Gaussian 09 GINC-KIMIK2030 CBGUSER 000201578 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:12,15,8,13,14,6,7,10,11,3,4,9,2,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3/rA:36NCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s9;s1;s10;s11;s13s14;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30056.inp" -scrdir="/scratch/" chk=000201578.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 000201578 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 5 12 28 3 4 5 16 6 17 18 7 19 20 9 21 8 22 23 8 24 25 26 27 10 11 13 29 14 30 31 32 33 15 34 15 35 36 1.4958 1.4898 1.0259 1.5425 1.5419 1.5583 1.1159 1.5349 1.1059 1.1066 1.534 1.1079 1.1057 1.5233 1.1233 1.5351 1.1058 1.1068 1.5351 1.1066 1.1057 1.1053 1.1067 1.4024 1.4029 1.3979 1.0885 1.3972 1.0884 1.1021 1.1019 1.1011 1.3981 1.0887 1.3987 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 3 3 3 4 4 5 2 2 2 6 6 17 2 2 2 7 7 19 1 1 1 2 2 9 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 5 5 10 9 9 13 9 9 14 1 1 1 31 31 32 10 10 15 11 11 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 28 28 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 2 9 21 9 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 11 11 13 29 29 14 30 30 31 32 33 32 33 33 15 34 34 15 35 35 14 36 36 112.5005 109.8965 109.1502 110.0499 110.3441 108.5341 110.4031 108.4944 108.9633 110.9717 109.9671 110.2509 109.7817 109.6713 106.0807 111.1001 109.8151 110.0056 110.169 110.0058 105.6028 108.7226 112.3705 107.0015 111.3423 107.9439 109.2741 111.4189 109.7509 109.7701 109.9514 109.7394 106.0686 111.3125 109.8377 109.762 109.7996 109.9613 106.0307 111.0685 110.0214 109.7179 110.0564 109.6842 106.1733 119.6579 120.9828 119.3529 120.2779 120.0755 119.6465 120.259 120.0908 119.6484 109.5057 108.5568 114.8242 107.124 108.0634 108.4975 120.1783 119.856 119.9657 120.202 119.8667 119.9312 119.7298 120.1485 120.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 12 28 28 28 5 5 5 28 28 28 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 2 2 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 11 11 5 5 10 10 9 9 29 29 9 9 30 30 10 10 34 34 11 11 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 9 21 2 9 21 31 32 33 31 32 33 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 9 21 1 9 21 1 9 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 29 13 29 14 30 14 30 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 36 172.226 -64.0609 55.8799 -65.935 57.7781 177.7189 -63.0961 -179.7381 58.6595 174.6422 58.0002 -63.6021 56.7629 -64.8976 178.4763 178.8445 57.1839 -59.4422 -61.8248 176.5146 59.8885 -56.8654 -178.9969 65.1899 -178.9119 58.9566 -56.8566 61.7467 -60.3848 -176.198 178.4402 54.1161 -65.8207 -59.6867 175.9891 56.0523 59.3701 -64.954 175.1092 -56.2839 -178.3095 65.4867 65.4852 -56.5404 -172.7442 -178.3357 59.6387 -56.565 56.3486 -65.4734 178.3232 178.2743 56.4523 -59.7512 -65.7065 172.4715 56.268 116.8827 -62.1833 -120.8765 60.0574 -1.7301 179.2039 55.101 177.2098 -66.3332 177.0106 -60.8806 55.5764 -66.6875 55.4213 171.8783 -55.068 -177.1565 66.3859 66.7761 -55.3123 -171.7699 -176.9271 60.9845 -55.4731 -179.0466 1.0639 0.0347 -179.8547 178.9931 -1.4961 -0.0757 179.435 0.0583 -179.9371 179.9482 -0.0471 0.0239 179.9204 -179.489 0.4075 -0.1103 179.97 179.885 -0.0347 0.0694 179.9891 -179.8272 0.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 8232 LenP2D= 27410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.87D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00382 0.00453 0.00463 0.00489 0.00508 0.00590 0.01355 0.01472 0.01802 0.01861 0.01972 0.02086 0.02091 0.02105 0.02111 0.02113 0.02116 0.02117 0.03519 0.03631 0.03836 0.04124 0.04380 0.04594 0.04768 0.04804 0.04869 0.05423 0.05484 0.05568 0.06022 0.06513 0.06679 0.06772 0.07420 0.08025 0.08103 0.08127 0.08154 0.08193 0.08380 0.08870 0.11810 0.12033 0.12118 0.14562 0.15324 0.15906 0.15985 0.15991 0.16000 0.16002 0.16005 0.16015 0.16100 0.16947 0.18073 0.21187 0.21444 0.21997 0.22005 0.22885 0.23591 0.24541 0.26969 0.27432 0.27760 0.28251 0.28578 0.28821 0.29519 0.30026 0.31568 0.32051 0.32449 0.32838 0.32943 0.32956 0.32991 0.33040 0.33054 0.33071 0.33081 0.33116 0.33379 0.33476 0.33552 0.33632 0.34342 0.34944 0.34970 0.34992 0.35061 0.35407 0.41632 0.41726 0.43291 0.45268 0.45711 0.45962 0.49979 RFO step: Lambda=-7.74901326D-08. 1 2 0.00090068 0.00000045 0.00000038 0.00000029 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81831 2.79117 1.94740 2.93125 2.93010 2.94452 2.10712 2.92508 2.10038 2.09011 2.92195 2.08700 2.10063 2.90942 2.09938 2.92378 2.09326 2.09832 2.92356 2.09869 2.09328 2.09339 2.09778 2.67777 2.68545 2.67391 2.07445 2.66685 2.07493 2.09014 2.08781 2.10690 2.66997 2.07154 2.67615 2.07174 2.07084 2.01899 1.93045 1.95090 1.91817 1.95922 1.87770 1.93939 1.87907 1.88720 1.94828 1.89756 1.92848 1.90603 1.91886 1.86237 1.95117 1.91060 1.89295 1.94220 1.90414 1.85989 1.91382 1.95643 1.85384 1.98086 1.87129 1.88085 1.94950 1.91815 1.90334 1.92505 1.90366 1.86187 1.94350 1.90746 1.91961 1.90464 1.92514 1.86154 1.93622 1.92486 1.90422 1.92843 1.90321 1.86525 2.10918 2.10954 2.06285 2.11399 2.08021 2.08897 2.11187 2.08917 2.08212 1.90381 1.90679 2.00494 1.87643 1.87802 1.88970 2.09552 2.09310 2.09456 2.09763 2.09333 2.09222 2.08450 2.09995 2.09874 2.92845 -1.13810 0.91184 -1.11440 1.10223 -3.13102 -1.07912 -3.12571 1.03046 2.97386 0.92727 -1.19974 0.97067 -1.13305 3.11178 3.13851 1.03478 -1.00357 -1.07054 3.10892 1.07057 -0.97814 -3.13840 1.12199 3.12575 0.96550 -1.05730 1.06221 -1.09804 -3.12084 3.11628 0.91347 -1.16141 -1.01089 3.06948 0.99460 1.04773 -1.15508 3.05323 -0.97061 -3.11317 1.13476 1.12815 -1.01440 -3.04966 -3.11721 1.02342 -1.01183 0.98024 -1.12528 3.11983 3.12260 1.01709 -1.02100 -1.11334 3.06432 1.02624 1.87521 -1.20414 -2.22790 0.97594 -0.15852 3.04532 0.95174 3.09420 -1.14529 3.09035 -1.05038 0.99332 -1.15345 0.98901 3.03271 -0.95410 -3.09449 1.14353 1.15307 -0.98732 -3.03248 -3.09050 1.05230 -0.99287 -3.08462 0.06008 -0.00364 3.14106 3.08673 -0.06164 0.00577 3.14058 0.00010 3.14103 3.13856 -0.00368 -0.00435 3.13528 -3.13919 0.00044 0.00144 -3.14091 -3.13950 0.00134 0.00067 -3.14018 -3.13897 0.00337 0.00010 0.00006 0.00003 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00032 0.00017 0.00001 0.00002 -0.00016 0.00007 0.00008 0.00006 -0.00004 0.00005 -0.00009 0.00009 -0.00025 0.00000 0.00008 -0.00004 0.00002 0.00006 0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00005 -0.00008 0.00006 -0.00002 0.00006 -0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00042 -0.00033 -0.00027 0.00000 0.00006 -0.00009 0.00001 0.00013 -0.00010 -0.00010 -0.00004 0.00004 -0.00006 0.00003 0.00014 -0.00003 -0.00001 -0.00017 0.00017 -0.00019 0.00023 -0.00018 0.00013 -0.00009 -0.00006 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0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00004 0.00006 -0.00005 -0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00021 -0.00007 -0.00022 -0.00017 -0.00003 -0.00017 0.00022 0.00024 0.00023 0.00024 0.00025 0.00025 -0.00006 -0.00012 -0.00014 -0.00010 -0.00016 -0.00018 0.00009 0.00002 0.00000 -0.00001 0.00008 0.00002 -0.00008 0.00001 -0.00004 -0.00010 -0.00002 -0.00007 -0.00015 -0.00015 -0.00018 -0.00017 -0.00017 -0.00020 -0.00027 -0.00026 -0.00030 -0.00002 0.00006 0.00002 0.00008 0.00015 0.00012 0.00003 0.00010 0.00007 0.00013 0.00007 0.00004 0.00000 -0.00005 -0.00009 0.00008 0.00002 -0.00001 -0.00010 0.00003 -0.00004 0.00009 0.00004 0.00017 0.00012 0.00004 0.00006 0.00006 -0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00016 -0.00006 -0.00010 -0.00010 0.00000 -0.00003 -0.00008 0.00002 -0.00002 0.00009 0.00011 -0.00004 -0.00001 -0.00006 -0.00011 0.00007 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00006 0.00000 0.00006 0.00054 0.00040 0.00016 0.00003 0.00006 -0.00018 0.00005 0.00007 0.00003 -0.00003 0.00001 -0.00007 0.00005 -0.00037 0.00000 0.00006 -0.00004 0.00001 0.00008 0.00001 -0.00005 -0.00005 0.00001 0.00000 0.00006 -0.00008 0.00004 -0.00006 0.00004 -0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00032 -0.00042 -0.00024 -0.00004 0.00016 -0.00010 -0.00006 0.00003 0.00000 -0.00009 0.00002 0.00004 -0.00005 -0.00004 0.00013 -0.00002 -0.00010 -0.00014 0.00014 -0.00018 0.00030 -0.00017 0.00003 -0.00013 0.00009 0.00015 0.00003 -0.00004 -0.00004 -0.00004 0.00001 -0.00005 0.00017 -0.00019 0.00005 -0.00002 -0.00003 0.00004 0.00016 -0.00011 -0.00005 -0.00002 0.00003 -0.00002 0.00018 0.00022 -0.00007 -0.00013 0.00008 -0.00009 0.00001 0.00009 0.00000 -0.00009 -0.00019 -0.00011 -0.00004 0.00019 0.00007 0.00011 0.00002 -0.00005 0.00002 -0.00001 -0.00006 0.00007 -0.00004 -0.00001 0.00005 0.00029 0.00030 0.00027 -0.00070 -0.00069 -0.00072 0.00051 0.00045 0.00043 0.00160 0.00155 0.00153 0.00002 0.00012 -0.00007 0.00003 0.00013 -0.00006 0.00006 0.00017 -0.00003 -0.00018 -0.00028 -0.00051 -0.00032 -0.00042 -0.00065 -0.00031 -0.00041 -0.00064 -0.00065 -0.00062 -0.00081 -0.00062 -0.00060 -0.00078 -0.00062 -0.00059 -0.00078 -0.00013 -0.00008 -0.00024 -0.00019 -0.00014 -0.00030 -0.00009 -0.00004 -0.00020 0.00032 0.00045 0.00024 0.00028 0.00041 0.00020 0.00062 0.00075 0.00054 0.00154 0.00133 0.00141 0.00120 0.00166 0.00145 0.00033 0.00026 0.00044 0.00026 0.00019 0.00037 0.00044 0.00037 0.00055 -0.00038 -0.00026 -0.00048 -0.00046 -0.00034 -0.00056 -0.00025 -0.00013 -0.00036 -0.00021 -0.00023 0.00000 -0.00003 0.00023 0.00031 0.00001 0.00009 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00008 -0.00008 0.00003 -0.00001 0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00002 2.81885 2.79157 1.94755 2.93129 2.93016 2.94434 2.10717 2.92516 2.10042 2.09008 2.92197 2.08693 2.10069 2.90905 2.09938 2.92384 2.09322 2.09832 2.92364 2.09871 2.09323 2.09334 2.09779 2.67776 2.68551 2.67382 2.07449 2.66680 2.07498 2.09008 2.08777 2.10687 2.66998 2.07153 2.67616 2.07173 2.07084 2.01867 1.93003 1.95067 1.91813 1.95938 1.87760 1.93933 1.87910 1.88720 1.94820 1.89759 1.92851 1.90597 1.91882 1.86250 1.95115 1.91050 1.89281 1.94234 1.90396 1.86019 1.91365 1.95646 1.85371 1.98094 1.87143 1.88088 1.94946 1.91811 1.90330 1.92506 1.90362 1.86204 1.94332 1.90750 1.91959 1.90461 1.92518 1.86171 1.93611 1.92481 1.90420 1.92846 1.90319 1.86543 2.10940 2.10947 2.06271 2.11407 2.08013 2.08898 2.11196 2.08918 2.08203 1.90363 1.90668 2.00490 1.87661 1.87809 1.88981 2.09555 2.09305 2.09459 2.09762 2.09328 2.09229 2.08445 2.09994 2.09879 2.92875 -1.13780 0.91211 -1.11511 1.10153 -3.13174 -1.07861 -3.12526 1.03089 2.97547 0.92882 -1.19821 0.97069 -1.13293 3.11171 3.13854 1.03492 -1.00363 -1.07047 3.10909 1.07055 -0.97832 -3.13867 1.12148 3.12543 0.96508 -1.05795 1.06190 -1.09845 -3.12148 3.11563 0.91285 -1.16221 -1.01152 3.06888 0.99382 1.04711 -1.15567 3.05245 -0.97074 -3.11325 1.13452 1.12796 -1.01454 -3.04996 -3.11730 1.02338 -1.01203 0.98056 -1.12483 3.12006 3.12288 1.01749 -1.02080 -1.11272 3.06508 1.02678 1.87675 -1.20281 -2.22649 0.97714 -0.15686 3.04677 0.95208 3.09446 -1.14485 3.09061 -1.05019 0.99369 -1.15301 0.98938 3.03326 -0.95447 -3.09474 1.14305 1.15261 -0.98765 -3.03305 -3.09076 1.05216 -0.99323 -3.08482 0.05985 -0.00364 3.14103 3.08696 -0.06134 0.00578 3.14067 0.00008 3.14099 3.13857 -0.00370 -0.00436 3.13528 -3.13928 0.00036 0.00146 -3.14092 -3.13945 0.00136 0.00066 -3.14015 -3.13899 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.003894 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055461e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 5 12 28 3 4 5 16 6 17 18 7 19 20 9 21 8 22 23 8 24 25 26 27 10 11 13 29 14 30 31 32 33 15 34 15 35 36 1.4914 1.477 1.0305 1.5512 1.5505 1.5582 1.115 1.5479 1.1115 1.106 1.5462 1.1044 1.1116 1.5396 1.1109 1.5472 1.1077 1.1104 1.5471 1.1106 1.1077 1.1078 1.1101 1.417 1.4211 1.415 1.0977 1.4112 1.098 1.1061 1.1048 1.1149 1.4129 1.0962 1.4162 1.0963 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 12 3 3 3 4 4 5 2 2 2 6 6 17 2 2 2 7 7 19 1 1 1 2 2 9 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 5 5 10 9 9 13 9 9 14 1 1 1 31 31 32 10 10 15 11 11 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 28 28 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 2 9 21 9 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 11 11 13 29 29 14 30 30 31 32 33 32 33 33 15 34 34 15 35 35 14 36 36 115.6796 110.6067 111.7786 109.9032 112.255 107.5846 111.119 107.6629 108.1284 111.6285 108.7223 110.4935 109.2073 109.9425 106.7062 111.7939 109.4691 108.4581 111.2797 109.0989 106.5637 109.6537 112.0953 106.2173 113.4948 107.2168 107.765 111.6981 109.9018 109.0534 110.2971 109.0719 106.6776 111.3545 109.2894 109.9853 109.128 110.3023 106.6586 110.9375 110.2865 109.1037 110.491 109.0461 106.8711 120.8469 120.8679 118.1924 121.1228 119.1875 119.6894 121.0012 119.7007 119.2969 109.0805 109.2511 114.8743 107.5114 107.6029 108.272 120.0646 119.9257 120.0096 120.1854 119.9391 119.8754 119.4329 120.3182 120.249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 12 28 28 28 5 5 5 28 28 28 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 2 2 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 11 11 5 5 10 10 9 9 29 29 9 9 30 30 10 10 34 34 11 11 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 9 21 2 9 21 31 32 33 31 32 33 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 9 21 1 9 21 1 9 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 29 13 29 14 30 14 30 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 167.788 -65.2084 52.2445 -63.8506 63.153 -179.3942 -61.8289 -179.09 59.0411 170.3899 53.1288 -68.7401 55.6154 -64.9192 178.2919 179.8232 59.2887 -57.5002 -61.3372 178.1282 61.3393 -56.0433 -179.8169 64.2854 179.0924 55.3188 -60.5788 60.8603 -62.9133 -178.811 178.55 52.3381 -66.5437 -57.9199 175.8682 56.9865 60.0307 -66.1812 174.937 -55.6121 -178.3713 65.0172 64.6383 -58.1209 -174.7324 -178.6031 58.6377 -57.9738 56.1635 -64.4736 178.753 178.9119 58.2747 -58.4987 -63.79 175.5729 58.7995 107.4416 -68.9919 -127.6492 55.9173 -9.0826 174.4839 54.5309 177.2843 -65.6203 177.0643 -60.1823 56.9131 -66.0877 56.6658 173.7612 -54.6659 -177.3009 65.5196 66.066 -56.5691 -173.7486 -177.0727 60.2922 -56.8873 -176.7355 3.4426 -0.2087 179.9693 176.8564 -3.5319 0.3304 179.9421 0.0054 179.9679 179.8265 -0.211 -0.2493 179.6385 -179.8625 0.0252 0.0822 -179.9607 -179.8802 0.0769 0.0382 -179.9189 -179.8496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:12,15,8,13,14,6,7,10,11,3,4,9,2,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3/rA:36NCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s9;s1;s10;s11;s13s14;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482435 0.000000 3.850289 1.542535 0.000000 2.943573 1.541850 2.527351 0.000000 1.495847 1.558350 2.545441 2.545792 0.000000 5.018123 2.535739 1.534866 2.956902 3.913107 0.000000 4.360386 2.536408 2.959822 1.533993 3.913695 2.531281 0.000000 5.263915 2.973414 2.536364 2.534076 4.407636 1.535081 1.535131 0.000000 2.508517 2.544986 2.952403 3.900824 1.523347 4.391994 5.079426 5.298641 0.000000 3.562010 3.627707 3.624144 4.877831 2.530080 5.120283 6.073987 6.079338 1.402350 0.000000 3.119396 3.117980 3.546168 4.574134 2.547349 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15946 0.83084 0.84136 0.79011 1.13285 0.94688 0.93449 0.36877 0.18530 0.09968 1.17434 0.81404 0.72311 0.57289 0.85882 0.86799 0.88464 0.01872 0.00698 0.10494 1.17427 0.81417 0.72100 0.63969 0.89872 0.87040 0.89906 0.13009 0.11531 0.18518 1.17427 0.81417 0.72163 0.62672 0.85493 0.91447 0.89742 0.05635 0.18842 0.18893 1.17438 0.81389 0.72248 0.68918 0.88267 0.79210 0.91124 0.07806 0.02660 0.28595 1.17428 0.81422 0.72281 0.62231 0.86129 0.90042 0.90100 0.05965 0.16701 0.19417 1.17428 0.81423 0.72241 0.62240 0.89210 0.87015 0.90084 0.14660 0.08156 0.19441 1.17429 0.81427 0.72423 0.61163 0.88577 0.86821 0.90763 0.13115 0.07678 0.19281 1.17438 0.81385 0.75609 0.38676 0.87515 0.79943 0.92018 -0.05866 0.10338 -0.32952 1.17436 0.81401 0.75275 0.53623 0.88274 0.81245 0.93688 0.14110 0.19628 0.21514 1.17433 0.81399 0.74965 0.53253 0.88872 0.81714 0.93295 0.13246 0.22163 0.14327 1.17427 0.81438 0.73360 0.68937 0.87787 0.90175 0.90368 0.17093 0.18491 0.20167 1.17439 0.81411 0.75545 0.51286 0.88258 0.80499 0.93335 0.10318 0.19851 0.05079 1.17438 0.81409 0.75442 0.52317 0.87778 0.80389 0.94070 0.07081 0.17055 0.12539 1.17438 0.81414 0.75434 0.52509 0.89242 0.81388 0.91711 0.16974 0.21157 -0.02165 0.51574 0.28338 0.51490 0.29225 0.51539 0.25901 0.51137 0.25277 0.51555 0.29653 0.51190 0.26807 0.51636 0.28729 0.51498 0.29150 0.51534 0.29141 0.51641 0.28630 0.51695 0.28608 0.51486 0.29433 0.51108 0.24091 0.52055 0.23966 0.52112 0.24862 0.51466 0.26140 0.51452 0.26246 0.51561 0.26662 0.51999 0.25280 0.52002 0.25302 0.51970 0.24918 -0.9902 0.2721 -0.2631 1.0601 -91.9043 -94.9162 -85.5752 -0.1355 0.3629 1.4628 -1.1058 -4.1177 5.2234 -0.1355 0.3629 1.4628 -40.6877 0.0080 -0.9639 -20.3917 20.6300 -1.1097 -16.9791 0.3938 -1.6969 -0.0880 -3447.3187 -1257.6834 -437.5758 -93.9962 76.9108 39.7026 87.5224 70.3510 77.8134 -775.5654 -629.4035 -282.3528 24.6918 18.1398 -11.7439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:12,15,8,13,14,6,7,10,11,3,4,9,2,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3/rA:36NCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s9;s1;s10;s11;s13s14;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.493053 0.000000 3.882373 1.551153 0.000000 2.960257 1.550541 2.539255 0.000000 1.491386 1.558175 2.581615 2.563806 0.000000 5.056455 2.563590 1.547888 2.974320 3.956527 0.000000 4.384227 2.564223 2.980923 1.546231 3.944858 2.549124 0.000000 5.304884 3.008199 2.561375 2.554690 4.458213 1.547200 1.547084 0.000000 2.514351 2.590566 3.031832 3.951699 1.539597 4.485589 5.153503 5.394085 0.000000 3.519956 3.739341 3.842666 4.983944 2.572067 5.360198 6.232253 6.301323 1.417013 0.000000 3.193108 3.150836 3.557932 4.624183 2.575824 4.748798 5.592890 5.832890 1.421081 2.435173 0.000000 1.477026 3.846445 5.083280 4.243645 2.512960 6.386355 5.736658 6.635615 3.092171 3.606720 3.883592 0.000000 4.714541 4.933031 4.867613 6.289754 3.878414 6.293370 7.451293 7.412420 2.466327 1.414971 2.820046 4.679099 0.000000 4.472172 4.497498 4.640773 6.003557 3.877239 5.775144 6.919215 7.012617 2.465143 2.817674 1.411237 4.894638 2.442995 0.000000 5.108046 5.245388 5.208508 6.725908 4.393627 6.478442 7.753600 7.729867 2.855229 2.449794 2.450882 5.237272 1.412886 1.416160 0.000000 2.720461 1.115039 2.166669 2.167176 2.180002 2.788823 2.787577 3.354683 2.872791 4.212987 2.910679 4.162014 5.231766 4.245911 5.249949 0.000000 4.181526 2.179046 1.111475 2.804551 2.806671 2.182507 3.383846 2.837914 3.325946 3.787024 4.180704 5.185541 4.887187 5.194805 5.501040 3.084415 0.000000 4.185152 2.197886 1.106041 3.507255 2.817953 2.187956 3.989507 3.517368 2.660873 3.365939 2.944481 5.282174 4.141294 3.800941 4.329601 2.514678 1.779181 0.000000 2.554438 2.182968 3.497863 1.104394 2.761381 3.987435 2.202271 3.521683 4.230249 5.322368 4.843725 3.770063 6.636392 6.253969 7.036649 2.509863 3.801912 4.350381 0.000000 3.322634 2.175146 2.795008 1.111606 2.790992 3.364810 2.179744 2.821307 4.202200 4.968406 5.141334 4.347985 6.338226 6.470986 6.989168 3.082528 2.600484 3.806755 1.776320 0.000000 2.093772 2.164912 2.845563 2.743527 1.110945 4.255603 4.189484 4.590761 2.155990 2.616128 3.460655 2.670748 4.029328 4.620852 4.852753 3.078920 2.618882 3.217351 3.030306 2.505831 0.000000 5.992465 3.521365 2.188676 3.978258 4.763650 1.107707 3.512455 2.193140 5.090405 5.762802 5.350519 7.251700 6.562919 6.198321 6.762019 3.800046 2.505739 2.517695 5.032357 4.186348 4.946751 0.000000 5.216986 2.839586 2.179694 3.392523 4.274140 1.110380 2.832947 2.179331 4.671966 5.708438 4.607189 6.621567 6.528611 5.583483 6.478013 2.606987 3.094747 2.501675 4.234679 4.056096 4.815521 1.779306 0.000000 4.536020 2.839871 3.396588 2.181455 4.262344 2.833660 1.110580 2.180108 5.343521 6.568860 5.508835 5.966719 7.697776 6.808309 7.805877 2.605178 4.070587 4.230099 2.525372 3.095427 4.754106 3.845305 2.665403 0.000000 5.005856 3.522183 3.985912 2.188301 4.747109 3.512536 1.107718 2.193114 6.076223 7.106027 6.599505 6.254620 8.383605 7.953057 8.760998 3.798453 4.208730 5.036655 2.536093 2.508302 4.849367 4.358595 3.844494 1.779256 0.000000 6.294604 4.010187 3.521551 3.517886 5.509550 2.193055 2.195565 1.107773 6.394830 7.331771 6.703146 7.662337 8.385653 7.835550 8.614749 4.170559 3.849814 4.357632 4.370695 3.836797 5.692526 2.539122 2.499087 2.502487 2.542905 0.000000 5.588982 3.425339 2.843862 2.834646 4.661876 2.179535 2.178685 1.110097 5.645097 6.355356 6.307713 6.783239 7.515819 7.470877 8.017292 4.050454 2.669245 3.844418 3.840517 2.647631 4.525326 2.501151 3.091642 3.091711 2.500069 1.781365 0.000000 1.030517 2.737090 4.165330 3.332612 2.089982 5.193782 4.547725 5.528987 2.764598 3.960447 2.954683 2.091180 4.975106 4.213305 5.083284 2.526145 4.695398 4.357776 2.853429 3.958640 2.968255 6.173493 5.132423 4.444658 5.229793 6.427849 5.995938 0.000000 3.708616 3.983743 4.054351 4.980510 2.766585 5.589619 6.297176 6.351336 2.174890 1.097749 3.431005 3.615372 2.178503 3.915417 3.441966 4.686606 3.704256 3.797026 5.335186 4.723986 2.346799 5.956903 6.119704 6.799908 7.061612 7.423098 6.221017 4.383062 0.000000 3.145256 2.947113 3.565952 4.325387 2.780315 4.501422 5.122920 5.501387 2.184334 3.434038 1.098008 4.101334 3.917997 2.171108 3.440708 2.337082 4.399474 3.113735 4.456652 5.050377 3.834958 5.229489 4.150656 4.845261 6.129793 6.279666 6.139414 2.618276 4.343380 0.000000 2.114957 4.111136 5.212887 4.296262 2.783374 6.541605 5.834611 6.665517 3.521521 3.757114 4.584580 1.106055 4.930218 5.586626 5.737815 4.674133 5.082543 5.519001 3.902425 4.115569 2.475278 7.345795 6.947947 6.254414 6.245035 7.727247 6.632206 2.985546 3.432605 4.914361 0.000000 2.116202 4.599116 5.964839 4.797791 3.447612 7.160270 6.215847 7.289026 4.073680 4.658296 4.658405 1.104823 5.639821 5.638539 6.076213 4.764132 6.136909 6.214014 4.100636 4.983948 3.676782 8.093125 7.312744 6.344962 6.625620 8.263372 7.493145 2.398013 4.701494 4.708021 1.783080 0.000000 2.193177 4.330131 5.388414 5.027097 2.854961 6.790456 6.504625 7.256841 2.840343 3.087476 3.519943 1.114925 3.915291 4.264758 4.439125 4.582589 5.502234 5.362755 4.690614 5.144609 3.069250 7.573336 6.987300 6.696236 7.131477 8.295885 7.419572 2.580330 3.237513 3.951565 1.792283 1.798915 0.000000 5.581370 5.847654 5.679157 7.132145 4.750500 7.106948 8.317924 8.205453 3.455152 2.179780 3.916238 5.364943 1.096210 3.438579 2.178805 6.244007 5.534918 4.973001 7.501673 7.052971 4.705049 7.277744 7.431206 8.645524 9.214367 9.189286 8.198927 5.936067 2.505563 5.014202 5.460275 6.322233 4.552375 0.000000 5.218097 5.187034 5.330728 6.681106 4.751154 6.275216 7.457148 7.554948 3.455213 3.913980 2.176653 5.700822 3.437251 1.096318 2.180397 4.730971 6.012796 4.462545 6.895337 7.266303 5.591429 6.683768 5.903602 7.198277 8.510215 8.280842 8.126003 4.777226 5.011724 2.495693 6.491787 6.324717 5.084205 4.346089 0.000000 6.165279 6.310688 6.191768 7.805997 5.489350 7.394467 8.793293 8.708529 3.951071 3.444803 3.444449 6.214566 2.181808 2.184018 1.095843 6.268740 6.477482 5.248580 8.122658 8.071445 5.927515 7.592783 7.349366 8.813621 9.816693 9.556254 9.002234 6.095286 4.348930 4.344629 6.718250 7.003992 5.339236 2.514335 2.514298 0.000000 0.9525068 0.3647073 0.2985470 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 8778 NPrTT= 43743 LenC2= 8195 LenP2D= 27244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.72D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.670861948454 -599.771527968799 -0.100666020345 -599.987965674768 -0.216437705969 -599.989925998949 -0.001960324181 -599.992793212230 -0.002867213281 -599.992961176279 -0.000167964050 -599.992982877312 -0.000021701033 -599.992985735688 -0.000002858376 -599.993017911941 -0.000032176253 -599.993018126345 -0.000000214404 -599.993018128399 -0.000000002054 -599.993018163612 -0.000000035213 -599.993018166774 -0.000000003162 -599.993018166886 -0.000000000112 -599.993018166904 -0.000000000019 -599.993018167 15 5.971266529235e+02 -3.409152202381e+03 1.203801335759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89582111e-01 1.07048127e-01 -1.03504329e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007256582 -0.001594311 0.012924490 -0.003257446 -0.002481248 0.010228514 -0.003998004 0.003848056 -0.006084454 0.000283700 -0.008637843 -0.006431991 0.007890671 -0.004019172 -0.005384039 0.001102314 0.007468700 0.001584188 0.006416778 -0.003043152 0.001997479 0.006112660 0.002888158 -0.002500640 0.009490437 -0.005401648 0.010166305 -0.000505068 -0.000032778 0.003165611 0.001322674 -0.001606349 -0.004203522 0.008960472 -0.005442490 -0.002734579 -0.006025263 0.004490375 0.008053166 -0.001772872 0.000038078 -0.010392710 -0.008918071 0.005637560 -0.000891821 -0.000095659 0.000189296 0.001851144 0.001252833 -0.001485902 0.003000673 0.000177504 -0.000040047 -0.000063752 -0.001548080 0.001678485 0.000602153 -0.000426679 0.002550241 0.003041056 -0.001346827 -0.000167481 -0.008513755 0.000236215 0.001776522 0.000285525 -0.000388537 -0.001445011 -0.001935458 -0.001287882 0.000644127 -0.002178290 0.001537022 -0.000898081 0.000315863 0.001696825 0.001026282 -0.000872308 -0.000953030 -0.000523572 0.002196231 0.001425994 0.000527122 -0.006161232 0.002747673 -0.001329324 0.004860337 0.003098382 -0.002509195 -0.004732150 0.001150196 0.000981061 0.001742669 -0.000824802 -0.002155790 -0.000470328 -0.006764967 0.003280653 -0.000401215 -0.003042391 0.002111890 0.003749177 -0.001793638 0.000827360 -0.004828523 -0.004696552 0.002849427 -0.000983819 0.012924490 0.004221898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -599.996831293277 -599.997042055998 -0.000210762721 -599.997041219751 0.000000836246 -599.997043179551 -0.000001959800 -599.997210806934 -0.000167627383 -599.997211091709 -0.000000284774 -599.997211005420 0.000000086289 -599.997211157199 -0.000000151779 -599.997211160212 -0.000000003012 -599.997211160381 -0.000000000169 -599.997211160388 -0.000000000007 -599.997211160400 -0.000000000013 -599.997211160 12 5.966672737555e+02 -3.387945085489e+03 1.193479992890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -13.975910 -9.923589 -9.906461 -9.904703 -9.904231 -9.903953 -9.903265 -9.901949 -9.900591 -9.891200 -9.880360 -9.878921 -9.878345 -9.877992 -9.872019 -0.819057 -0.769437 -0.740124 -0.691052 -0.671266 -0.660461 -0.652843 -0.610075 -0.570272 -0.543916 -0.534757 -0.527606 -0.506816 -0.483398 -0.459559 -0.425823 -0.410497 -0.407822 -0.395279 -0.388151 -0.379795 -0.374775 -0.369727 -0.367495 -0.356878 -0.337434 -0.328126 -0.318701 -0.317527 -0.313855 -0.305175 -0.296598 -0.295335 -0.284238 -0.277823 -0.261391 -0.248340 -0.243042 -0.224024 -0.218226 -0.162176 -0.037700 -0.033616 0.069326 0.092973 0.093605 0.095759 0.103589 0.111251 0.111724 0.120063 0.129140 0.131168 0.136205 0.137446 0.142088 0.153083 0.157136 0.165343 0.173493 0.176698 0.182678 0.192201 0.194126 0.197293 0.200003 0.201904 0.206432 0.211494 0.213529 0.222834 0.225132 0.229985 0.241038 0.250874 0.253771 0.262374 0.268061 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15.958203 15.958394 15.958660 15.958245 15.957448 15.957354 1.687184 1.523210 1.324217 1.523794 1.597705 1.511307 1.410040 1.498083 1.466483 1.415743 1.408323 1.427691 1.380235 1.090468 1.020799 1.125216 1.233938 1.209824 1.167061 1.273102 1.126409 1.064906 1.182639 1.117109 1.079222 1.129470 1.084524 1.209634 1.243896 1.171890 1.244025 1.321667 1.411631 1.124901 1.187167 1.071380 1.394955 1.346155 1.129906 1.235828 1.716184 1.373572 1.437906 1.166181 1.553883 1.164001 1.083533 1.237088 1.093930 1.031894 1.153612 1.164809 1.067766 1.075775 1.146006 1.176891 0.926750 1.154382 1.333746 1.079625 1.362513 1.381951 1.310886 1.308698 1.343397 1.173149 1.301846 1.409664 1.335146 1.149430 1.233453 1.382731 1.143940 1.222466 1.262932 1.265953 1.378148 1.335575 1.402070 1.421767 1.456046 1.603959 1.610694 1.444985 1.616465 1.631304 1.684431 1.429421 1.515138 1.756420 1.850754 1.683223 2.040530 1.640282 1.501886 1.688361 1.801578 1.696333 1.875991 1.794320 2.609886 2.236746 2.347900 1.863960 2.336916 2.037020 2.092628 1.851058 2.342609 2.242355 2.024847 2.268462 1.864201 2.186450 2.220085 2.186613 2.692740 2.376330 1.939807 2.234557 2.325900 1.824940 2.179371 2.273846 2.073051 2.290229 2.741514 2.741629 2.844046 3.021661 2.964083 2.912664 3.034756 3.083498 2.918935 3.054888 2.948042 2.881913 2.964055 3.033057 2.671619 2.795158 2.582231 2.726648 2.640055 2.793777 2.609946 2.681197 2.734477 2.601555 2.713925 2.679479 2.741854 2.710496 2.730713 2.694930 2.828025 2.819705 3.352712 3.013014 2.992391 3.351484 57.408277 57.418505 57.410794 57.405906 57.395538 57.413200 57.411486 57.397245 57.378209 57.385301 57.393858 57.390374 57.384480 57.382527 80.072620 5.966672737555D+02 PT2120.800S Fri Nov 3 19:56:50 2017 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.289743 -0.026468 -0.447892 -0.437307 -0.376546 -0.417170 -0.418981 -0.386771 0.558942 -0.461943 -0.406680 -0.652430 -0.230207 -0.255197 -0.251019 0.200884 0.192845 0.225608 0.235865 0.187913 0.220037 0.196354 0.193524 0.193248 0.197299 0.196974 0.190801 0.248011 0.239783 0.230256 0.223939 0.223020 0.217767 0.227211 0.226961 0.231112 0.00000 -9.90395 -9.90327 -9.90195 -9.90059 -9.89120 -9.88036 -9.87892 -9.87834 -9.87799 -9.87202 -0.81906 -0.76944 -0.74012 -0.69105 -0.67127 -0.66046 -0.65284 -0.61008 -0.57027 -0.54392 -0.53476 -0.52761 -0.50682 -0.48340 -0.45956 -0.42582 -0.41050 -0.40782 -0.39528 -0.38815 -0.37980 -0.37478 -0.36973 -0.36750 -0.35688 -0.33743 -0.32813 -0.31870 -0.31753 -0.31385 -0.30518 -0.29660 -0.29533 -0.28424 -0.27782 -0.26139 -0.24834 -0.24304 -0.22402 -0.21823 -0.16218 -0.03770 -0.03362 0.06933 0.09297 0.09361 0.09576 0.10359 0.11125 0.11172 0.12006 0.12914 0.13117 0.13620 0.13745 0.14209 0.15308 0.15714 0.16534 0.17349 0.17670 0.18268 0.19220 0.19413 0.19729 0.20000 0.20190 0.20643 0.21149 0.21353 0.22283 0.22513 0.22999 0.24104 0.25087 0.25377 0.26237 0.26806 0.28019 0.28847 0.29479 0.30741 0.30781 0.31167 0.31624 0.33329 0.33903 0.34633 0.34889 0.36039 0.37072 0.37842 0.38001 0.38451 0.38893 0.40003 0.41413 0.41746 0.42463 0.43009 0.44196 0.45885 0.46060 0.47095 0.47869 0.48958 0.48975 0.50593 0.52780 0.53655 0.54915 0.54987 0.57778 0.58830 0.60133 0.61531 0.62474 0.63854 0.66819 0.69858 0.71079 0.72696 0.74628 0.78006 0.79920 0.80611 0.86071 0.88084 0.90134 0.90665 0.92481 0.93122 0.95793 0.97775 0.98311 0.98868 1.02263 1.04813 1.05263 1.06277 1.06941 1.09414 1.11251 1.11802 1.12121 1.13377 1.14078 1.14511 1.17656 1.18932 1.20681 1.22104 1.24249 1.25158 1.27614 1.33771 1.35193 1.40417 1.46129 1.48620 1.51341 1.59581 22.33766 22.49854 22.55250 22.55986 22.56803 22.61371 22.62337 22.65547 22.68157 22.68410 22.69594 22.71728 22.72890 22.78452 31.52664 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 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 -13.97591 -9.92359 -9.90646 -9.90470 -9.90423 -9.90395 -9.90327 -9.90195 -9.90059 -9.89120 -9.88036 -9.87892 -9.87834 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15938 0.83097 0.83447 0.76752 1.15328 0.94181 0.93879 0.38913 0.17349 0.10989 1.17435 0.81404 0.72235 0.57703 0.85506 0.86500 0.88648 0.01580 0.00502 0.11026 1.17429 0.81418 0.72063 0.64736 0.89403 0.86657 0.89688 0.12621 0.11668 0.18368 1.17429 0.81418 0.72141 0.63423 0.85026 0.91517 0.89217 0.05494 0.19367 0.17900 1.17438 0.81390 0.72318 0.68405 0.87759 0.78878 0.92007 0.06922 0.02040 0.27500 1.17431 0.81423 0.72273 0.62849 0.85515 0.89810 0.89759 0.06140 0.16568 0.19119 1.17431 0.81424 0.72211 0.63021 0.88713 0.86609 0.89823 0.14199 0.08389 0.19193 1.17431 0.81428 0.72381 0.62026 0.88244 0.86164 0.90607 0.13247 0.07585 0.19140 1.17443 0.81390 0.75533 0.40874 0.87671 0.78433 0.91129 -0.07086 0.12024 -0.32059 1.17440 0.81404 0.75198 0.55569 0.88219 0.79906 0.93057 0.12717 0.21021 0.20813 1.17437 0.81401 0.74954 0.55164 0.88868 0.80131 0.92645 0.12921 0.22503 0.14343 1.17428 0.81441 0.73315 0.68998 0.88362 0.89468 0.89940 0.17863 0.17805 0.19493 1.17442 0.81414 0.75504 0.52402 0.88491 0.79013 0.92713 0.10408 0.20268 0.05068 1.17442 0.81412 0.75414 0.53288 0.87790 0.79177 0.93399 0.05279 0.19366 0.12108 1.17442 0.81417 0.75420 0.53782 0.89415 0.79933 0.90963 0.16146 0.22315 -0.02067 0.51619 0.29867 0.51260 0.30060 0.51511 0.26163 0.51208 0.25003 0.51318 0.30930 0.51624 0.26972 0.51515 0.28891 0.51354 0.29689 0.51365 0.29781 0.51520 0.28876 0.51552 0.28861 0.51348 0.29898 0.50659 0.24097 0.51650 0.25203 0.51698 0.25739 0.51326 0.26512 0.51297 0.26638 0.51080 0.27620 0.51635 0.26034 0.51647 0.26118 0.51602 0.25712 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298720 -0.025408 -0.440526 -0.429323 -0.346581 -0.408879 -0.410106 -0.382538 0.546477 -0.453422 -0.403661 -0.641133 -0.227236 -0.246752 -0.247661 0.185142 0.186804 0.223257 0.237890 0.177520 0.214038 0.195947 0.189576 0.188537 0.196045 0.195865 0.187535 0.252437 0.231470 0.225630 0.221618 0.220646 0.212992 0.223312 0.222350 0.226856 0.00000 -3.16110874e-01 1.48247982e-02 -1.14161230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8035 0.0377 -0.2902 0.8551 -91.6319 -94.5841 -85.8267 -0.2058 -0.1078 0.8183 -0.9510 -3.9032 4.8542 -0.2058 -0.1078 0.8183 -40.2153 -6.3130 -1.0522 -16.4086 21.2391 0.8971 -16.5725 0.0512 -2.8930 1.5105 -3589.0175 -1231.5769 -449.3156 -93.1526 79.6564 49.9891 104.3711 81.8796 91.9685 -806.6042 -657.6674 -283.9935 27.6308 26.4028 -10.2018 0 -599.9972112 4.363E-9 3.133E-5 -0.7070596,-2.9019196,3.6089791,-0.1530295,-0.0801573,0.6083687 C01 [X(C14H21N1)] -0.3161109 0.0148248 -0.1141612 @ 0.000048858 -0.000090257 -0.000023419 -0.000063326 -0.000027392 0.000037373 -0.000025028 0.000003651 0.000002428 0.000017596 -0.000062015 0.000006025 -0.000002444 0.000174156 -0.000036042 0.000011151 0.000027647 -0.000022041 0.000025162 -0.000045605 -0.000008197 0.000043480 0.000011385 0.000017722 0.000085754 -0.000059291 0.000081357 -0.000048837 0.000039513 -0.000047453 -0.000043320 0.000030121 -0.000004005 -0.000061599 -0.000048378 0.000050761 0.000025638 -0.000000756 -0.000004938 0.000026416 -0.000005214 -0.000007591 0.000000904 0.000014305 0.000000217 0.000003889 0.000002817 -0.000014844 0.000014343 -0.000004769 0.000007209 0.000015776 -0.000003767 -0.000006631 -0.000016451 0.000016521 -0.000005376 0.000002065 0.000026210 0.000013400 -0.000015660 -0.000008513 0.000005201 0.000006101 -0.000021450 0.000007465 0.000005906 -0.000023302 -0.000001126 -0.000008930 0.000000072 -0.000001427 -0.000017194 -0.000005646 0.000007793 -0.000013162 -0.000016858 0.000000198 -0.000010741 -0.000017323 0.000008821 -0.000017323 0.000018872 -0.000034174 0.000006775 0.000003721 0.000007562 0.000003412 -0.000001390 -0.000012442 -0.000010305 0.000019976 -0.000010289 -0.000008025 0.000016965 -0.000003327 -0.000007127 0.000007525 -0.000001254 0.000006986 0.000009426 -0.000002925 0.000012617 0.000006122 -0.000003588 0.000006643 0.000012919 -0.000002445 182.15649999999994 AuxInfo=1/0/N:12,15,8,13,14,6,7,10,11,3,4,9,2,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3/rA:36NCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s9;s1;s10;s11;s13s14;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000201578 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:12,15,8,13,14,6,7,10,11,3,4,9,2,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3/rA:36NCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s9;s1;s10;s11;s13s14;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27355.inp" -scrdir="/scratch/" chk=000201578-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 000201578 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000084 0.109558 0.028863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.848379e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.8006278609 192 444 192 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:12,15,8,13,14,6,7,10,11,3,4,9,2,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3/rA:36NCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s9;s1;s10;s11;s13s14;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.493053 0.000000 3.882373 1.551154 0.000000 2.960258 1.550541 2.539255 0.000000 1.491387 1.558174 2.581615 2.563805 0.000000 5.056455 2.563591 1.547888 2.974320 3.956527 0.000000 4.384227 2.564223 2.980923 1.546231 3.944857 2.549123 0.000000 5.304884 3.008199 2.561375 2.554690 4.458212 1.547199 1.547083 0.000000 2.514351 2.590566 3.031832 3.951699 1.539597 4.485589 5.153503 5.394085 0.000000 3.519956 3.739341 3.842666 4.983945 2.572068 5.360199 6.232253 6.301323 1.417013 0.000000 3.193108 3.150836 3.557932 4.624184 2.575824 4.748798 5.592890 5.832890 1.421081 2.435172 0.000000 1.477025 3.846444 5.083279 4.243645 2.512960 6.386354 5.736658 6.635614 3.092170 3.606720 3.883592 0.000000 4.714541 4.933031 4.867613 6.289754 3.878415 6.293370 7.451293 7.412420 2.466328 1.414971 2.820046 4.679100 0.000000 4.472172 4.497498 4.640773 6.003557 3.877239 5.775144 6.919215 7.012617 2.465143 2.817673 1.411236 4.894638 2.442996 0.000000 5.108047 5.245388 5.208508 6.725909 4.393628 6.478443 7.753600 7.729868 2.855229 2.449793 2.450883 5.237272 1.412886 1.416161 0.000000 2.720462 1.115039 2.166670 2.167176 2.180002 2.788823 2.787577 3.354684 2.872791 4.212987 2.910679 4.162014 5.231766 4.245910 5.249950 0.000000 4.181527 2.179047 1.111475 2.804552 2.806671 2.182508 3.383846 2.837914 3.325946 3.787025 4.180705 5.185541 4.887187 5.194805 5.501041 3.084416 0.000000 4.185153 2.197886 1.106041 3.507256 2.817954 2.187956 3.989507 3.517367 2.660874 3.365940 2.944482 5.282174 4.141295 3.800941 4.329602 2.514679 1.779182 0.000000 2.554438 2.182968 3.497863 1.104394 2.761380 3.987435 2.202271 3.521682 4.230249 5.322369 4.843725 3.770062 6.636393 6.253969 7.036649 2.509864 3.801912 4.350381 0.000000 3.322635 2.175145 2.795007 1.111605 2.790992 3.364809 2.179744 2.821306 4.202199 4.968406 5.141334 4.347985 6.338226 6.470985 6.989168 3.082528 2.600484 3.806755 1.776319 0.000000 2.093773 2.164911 2.845563 2.743527 1.110945 4.255603 4.189485 4.590761 2.155990 2.616128 3.460654 2.670748 4.029328 4.620851 4.852753 3.078920 2.618882 3.217352 3.030306 2.505831 0.000000 5.992465 3.521365 2.188676 3.978258 4.763649 1.107707 3.512455 2.193140 5.090405 5.762802 5.350520 7.251700 6.562920 6.198321 6.762020 3.800046 2.505739 2.517695 5.032357 4.186347 4.946751 0.000000 5.216986 2.839586 2.179695 3.392523 4.274139 1.110381 2.832946 2.179331 4.671966 5.708439 4.607189 6.621567 6.528611 5.583483 6.478014 2.606987 3.094747 2.501675 4.234679 4.056096 4.815521 1.779306 0.000000 4.536019 2.839871 3.396588 2.181455 4.262343 2.833659 1.110580 2.180108 5.343521 6.568860 5.508835 5.966719 7.697776 6.808308 7.805877 2.605178 4.070587 4.230099 2.525371 3.095427 4.754107 3.845305 2.665403 0.000000 5.005857 3.522183 3.985912 2.188301 4.747108 3.512535 1.107718 2.193113 6.076223 7.106027 6.599505 6.254619 8.383605 7.953056 8.760999 3.798454 4.208730 5.036655 2.536093 2.508302 4.849368 4.358594 3.844493 1.779256 0.000000 6.294604 4.010188 3.521551 3.517886 5.509549 2.193054 2.195565 1.107773 6.394830 7.331771 6.703146 7.662337 8.385653 7.835550 8.614749 4.170559 3.849814 4.357632 4.370695 3.836797 5.692526 2.539121 2.499086 2.502487 2.542905 0.000000 5.588981 3.425339 2.843862 2.834645 4.661875 2.179535 2.178684 1.110097 5.645096 6.355356 6.307712 6.783238 7.515819 7.470876 8.017292 4.050454 2.669245 3.844417 3.840516 2.647631 4.525326 2.501151 3.091642 3.091711 2.500069 1.781366 0.000000 1.030517 2.737089 4.165331 3.332613 2.089982 5.193782 4.547725 5.528986 2.764597 3.960447 2.954683 2.091179 4.975106 4.213305 5.083284 2.526146 4.695399 4.357777 2.853430 3.958640 2.968255 6.173493 5.132423 4.444658 5.229793 6.427849 5.995937 0.000000 3.708617 3.983743 4.054351 4.980510 2.766585 5.589620 6.297176 6.351336 2.174890 1.097750 3.431005 3.615372 2.178503 3.915417 3.441966 4.686606 3.704256 3.797027 5.335186 4.723986 2.346798 5.956904 6.119705 6.799908 7.061613 7.423098 6.221017 4.383062 0.000000 3.145256 2.947113 3.565952 4.325387 2.780315 4.501422 5.122920 5.501387 2.184334 3.434037 1.098008 4.101333 3.917997 2.171107 3.440709 2.337081 4.399475 3.113736 4.456652 5.050377 3.834958 5.229489 4.150657 4.845261 6.129793 6.279665 6.139414 2.618277 4.343380 0.000000 2.114957 4.111136 5.212887 4.296262 2.783374 6.541605 5.834611 6.665516 3.521521 3.757114 4.584579 1.106055 4.930219 5.586626 5.737815 4.674133 5.082543 5.519001 3.902425 4.115568 2.475278 7.345795 6.947947 6.254413 6.245035 7.727247 6.632205 2.985546 3.432605 4.914361 0.000000 2.116201 4.599115 5.964838 4.797790 3.447612 7.160270 6.215846 7.289025 4.073679 4.658296 4.658404 1.104822 5.639821 5.638539 6.076213 4.764131 6.136908 6.214014 4.100636 4.983948 3.676782 8.093125 7.312744 6.344961 6.625620 8.263371 7.493144 2.398013 4.701493 4.708021 1.783079 0.000000 2.193177 4.330131 5.388414 5.027098 2.854961 6.790457 6.504625 7.256841 2.840343 3.087476 3.519943 1.114925 3.915292 4.264757 4.439125 4.582589 5.502234 5.362756 4.690615 5.144609 3.069250 7.573336 6.987300 6.696235 7.131477 8.295885 7.419572 2.580330 3.237513 3.951565 1.792283 1.798915 0.000000 5.581370 5.847653 5.679157 7.132145 4.750500 7.106948 8.317923 8.205452 3.455152 2.179779 3.916238 5.364943 1.096209 3.438579 2.178804 6.244007 5.534918 4.973001 7.501672 7.052971 4.705048 7.277744 7.431206 8.645524 9.214367 9.189286 8.198927 5.936067 2.505563 5.014202 5.460275 6.322233 4.552375 0.000000 5.218097 5.187034 5.330729 6.681106 4.751154 6.275216 7.457147 7.554947 3.455213 3.913980 2.176653 5.700822 3.437251 1.096318 2.180398 4.730971 6.012796 4.462545 6.895337 7.266303 5.591428 6.683768 5.903603 7.198276 8.510215 8.280842 8.126003 4.777226 5.011724 2.495693 6.491787 6.324717 5.084204 4.346089 0.000000 6.165279 6.310688 6.191768 7.805997 5.489351 7.394467 8.793292 8.708529 3.951071 3.444803 3.444449 6.214566 2.181808 2.184019 1.095842 6.268740 6.477482 5.248580 8.122659 8.071444 5.927515 7.592783 7.349366 8.813621 9.816693 9.556254 9.002234 6.095286 4.348930 4.344629 6.718250 7.003992 5.339236 2.514335 2.514298 0.000000 C14H21N 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 0 182.15649999999994 AuxInfo=1/0/N:12,15,8,13,14,6,7,10,11,3,4,9,2,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3/rA:36NCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s9;s1;s10;s11;s13s14;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9525068 0.3647073 0.2985470 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= 8778 NPrTT= 43743 LenC2= 8195 LenP2D= 27244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.72D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.689842078755 -599.785936157990 -0.096094079235 -599.992215895397 -0.206279737407 -599.994016954460 -0.001801059063 -599.996943648200 -0.002926693739 -599.997098526972 -0.000154878773 -599.997114712506 -0.000016185533 -599.997118189634 -0.000003477128 -599.997305231118 -0.000187041485 -599.997306013018 -0.000000781900 -599.997305907098 0.000000105920 -599.997306063738 -0.000000156640 -599.997306068548 -0.000000004809 -599.997306069000 -0.000000000453 -599.997306069022 -0.000000000022 -599.997306069039 -0.000000000016 -599.997306069 16 5.966668693274e+02 -3.387944841182e+03 1.193480037925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257551. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.62D-15 1.00D-09 XBig12= 2.19D+02 6.68D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 4.32D+01 1.59D+00. 108 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 1.36D-01 5.37D-02. 108 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 2.41D-05 7.10D-04. 50 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 3.58D-09 4.35D-06. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 1.40D-13 2.73D-08. 1 vectors produced by pass 6 Test12= 7.62D-15 1.00D-09 XBig12= 2.26D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.732 19.250 139.644 5.095 -5.732 135.050 273.218 51.791 221.980 14.983 -19.490 278.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2329.800S Fri Nov 3 20:06:44 2017 -13.97592 -9.92360 -9.90646 -9.90469 -9.90422 -9.90396 -9.90325 -9.90194 -9.90058 -9.89122 -9.88037 -9.87893 -9.87835 -9.87801 -9.87203 -0.81906 -0.76943 -0.74014 -0.69105 -0.67126 -0.66046 -0.65284 -0.61008 -0.57027 -0.54391 -0.53476 -0.52761 -0.50681 -0.48340 -0.45955 -0.42584 -0.41051 -0.40783 -0.39529 -0.38815 -0.37980 -0.37477 -0.36972 -0.36750 -0.35688 -0.33743 -0.32812 -0.31870 -0.31753 -0.31385 -0.30517 -0.29659 -0.29533 -0.28424 -0.27782 -0.26139 -0.24834 -0.24304 -0.22402 -0.21822 -0.16218 -0.03769 -0.03361 0.06933 0.09297 0.09362 0.09575 0.10358 0.11125 0.11172 0.12006 0.12914 0.13116 0.13620 0.13744 0.14209 0.15308 0.15714 0.16535 0.17350 0.17670 0.18268 0.19220 0.19412 0.19729 0.20000 0.20190 0.20644 0.21149 0.21352 0.22283 0.22513 0.22998 0.24104 0.25088 0.25378 0.26237 0.26807 0.28020 0.28848 0.29480 0.30742 0.30780 0.31168 0.31626 0.33329 0.33903 0.34631 0.34888 0.36037 0.37070 0.37843 0.38002 0.38449 0.38890 0.40004 0.41414 0.41757 0.42462 0.43009 0.44196 0.45884 0.46059 0.47093 0.47870 0.48957 0.48976 0.50594 0.52778 0.53651 0.54915 0.54986 0.57778 0.58831 0.60133 0.61532 0.62473 0.63854 0.66818 0.69855 0.71073 0.72696 0.74626 0.78005 0.79921 0.80612 0.86069 0.88084 0.90135 0.90664 0.92480 0.93122 0.95791 0.97776 0.98310 0.98868 1.02262 1.04814 1.05263 1.06278 1.06941 1.09418 1.11252 1.11803 1.12121 1.13375 1.14078 1.14512 1.17654 1.18931 1.20681 1.22105 1.24249 1.25158 1.27612 1.33770 1.35193 1.40417 1.46130 1.48621 1.51343 1.59581 22.33767 22.49853 22.55250 22.55987 22.56803 22.61370 22.62336 22.65547 22.68157 22.68410 22.69594 22.71727 22.72889 22.78453 31.52663 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298708 -0.025679 -0.440294 -0.429558 -0.347040 -0.409214 -0.409941 -0.382377 0.546860 -0.453526 -0.403699 -0.641022 -0.227356 -0.246665 -0.247629 0.185279 0.186807 0.223228 0.237927 0.177640 0.214135 0.195989 0.189700 0.188534 0.196020 0.195819 0.187512 0.252482 0.231381 0.225697 0.221588 0.220631 0.212963 0.223341 0.222328 0.226845 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 N C C C C C C C C C C C C C C -0.046227 0.159600 -0.030259 -0.013991 -0.132905 -0.023525 -0.025387 0.000955 0.546860 -0.222144 -0.178002 0.014160 -0.004015 -0.024336 -0.020784 0.00000 -3.09830781e-01 -4.37990842e-02 1.23125590e-01 1.79732067e+02 1.92498660e+01 1.39644364e+02 5.09520418e+00 -5.73172042e+00 1.35050118e+02 -6.6919 -0.0004 0.0004 0.0005 12.7880 17.1587 33.1340 50.9682 70.6046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1832 50.8630 70.3499 75.4759 110.3975 154.6532 183.0273 216.6573 227.1879 257.5669 264.7781 317.2957 336.2560 385.6913 402.2607 430.5815 435.2720 473.8884 533.1492 580.8023 603.9902 616.7818 657.1160 707.5213 768.6844 787.5889 797.6513 814.2808 848.8729 853.4184 884.1133 895.5095 917.0420 919.0381 952.8033 973.8008 977.2576 989.5004 992.6625 1024.6371 1050.9951 1052.9283 1066.1222 1072.6645 1085.4186 1105.3510 1114.0126 1115.2681 1134.1521 1162.3672 1170.7451 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