.349195 2.443229 4.041022 4.672968 3.797099 2.728184 1.785310 0.000000 11.550132 9.702914 3.474557 6.696394 7.788631 7.749201 4.628654 5.411992 2.187240 4.152211 1.106131 5.434016 7.106655 9.095514 10.256253 9.427603 11.532636 10.799784 11.787214 10.343761 12.019315 4.571663 5.455364 5.800673 4.986256 2.479225 2.517492 3.667703 4.652580 0.000000 10.373919 8.360780 2.761446 5.742321 6.815287 6.720428 3.969648 4.338178 2.182378 3.527919 1.104023 4.422588 6.297963 8.054193 9.129562 8.494764 10.425265 9.867469 10.765024 9.116957 10.780768 4.258517 4.866951 4.504251 3.834776 2.517337 3.104683 3.156486 4.389257 1.797486 0.000000 11.141919 9.242546 2.860152 6.557552 7.444480 7.110918 4.305017 5.143948 2.208783 2.935882 1.104546 4.089320 7.312284 8.344429 9.584819 8.492443 10.769685 9.808129 10.881126 9.839086 11.745840 4.635574 4.912058 5.225402 4.978820 3.099258 2.556579 2.142200 3.559449 1.782550 1.786784 0.000000 7.019749 5.429407 2.811796 3.920116 3.885498 2.869729 2.784707 3.065804 4.263473 2.206029 5.049131 1.105355 5.344685 3.696957 5.013046 3.653309 6.004418 4.929038 5.984082 5.666090 7.974409 3.845735 2.312935 2.427468 3.928772 4.856526 4.662739 3.101797 2.578818 6.105496 5.078775 4.956052 0.000000 8.126156 6.195810 2.795551 4.797291 5.095722 4.271285 3.478478 3.568234 4.048521 2.184810 4.274905 1.104558 6.098438 5.173284 6.328638 5.264218 7.365466 6.468664 7.439466 6.724171 8.878468 4.545472 3.531279 2.798765 4.007530 4.759693 4.679981 2.498548 3.105663 5.380185 4.076161 4.032997 1.787786 0.000000 8.664447 7.059862 3.470124 5.647896 5.671508 4.612001 4.058711 4.614593 4.651976 2.184874 5.056103 1.106194 7.032832 5.238544 6.549164 4.850288 7.362405 5.906163 7.102110 7.302766 9.643575 5.048531 3.668369 3.980991 5.298041 5.531889 4.888932 2.509276 2.492693 6.098105 5.210647 4.576769 1.788695 1.793891 0.000000 5.472828 4.117922 5.110378 2.124993 3.112897 4.229792 4.059100 2.878968 5.669238 6.328877 6.609123 6.396727 1.106249 5.321129 5.547775 6.577246 6.922971 7.763983 7.915741 4.786298 5.451121 3.953001 4.638814 3.567140 2.564066 4.979418 6.409300 7.129419 6.795625 7.160400 6.209932 7.446111 5.818501 6.292908 7.457023 0.000000 4.504382 3.861671 5.686837 2.087146 2.400792 3.716575 4.329489 3.457444 6.373419 6.719175 7.576604 6.732361 1.100269 4.538838 4.644407 5.772382 5.902578 6.823521 6.877581 4.049517 4.734140 4.126406 4.522702 4.137401 3.676713 5.766644 6.886105 7.677238 6.927411 8.160059 7.378976 8.332668 5.942042 6.879941 7.691256 1.798020 0.000000 6.187228 5.175151 4.591469 2.130721 3.146052 4.229191 3.362188 2.869391 4.947968 5.834329 6.161232 6.228461 1.106711 5.394296 5.895425 6.436928 7.218895 7.666371 8.007808 5.516106 6.464359 2.830990 3.868833 3.878083 2.823293 4.190226 5.428416 6.682680 6.046660 6.607684 6.060200 7.015002 5.663937 6.403341 7.251187 1.797035 1.799297 0.000000 5.790766 5.165427 5.278415 4.654034 3.759981 2.564685 4.564056 4.737712 6.630691 4.763611 7.725697 3.920224 5.977776 2.160146 3.442047 1.095065 3.907392 2.184317 3.445177 4.720500 7.110434 5.287748 3.578791 4.315837 5.828354 7.039238 6.758255 5.735025 4.510492 8.697663 7.869145 7.686667 2.950180 4.643085 3.978448 6.736386 6.058282 6.419575 0.000000 2.434652 3.800097 9.026313 6.213847 4.920879 4.693303 7.926119 7.166457 10.374676 9.060783 11.467517 8.068344 6.884770 3.444193 2.165469 3.906348 1.093940 3.435651 2.176307 2.668097 3.714620 8.451497 7.312394 6.778759 7.987949 10.379760 10.786568 10.069426 9.111170 12.419577 11.266819 11.710284 7.003943 8.286754 8.384026 7.340867 6.296843 7.776350 5.001116 0.000000 6.099856 6.228002 7.788770 6.768913 5.611354 4.576456 7.057122 7.099602 9.138023 7.172304 10.209230 6.197318 7.961121 3.451729 3.941662 2.170767 3.435789 1.095692 2.183934 5.422818 7.544172 7.719902 6.062073 6.616077 8.177331 9.547676 9.212339 8.065923 6.850128 11.189960 10.340125 10.100473 5.309795 6.833556 5.998395 8.713984 7.780002 8.505854 2.517653 4.346082 0.000000 4.821985 5.719120 9.367259 7.368890 6.041725 5.361070 8.422467 8.062265 10.751870 9.027960 11.854993 7.979989 8.313329 3.944506 3.455866 3.439414 2.174393 2.186074 1.094938 4.667823 6.193256 9.021155 7.562902 7.593420 9.052423 10.974319 10.974323 9.988143 8.863322 12.841439 11.826455 11.896701 6.977741 8.410026 7.980172 8.951442 7.862027 9.046705 4.356627 2.508671 2.523544 0.000000 2.056055 3.774072 10.054746 6.381653 5.575039 6.219687 8.815316 7.645778 11.147106 10.640804 12.193944 9.930664 6.232999 5.728813 4.443820 6.877793 4.641679 6.998679 6.001731 3.320190 1.099391 9.055344 8.634265 7.580500 8.032647 10.773914 11.743965 11.636186 10.897050 12.982890 11.796700 12.747640 8.930385 9.912793 10.604800 6.278694 5.398841 7.180646 7.837618 3.968212 8.037870 6.441454 0.000000 2.130838 2.664717 8.607983 4.906612 4.365613 5.205562 7.409185 6.133108 9.621030 9.341569 10.608367 8.746634 4.642481 5.113991 4.117807 6.454613 4.853016 6.935589 6.246017 2.716362 1.103386 7.624023 7.398876 6.147366 6.386085 9.185206 10.289036 10.296313 9.693961 11.359028 10.163239 11.225431 7.819132 8.653498 9.539958 4.542702 3.927849 5.635929 7.263322 4.548489 8.027036 6.943157 1.816834 0.000000 2.133338 2.707040 9.339348 5.924725 5.216628 5.687767 8.273191 6.952844 10.500799 9.874327 11.380800 9.023736 6.001592 5.295279 4.083596 6.501738 4.490789 6.750051 5.874289 2.739001 1.103577 8.688733 8.175841 6.685976 7.274614 10.208357 11.214125 10.791259 10.284101 12.228074 10.871025 11.877196 8.102391 8.839671 9.692566 5.862737 5.432250 7.068118 7.415699 3.965111 7.809912 6.424257 1.817405 1.794714 0.000000 C15H24N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:11,12,13,21,9,10,19,18,17,16,8,7,15,14,20,6,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:45OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s4s7;s3;s3;s9;s10;s4;s6;s14;s14;s15;s16;s17s18;s1s2s15;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4908526 0.1493418 0.1218683 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= 15225 NPrTT= 76758 LenC2= 12946 LenP2D= 39857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.17D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -953.697804967084 -953.261782568369 0.436022398715 -953.767900193462 -0.506117625093 -954.086406926564 -0.318506733102 -954.063047857940 0.023359068624 -954.120936648596 -0.057888790657 -954.123231240807 -0.002294592210 -954.123447813102 -0.000216572296 -954.123517170720 -0.000069357618 -954.123536566653 -0.000019395933 -954.123569476898 -0.000032910244 -954.123569037799 0.000000439099 -954.123569910945 -0.000000873146 -954.123569941616 -0.000000030671 -954.123570047434 -0.000000105818 -954.123570056224 -0.000000008790 -954.123570056553 -0.000000000329 -954.123570056567 -0.000000000014 -954.123570056603 -0.000000000036 -954.123570057 19 9.494676103407e+02 -5.597097617974e+03 2.007019374228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864233. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.88D+02 1.36D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.47D+02 2.94D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.70D-01 6.11D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.04D-04 1.24D-03. 73 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.96D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.07D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.49D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.747 -32.013 246.722 -2.607 -5.142 129.455 471.195 -93.383 489.364 4.441 -18.656 223.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4181.300S Sun Mar 4 06:57:20 2018 -18.79412 -18.74490 -14.06854 -14.06060 -14.01030 -13.98220 -10.01763 -9.94195 -9.93962 -9.93484 -9.92631 -9.91907 -9.91885 -9.91878 -9.91272 -9.90799 -9.90666 -9.90285 -9.90201 -9.88107 -9.87118 -0.99330 -0.97810 -0.91438 -0.85078 -0.82971 -0.77589 -0.70920 -0.69672 -0.69209 -0.68092 -0.64973 -0.64596 -0.63789 -0.58811 -0.57115 -0.55545 -0.54474 -0.51978 -0.50343 -0.49216 -0.47178 -0.45232 -0.44771 -0.43434 -0.42050 -0.41916 -0.41194 -0.40742 -0.40336 -0.39265 -0.39141 -0.38365 -0.37686 -0.36915 -0.36554 -0.36213 -0.35654 -0.35116 -0.34085 -0.33448 -0.33017 -0.32449 -0.32168 -0.31617 -0.30790 -0.30479 -0.30338 -0.29762 -0.29365 -0.29076 -0.28266 -0.24390 -0.24181 -0.22763 -0.21282 -0.19544 -0.17929 -0.15416 -0.07849 -0.05555 -0.01848 0.00486 0.05308 0.07337 0.08179 0.08601 0.08974 0.10036 0.10130 0.10311 0.10647 0.11224 0.11721 0.12294 0.13085 0.13520 0.13910 0.14067 0.14639 0.14725 0.15491 0.15708 0.15966 0.16636 0.16847 0.17134 0.17760 0.17964 0.18298 0.18990 0.19268 0.19686 0.20065 0.20445 0.21271 0.21576 0.21884 0.22178 0.22858 0.23413 0.23562 0.24477 0.25041 0.25258 0.26309 0.26776 0.27584 0.27961 0.28595 0.29006 0.29050 0.29767 0.29933 0.30597 0.31793 0.32073 0.32694 0.33428 0.34184 0.34693 0.34910 0.35947 0.36516 0.37247 0.37559 0.38077 0.38952 0.39376 0.40080 0.40468 0.40842 0.41343 0.42168 0.43568 0.43796 0.44875 0.45537 0.45619 0.45823 0.46818 0.47185 0.47977 0.48830 0.50016 0.50707 0.51593 0.51954 0.54426 0.56925 0.59827 0.60588 0.62269 0.62573 0.64574 0.66618 0.67674 0.68660 0.69347 0.70871 0.70977 0.72683 0.75712 0.78082 0.78847 0.82098 0.82432 0.84064 0.84303 0.84853 0.88010 0.88298 0.89098 0.90430 0.91474 0.92695 0.93173 0.95455 0.96900 0.97507 0.97931 0.99682 1.00034 1.00956 1.03426 1.03776 1.05300 1.05765 1.06604 1.06817 1.07472 1.09376 1.10193 1.10575 1.11157 1.12336 1.13443 1.14416 1.15442 1.19017 1.20290 1.21230 1.24003 1.25425 1.26326 1.27076 1.30613 1.31108 1.33479 1.36155 1.44207 1.46892 1.51282 1.53983 1.54157 1.68569 1.75276 22.28406 22.48825 22.50462 22.51274 22.52004 22.54914 22.56885 22.58193 22.59402 22.63520 22.65705 22.66534 22.67817 22.69469 22.78093 31.37038 31.51128 31.54134 31.57906 41.51554 41.57351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.283307 -0.247478 -0.083042 -0.044581 -0.019834 -0.167236 -0.383150 -0.375090 -0.324146 -0.323347 -0.672641 -0.700940 -0.597195 0.106891 0.187829 -0.362745 -0.326221 -0.210693 -0.248247 0.169737 -0.501774 0.199623 0.247706 0.272843 0.214589 0.203096 0.183690 0.203047 0.182830 0.206672 0.225543 0.210840 0.254053 0.220370 0.202011 0.236012 0.256935 0.223630 0.239864 0.260197 0.228320 0.230086 0.229685 0.236444 0.239125 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 N N N N C C C C C C C C C C C C C C C -0.283307 -0.247478 -0.083042 -0.044581 -0.019834 -0.167236 0.064179 0.112342 0.062639 0.062530 -0.029586 -0.024506 0.119381 0.106891 0.187829 -0.122881 -0.066024 0.017627 -0.018161 0.169737 0.203480 0.00000 5.85743724e-01 -6.10513797e-01 -7.16979758e-01 2.88747211e+02 -3.20131905e+01 2.46722204e+02 -2.60716955e+00 -5.14165783e+00 1.29454825e+02 -7.3741 -0.0006 0.0008 0.0010 1.8246 9.2975 17.2231 20.4069 28.9140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0545 19.7017 28.8425 40.9153 47.7196 67.1314 67.3664 89.1120 97.9674 104.4471 112.5531 118.7841 132.4827 144.3745 157.2099 201.7306 224.8959 244.5576 246.2590 271.1417 286.9571 301.1470 302.9282 312.4914 333.0220 364.5339 392.1137 414.6139 427.1912 451.6106 467.6333 482.7923 508.4373 552.8595 581.8007 636.3656 650.6790 685.2660 744.0452 753.7197 759.4912 766.5858 773.1494 797.1396 803.4669 830.2773 878.2454 898.5055 917.0378 922.3235 962.2146 985.2238 986.8937 1022.3126 1032.2352 1034.4425 1039.4364 1052.7580 1075.4713 1081.1343 1089.0217 1110.8276 1111.6833 1115.7744 1118.1634 1138.7798 1144.1344 1169.8597 1200.8106 1212.6301 1223.4066 1239.3444 1265.4948 1273.3479 1280.7686 1285.5556 1304.0803 1320.0021 1341.4696 1351.8407 1361.8618 1367.9767 1378.6310 1384.3769 1387.1224 1394.1970 1419.2187 1423.6296 1427.4678 1443.5050 1450.1219 1463.4952 1464.0308 1465.3925 1466.0012 1466.9077 1471.7353 1477.9556 1485.4109 1485.6513 1491.1078 1499.5006 1562.9084 1601.1587 1621.8665 2840.7760 2850.2936 2957.2634 2971.9004 2976.7353 2984.0997 2998.5796 3014.2552 3020.2277 3026.4420 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