Gaussian 09 GINC-KIMIK2070 CBGUSER 000234052 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,10,16,13,8,4,5,6,7,12,11,14,9,2,3,1/E:(7,8)(9,10)/CRV:2.3,4.3,5.3,12.3,13.3,14.3/rA:39ONNCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s1s10;s9;s11;s13;s14s15;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s15;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22983.inp" -scrdir="/scratch/" chk=000234052.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 12 39 4 5 8 6 7 9 6 18 19 7 20 21 22 23 24 25 10 26 27 11 13 12 28 29 14 30 31 32 15 33 16 17 16 34 35 36 37 38 1.4349 0.9767 1.4998 1.5006 1.5006 1.4957 1.4953 1.4219 1.5417 1.1123 1.1117 1.5423 1.1112 1.1121 1.1139 1.1133 1.1134 1.1139 1.5362 1.1113 1.1128 1.4127 1.4159 1.5297 1.109 1.1087 1.3995 1.0871 1.1042 1.1069 1.3923 1.0869 1.4033 1.4963 1.3969 1.0905 1.0845 1.0998 1.0975 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 6 6 7 2 2 2 6 6 18 2 2 2 7 7 20 3 3 3 4 4 22 3 3 3 5 5 24 2 2 2 10 10 26 3 3 11 8 8 8 12 12 28 9 9 14 1 1 1 10 10 31 9 9 15 11 11 16 13 13 16 14 14 15 14 14 14 36 36 37 1 2 2 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 39 5 8 8 7 9 9 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 10 26 27 26 27 27 11 13 13 12 28 29 28 29 29 14 30 30 10 31 32 31 32 32 15 33 33 16 17 17 16 34 34 15 35 35 36 37 38 37 38 38 110.6533 109.3495 111.2844 110.6609 110.4937 117.9337 117.9925 109.4428 112.8832 108.3591 109.7109 109.0607 107.2932 109.316 108.3809 112.9626 108.9076 109.6582 107.5227 109.3597 109.5174 111.3472 109.1494 109.9728 107.4513 109.3878 111.3618 109.5087 109.918 109.152 107.469 108.9442 113.1731 108.4084 110.3157 109.2914 106.6156 120.5019 120.3432 118.9187 111.1586 109.5384 110.7343 110.7131 109.4205 105.114 120.3911 120.2409 119.3596 110.4952 108.9437 102.3902 112.406 112.5341 109.5738 119.891 120.4455 119.656 120.2714 119.4322 120.2956 121.1923 119.3305 119.4771 119.3326 120.4876 120.1796 110.6803 112.6376 111.7647 107.1092 107.2925 107.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 3 3 13 13 3 3 11 11 8 8 8 28 28 28 29 29 29 9 9 30 30 9 9 33 33 11 11 17 17 11 11 11 16 16 16 13 13 34 34 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 10 31 32 6 18 19 6 18 19 7 20 21 7 20 21 10 26 27 10 26 27 4 22 23 4 22 23 5 24 25 5 24 25 11 13 11 13 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 12 28 29 12 28 29 12 28 29 14 30 14 30 15 33 15 33 1 31 32 1 31 32 1 31 32 16 17 16 17 16 34 16 34 15 35 15 35 36 37 38 36 37 38 14 35 14 35 -59.4875 64.4663 -179.5539 -60.6046 61.8895 -179.4232 176.8385 -60.6674 58.0199 60.6153 179.1899 -61.7737 -176.4561 -57.8815 61.1549 -76.8924 46.2151 164.2676 161.3095 -75.583 42.4695 -59.1179 -178.6844 62.6204 160.9464 41.3799 -77.3153 59.2225 -62.4754 178.804 -160.8679 77.4341 -41.2865 160.6634 -24.9803 23.7255 -161.9182 59.4989 179.2919 -63.064 -64.8688 54.9242 172.5683 177.8817 -62.3253 55.3188 -59.6195 62.9443 -179.4204 -177.8655 -55.3016 62.3336 64.7271 -172.709 -55.0738 -171.8201 -49.1515 66.3269 63.3796 -173.9517 -58.4734 -53.5338 69.1348 -175.3868 173.9068 -5.036 -0.529 -179.4718 -173.9106 5.0866 0.5342 179.5314 -172.4399 65.6229 -58.6683 65.5717 -56.3656 179.3433 -49.8253 -171.7625 63.9463 0.4004 -179.2941 179.3525 -0.342 -0.4164 179.7036 -179.4216 0.6985 -0.2684 179.86 179.4235 -0.4482 72.2584 -167.8658 -47.2676 -107.436 12.4398 133.038 0.279 -179.8489 -179.8412 0.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9222 LenP2D= 29592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.49D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00258 0.00337 0.00385 0.00440 0.00496 0.00571 0.00841 0.01059 0.01223 0.01564 0.01769 0.01863 0.01970 0.02016 0.02064 0.02099 0.02134 0.02161 0.02216 0.02516 0.03610 0.04030 0.04227 0.04383 0.04631 0.04749 0.04857 0.05321 0.05352 0.05616 0.05832 0.05901 0.06006 0.07154 0.07235 0.07820 0.08140 0.08547 0.08896 0.09021 0.09037 0.09094 0.09390 0.09739 0.11808 0.12068 0.12523 0.12935 0.13991 0.14676 0.15115 0.15705 0.15876 0.16000 0.16005 0.16013 0.16040 0.16063 0.16930 0.18194 0.20832 0.21301 0.21472 0.21920 0.22147 0.23262 0.23596 0.23946 0.24996 0.27055 0.28297 0.28815 0.29388 0.29603 0.29943 0.30836 0.32027 0.32081 0.32210 0.32290 0.32307 0.32336 0.32368 0.32458 0.32492 0.32523 0.32643 0.32724 0.32915 0.32936 0.33094 0.33190 0.33772 0.33923 0.34034 0.34755 0.35013 0.35171 0.35421 0.35768 0.38689 0.40391 0.41483 0.43042 0.44507 0.45454 0.46565 0.47013 0.48432 0.51982 RFO step: Lambda=-1.18975943D-08. 1 2 0.00039371 0.00000011 0.00000011 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.78132 1.87228 2.80367 2.80309 2.80461 2.79931 2.78675 2.68276 2.90486 2.11790 2.08621 2.90901 2.09051 2.11768 2.07965 2.10609 2.10771 2.08574 2.91623 2.12069 2.09552 2.69605 2.70100 2.91049 2.09568 2.08983 2.67724 2.06927 2.10216 2.08577 2.65818 2.06827 2.67514 2.87411 2.67351 2.07211 2.07093 2.09311 2.08624 2.08855 1.89698 1.90678 1.97849 1.94819 1.96122 2.09120 2.09019 1.92510 1.94030 1.90877 1.90699 1.89406 1.88768 1.94320 1.89781 1.94337 1.89890 1.89463 1.88457 1.94418 1.91989 1.92086 1.90302 1.89355 1.88101 1.93296 1.94478 1.90568 1.90465 1.88533 1.88897 1.97631 1.94810 1.86893 1.90658 1.89785 1.86156 2.12361 2.10561 2.05353 1.95210 1.88985 1.94240 1.92037 1.88239 1.87535 2.12816 2.09620 2.05854 1.96331 1.93324 1.81661 1.92377 1.93457 1.88860 2.10222 2.10317 2.07734 2.08156 2.09378 2.10783 2.11505 2.07810 2.08998 2.08568 2.09596 2.10154 1.93917 1.94408 1.94713 1.87444 1.87092 1.88466 -1.03531 1.12641 -3.13072 -1.03050 1.08769 -3.11225 3.06806 -1.09693 0.98631 1.03260 3.12448 -1.08440 -3.04849 -0.95660 1.11770 -1.16984 0.99035 3.02164 2.95114 -1.17185 0.85944 -0.93682 -3.04905 1.16414 2.75098 0.63876 -1.43124 0.92219 -1.20147 2.99608 -2.76526 1.39426 -0.69137 2.48644 -0.68749 -0.06879 3.04046 0.98785 3.10991 -1.12911 -1.15003 0.97203 3.01619 3.07851 -1.08261 0.96155 -0.97656 1.17051 -3.06272 -3.06780 -0.92073 1.12923 1.16865 -2.96747 -0.91751 -2.96016 -0.84128 1.21617 1.14025 -3.02405 -0.96659 -0.88507 1.23381 -2.99191 3.09229 -0.07553 -0.01788 3.09748 -3.10538 0.00375 0.00514 3.11426 -3.06875 1.04747 -1.04299 1.11326 -1.05370 3.13903 -0.92736 -3.09432 1.09840 0.01940 -3.11915 -3.09650 0.04813 0.00587 3.13612 -3.10373 0.02652 -0.00785 3.13111 3.13068 -0.01355 1.41478 -2.77934 -0.67186 -1.72373 0.36534 2.47282 -0.00455 3.13968 -3.13473 0.00951 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00017 -0.00017 -0.00010 -0.00015 -0.00016 -0.00008 -0.00014 -0.00014 -0.00007 0.00002 0.00005 0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00006 0.00077 0.00075 0.00077 0.00080 0.00077 0.00080 -0.00002 0.00003 -0.00004 0.00001 -0.00007 0.00001 0.00007 0.00003 0.00008 -0.00008 -0.00011 -0.00005 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00010 -0.00004 -0.00010 0.00002 0.00006 0.00008 -0.00005 -0.00003 -0.00005 0.00007 0.00002 0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00008 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00006 0.00006 -0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00007 -0.00003 -0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00018 -0.00019 -0.00019 -0.00011 -0.00008 -0.00008 0.00013 0.00016 0.00016 0.00013 0.00008 0.00005 -0.00007 -0.00012 -0.00015 -0.00031 -0.00026 -0.00026 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00026 -0.00031 -0.00029 -0.00004 -0.00003 -0.00003 0.00024 0.00025 0.00025 0.00042 0.00050 0.00013 0.00021 0.00005 0.00008 0.00005 0.00008 0.00011 0.00008 -0.00002 0.00001 -0.00002 -0.00007 -0.00005 -0.00010 0.00000 0.00002 -0.00003 -0.00005 -0.00003 -0.00008 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00022 -0.00022 -0.00022 0.00000 -0.00003 -0.00008 -0.00012 -0.00001 0.00000 0.00007 0.00008 -0.00011 -0.00013 -0.00003 -0.00009 -0.00010 -0.00001 -0.00009 -0.00010 -0.00001 0.00004 0.00006 0.00007 0.00010 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00081 0.00079 0.00081 0.00084 0.00081 0.00084 -0.00004 0.00001 -0.00006 -0.00001 2.78125 1.87228 2.80374 2.80312 2.80469 2.79923 2.78664 2.68271 2.90487 2.11789 2.08620 2.90905 2.09050 2.11769 2.07964 2.10610 2.10773 2.08572 2.91619 2.12068 2.09551 2.69610 2.70098 2.91050 2.09569 2.08983 2.67720 2.06928 2.10217 2.08578 2.65820 2.06829 2.67518 2.87411 2.67350 2.07211 2.07094 2.09312 2.08625 2.08855 1.89704 1.90669 1.97845 1.94809 1.96124 2.09126 2.09026 1.92505 1.94027 1.90872 1.90706 1.89408 1.88772 1.94317 1.89777 1.94336 1.89890 1.89471 1.88458 1.94421 1.91988 1.92086 1.90304 1.89351 1.88099 1.93296 1.94480 1.90571 1.90463 1.88531 1.88894 1.97631 1.94807 1.86888 1.90664 1.89784 1.86160 2.12361 2.10564 2.05350 1.95210 1.88984 1.94243 1.92037 1.88238 1.87535 2.12819 2.09617 2.05855 1.96333 1.93326 1.81668 1.92374 1.93453 1.88856 2.10223 2.10320 2.07731 2.08155 2.09381 2.10782 2.11507 2.07807 2.08999 2.08567 2.09596 2.10155 1.93914 1.94408 1.94715 1.87444 1.87092 1.88467 -1.03548 1.12622 -3.13091 -1.03061 1.08761 -3.11233 3.06819 -1.09677 0.98647 1.03273 3.12456 -1.08435 -3.04856 -0.95672 1.11755 -1.17015 0.99009 3.02138 2.95108 -1.17186 0.85943 -0.93679 -3.04907 1.16414 2.75072 0.63845 -1.43153 0.92215 -1.20150 2.99604 -2.76502 1.39451 -0.69113 2.48686 -0.68699 -0.06866 3.04067 0.98790 3.10999 -1.12906 -1.14995 0.97214 3.01627 3.07849 -1.08261 0.96153 -0.97663 1.17046 -3.06282 -3.06780 -0.92071 1.12919 1.16860 -2.96750 -0.91760 -2.96031 -0.84143 1.21603 1.14011 -3.02420 -0.96674 -0.88528 1.23359 -2.99213 3.09229 -0.07556 -0.01797 3.09736 -3.10539 0.00374 0.00521 3.11434 -3.06886 1.04734 -1.04302 1.11318 -1.05380 3.13902 -0.92744 -3.09442 1.09840 0.01944 -3.11909 -3.09643 0.04823 0.00586 3.13614 -3.10376 0.02652 -0.00783 3.13108 3.13067 -0.01360 1.41559 -2.77855 -0.67105 -1.72289 0.36615 2.47365 -0.00459 3.13970 -3.13479 0.00949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001933 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.745775e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 12 39 4 5 8 6 7 9 6 18 19 7 20 21 22 23 24 25 10 26 27 11 13 12 28 29 14 30 31 32 15 33 16 17 16 34 35 36 37 38 1.4718 0.9908 1.4836 1.4833 1.4841 1.4813 1.4747 1.4197 1.5372 1.1207 1.104 1.5394 1.1063 1.1206 1.1005 1.1145 1.1154 1.1037 1.5432 1.1222 1.1089 1.4267 1.4293 1.5402 1.109 1.1059 1.4167 1.095 1.1124 1.1037 1.4066 1.0945 1.4156 1.5209 1.4148 1.0965 1.0959 1.1076 1.104 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 5 6 6 7 2 2 2 6 6 18 2 2 2 7 7 20 3 3 3 4 4 22 3 3 3 5 5 24 2 2 2 10 10 26 3 3 11 8 8 8 12 12 28 9 9 14 1 1 1 10 10 31 9 9 15 11 11 16 13 13 16 14 14 15 14 14 14 36 36 37 1 2 2 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 39 5 8 8 7 9 9 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 10 26 27 26 27 27 11 13 13 12 28 29 28 29 29 14 30 30 10 31 32 31 32 32 15 33 33 16 17 17 16 34 34 15 35 35 36 37 38 37 38 38 108.6892 109.2507 113.3591 111.6231 112.3697 119.8169 119.7589 110.2999 111.171 109.3643 109.2625 108.5215 108.1559 111.3372 108.7365 111.347 108.7991 108.554 107.978 111.3933 110.0013 110.057 109.0351 108.4924 107.7739 110.7502 111.4276 109.1876 109.1286 108.0214 108.2299 113.2342 111.6182 107.082 109.2392 108.7389 106.6596 121.6739 120.6427 117.6586 111.8473 108.2807 111.2915 110.0289 107.8532 107.4495 121.9345 120.1035 117.9457 112.4895 110.7665 104.0841 110.2239 110.8424 108.2091 120.4486 120.5027 119.023 119.2647 119.965 120.77 121.1836 119.0662 119.747 119.5008 120.0896 120.4094 111.106 111.3876 111.5623 107.3978 107.1957 107.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 3 3 13 13 3 3 11 11 8 8 8 28 28 28 29 29 29 9 9 30 30 9 9 33 33 11 11 17 17 11 11 11 16 16 16 13 13 34 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 10 31 32 6 18 19 6 18 19 7 20 21 7 20 21 10 26 27 10 26 27 4 22 23 4 22 23 5 24 25 5 24 25 11 13 11 13 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 12 28 29 12 28 29 12 28 29 14 30 14 30 15 33 15 33 1 31 32 1 31 32 1 31 32 16 17 16 17 16 34 16 34 15 35 15 35 36 37 38 36 37 38 14 35 14 -59.3186 64.5386 -179.3773 -59.0433 62.3201 -178.319 175.7869 -62.8497 56.5112 59.1634 179.0195 -62.1318 -174.6654 -54.8093 64.0394 -67.0272 56.7428 173.127 169.0881 -67.1419 49.2423 -53.6757 -174.6976 66.7004 157.6198 36.598 -82.0041 52.8375 -68.8393 171.6625 -158.4379 79.8854 -39.6129 142.4627 -39.3905 -3.9412 174.2056 56.5994 178.1845 -64.6933 -65.8921 55.6931 172.8152 176.3857 -62.0292 55.0929 -55.9529 67.0652 -175.4811 -175.7719 -52.7538 64.6999 66.9585 -170.0234 -52.5696 -169.605 -48.202 69.6816 65.3317 -173.2653 -55.3817 -50.7106 70.6923 -171.4241 177.1752 -4.3274 -1.0246 177.4727 -177.9251 0.2146 0.2943 178.434 -175.8266 60.0156 -59.759 63.7854 -60.3725 179.8529 -53.1336 -177.2915 62.9339 1.1118 -178.7141 -177.4166 2.7575 0.3362 179.6865 -177.8308 1.5195 -0.4498 179.3992 179.3746 -0.7764 81.0609 -159.2443 -38.495 -98.7623 20.9325 141.6819 -0.2609 179.8906 -179.6068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:17,15,10,16,13,8,4,5,6,7,12,11,14,9,2,3,1/E:(7,8)(9,10)/CRV:2.3,4.3,5.3,12.3,13.3,14.3/rA:39ONNCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s1s10;s9;s11;s13;s14s15;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s15;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.907755 0.000000 7.664062 2.898391 0.000000 5.379345 1.499815 2.478437 0.000000 6.176104 1.500602 2.478988 2.447988 0.000000 6.688997 2.483081 1.495656 1.541715 2.898032 0.000000 7.346648 2.482222 1.495250 2.896224 1.542260 2.457376 0.000000 3.790373 1.500649 4.302082 2.476971 2.468367 3.830170 3.823892 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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 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 37 H 1S 2S 38 H 1S 2S 39 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 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13230 0.85955 0.94438 0.88872 1.21962 1.19935 1.04251 0.46361 0.42990 0.24796 1.15955 0.83071 0.84080 0.78598 0.88854 0.89525 1.18487 0.07185 0.04426 0.38319 1.15928 0.83094 0.82050 0.77158 0.92734 0.92670 1.18700 0.08271 0.08158 0.39073 1.17433 0.81415 0.73054 0.63931 0.88954 0.83922 0.90115 0.07838 0.11053 0.17818 1.17435 0.81415 0.73141 0.63389 0.84812 0.84906 0.92834 0.06409 0.12918 0.20150 1.17432 0.81416 0.73022 0.65355 0.84552 0.84951 0.93593 0.05978 0.12097 0.20628 1.17432 0.81416 0.73032 0.65185 0.89483 0.82918 0.90667 0.08415 0.10951 0.18593 1.17435 0.81420 0.73205 0.62939 0.79872 0.91463 0.91105 0.02428 0.14550 0.19437 1.17440 0.81402 0.77001 0.28252 0.83894 0.94582 0.79208 -0.09907 -0.21923 0.18257 1.17428 0.81418 0.72793 0.60378 0.86309 0.90072 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-104.8094 4.9384 -5.1688 -0.5395 -13.2383 10.8940 2.3444 4.9384 -5.1688 -0.5395 242.4838 15.1046 24.3918 21.3211 -52.0343 58.3463 -26.2223 4.2797 5.3732 -13.0479 -10382.7099 -866.7563 -224.8522 330.1593 -384.1260 10.8535 24.1419 -13.7181 46.8625 -1610.2867 -1422.8750 -192.8469 57.6541 -22.4737 -37.0613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,15,10,16,13,8,4,5,6,7,12,11,14,9,2,3,1/E:(7,8)(9,10)/CRV:2.3,4.3,5.3,12.3,13.3,14.3/rA:39ONNCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s1s10;s9;s11;s13;s14s15;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s15;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.028607 0.000000 7.792263 2.906091 0.000000 5.474446 1.483638 2.493693 0.000000 6.276819 1.483331 2.480516 2.419220 0.000000 6.815480 2.479231 1.481331 1.537188 2.870992 0.000000 7.494871 2.496323 1.474685 2.893612 1.539381 2.455972 0.000000 3.867164 1.484137 4.318098 2.479906 2.454672 3.826358 3.822157 0.000000 9.166831 4.322027 1.419654 3.791720 3.783543 2.510197 2.503673 5.736862 0.000000 2.504501 2.528073 5.308313 3.089822 3.836606 4.440180 5.008358 1.543201 6.699334 0.000000 10.160874 5.195696 2.485532 4.973129 4.378459 3.747256 2.902765 6.607996 1.426688 7.670926 0.000000 1.471813 3.877953 6.736755 4.545017 4.981569 5.951418 6.306448 2.553927 8.145766 1.540163 9.072948 0.000000 9.763366 5.216788 2.475230 4.321289 4.910649 3.007107 3.818206 6.570150 1.429310 7.383889 2.443674 8.854935 0.000000 11.525242 6.586539 3.787115 6.250459 5.777322 4.939531 4.316680 8.001560 2.486128 9.042319 1.416734 10.462000 2.840355 0.000000 11.160822 6.586619 3.759666 5.727250 6.176199 4.382059 4.962134 7.955694 2.461567 8.784030 2.804890 10.258826 1.406646 2.445000 0.000000 11.980404 7.185003 4.282711 6.565899 6.552698 5.193649 5.176178 8.596520 2.863601 9.537394 2.443758 10.998907 2.457856 1.415625 1.414763 0.000000 12.620733 7.647882 5.027993 7.515820 6.690725 6.259523 5.224323 9.032496 3.870765 10.137184 2.544161 11.507649 4.361131 1.520912 3.846605 2.553454 0.000000 5.817773 2.158308 2.796200 1.120747 2.710333 2.180759 3.314241 2.789953 3.979591 3.556804 5.213710 4.830815 4.347625 6.423661 5.727632 6.639342 7.727332 0.000000 4.852290 2.122759 3.431656 1.103974 3.381037 2.158669 3.887072 2.705485 4.628868 2.712702 5.857508 4.178253 4.977630 7.086723 6.359820 7.299248 8.388252 1.801641 0.000000 6.309341 2.116189 3.424514 3.378255 1.106252 3.866863 2.165880 2.650680 4.629236 4.034372 4.975699 4.955508 5.864340 6.363037 7.066640 7.292502 7.081419 3.720758 4.216571 0.000000 6.611633 2.160154 2.780715 2.711264 1.120630 3.296187 2.173325 2.770708 3.967515 4.250361 4.621134 5.264086 4.952554 5.940308 6.190125 6.621347 6.888392 2.518372 3.726147 1.801354 0.000000 7.339137 3.424091 2.126180 2.162757 3.853786 1.100501 3.404268 4.631867 2.667130 5.098874 4.048654 6.593742 2.590495 5.024799 3.921604 4.970722 6.462909 2.468798 2.490910 4.898585 4.082876 0.000000 6.769562 2.753543 2.137484 2.166062 3.312856 1.114497 2.775955 4.105819 2.975980 4.489918 3.992099 6.024555 3.541328 5.157163 4.792675 5.486918 6.380423 3.092724 2.443438 4.120086 4.011722 1.789418 0.000000 7.534928 2.803693 2.149529 3.374740 2.176914 2.812503 1.115352 4.130605 2.973039 5.126167 3.132998 6.431488 4.307448 4.500845 5.366785 5.460410 5.261176 4.061135 4.185827 2.446439 3.091669 3.818121 2.673144 0.000000 8.385870 3.429434 2.112536 3.855963 2.153878 3.399214 1.103728 4.603181 2.662391 5.919741 2.617945 7.119743 4.028162 3.937446 4.974552 4.952672 4.646093 4.067610 4.902625 2.502902 2.425057 4.217517 3.794915 1.797899 0.000000 4.170709 2.165473 4.594786 2.750350 2.801132 4.195086 4.237760 1.122222 5.970446 2.186816 6.905317 2.843023 6.693517 8.258151 8.069200 8.773316 9.332094 2.589371 3.047661 3.112760 2.650030 4.850829 4.718456 4.784694 4.880367 0.000000 4.120023 2.097421 4.829045 3.405346 2.582536 4.576306 4.005674 1.108900 6.224503 2.170399 6.900378 2.712717 7.218946 8.312957 8.565507 9.059452 9.195689 3.740823 3.731511 2.291262 2.981809 5.491910 4.759416 4.192642 4.642881 1.789570 0.000000 2.801473 2.680981 5.327124 3.328790 4.020768 4.408393 4.973243 2.164476 6.671967 1.108987 7.563587 2.184475 7.411394 8.926281 8.780078 9.468830 9.968741 4.075172 2.889137 4.138861 4.682805 5.133385 4.181625 4.850363 5.949775 3.091758 2.555527 0.000000 2.684032 2.889264 5.328570 2.887452 4.286717 4.259042 5.332669 2.200876 6.657395 1.105892 7.776625 2.153941 7.136522 9.090607 8.533000 9.424321 10.298518 3.238358 2.211505 4.721715 4.578738 4.697898 4.390063 5.544707 6.288942 2.510190 3.098230 1.785601 0.000000 9.981753 5.013165 2.735014 5.109764 4.037788 4.054216 2.554496 6.375311 2.191260 7.504512 1.095013 8.836981 3.444237 2.158753 3.899151 3.423746 2.712805 5.440909 6.036155 4.412599 4.400151 4.603812 4.184903 2.595965 2.074718 6.753933 6.496613 7.346611 7.765057 0.000000 2.136520 4.128168 7.033232 5.087594 5.028227 6.413497 6.376904 2.809232 8.448015 2.189546 9.232904 1.112415 9.301501 10.644260 10.689530 11.309272 11.574174 5.439959 4.880704 4.755884 5.386585 7.182451 6.421624 6.408948 7.110168 3.233181 2.506493 2.531944 3.085017 8.867364 0.000000 2.043309 4.239202 7.000123 4.783359 5.208359 6.284140 6.626667 2.813051 8.401131 2.190897 9.371695 1.103742 9.049371 10.745042 10.451937 11.234953 11.821400 4.812216 4.495001 5.238288 5.255978 6.850947 6.537467 6.920065 7.358513 2.648682 3.035914 3.106070 2.519038 9.181006 1.795290 0.000000 9.260422 5.059854 2.722694 3.919076 5.009335 2.764210 4.187429 6.307599 2.197473 6.983745 3.446120 8.441083 1.094483 3.934161 2.161112 3.438868 5.454844 3.839629 4.423647 6.053487 4.984301 2.006591 3.424485 4.743611 4.578827 6.353396 7.089784 7.086042 6.589088 4.367221 9.002799 8.584336 0.000000 11.707046 7.348727 4.635834 6.337965 7.055984 5.045207 5.932866 8.669504 3.448750 9.407661 3.901387 10.879885 2.163251 3.438635 1.096513 2.177917 4.728746 6.261814 6.859523 8.000290 7.011821 4.383749 5.473582 6.362155 5.999311 8.724125 9.361144 9.436993 9.045201 4.995638 11.392103 11.034972 2.470485 0.000000 13.062015 8.280789 5.378534 7.643966 7.631862 6.261777 6.245250 9.691487 3.959479 10.626540 3.439946 12.091656 3.448823 2.181868 2.184515 1.095891 2.766524 7.694717 8.353517 8.348507 7.677732 5.979422 6.524185 6.496497 5.963980 9.854963 10.149267 10.548215 10.495679 4.328690 12.404667 12.322518 4.337559 2.513560 0.000000 12.940867 7.920394 5.385197 7.862575 6.813135 6.737802 5.455149 9.227073 4.319624 10.444218 3.013829 11.749324 4.862948 2.180195 4.391813 3.149739 1.107628 7.957132 8.812694 7.143311 6.872000 6.979779 6.988684 5.632486 4.691413 9.432710 9.330983 10.364262 10.644399 3.050202 11.779002 11.985700 5.930204 5.252215 3.310033 0.000000 13.539713 8.604518 5.907085 8.376859 7.718378 7.041202 6.230848 10.017163 4.649499 11.066744 3.441737 12.470787 4.882506 2.180964 4.086084 2.685336 1.103991 8.593050 9.194950 8.144031 7.920739 7.129330 7.115854 6.228905 5.714646 10.323475 10.222108 10.868284 11.176763 3.743401 12.569619 12.799731 5.954514 4.787059 2.463240 1.782382 0.000000 12.391000 7.494149 5.110325 7.535221 6.541291 6.309669 5.063875 8.869129 4.141697 9.943755 2.744060 11.287168 4.875420 2.184078 4.573748 3.395190 1.105213 7.878596 8.388549 6.796282 6.888541 6.662816 6.276795 4.889566 4.513095 9.280259 8.934612 9.681694 10.199488 2.528506 11.269106 11.681097 5.956528 5.519682 3.708743 1.781054 1.787090 0.000000 0.990766 5.109208 7.821376 5.597111 6.403522 6.801803 7.500430 4.128345 9.168497 2.683241 10.115986 2.020491 9.794709 11.471908 11.172971 11.953738 12.534021 6.113345 4.925560 6.400909 6.891790 7.359156 6.593991 7.397358 8.437324 4.656610 4.328890 2.565938 2.944690 9.908421 2.427336 2.875966 9.335057 11.738678 13.027824 12.920268 13.427820 12.239946 0.000000 1.6181803 0.1453647 0.1365305 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= 204 204 204 204 204 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9191 LenP2D= 29443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 203 204 204 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.073232358850 -730.171120973752 -0.097888614903 -730.369536911736 -0.198415937984 -730.377391917111 -0.007855005375 -730.390507485780 -0.013115568669 -730.391618980051 -0.001111494271 -730.391643580908 -0.000024600857 -730.391646651721 -0.000003070813 -730.391538563228 0.000108088493 -730.391538509312 0.000000053917 -730.391538838198 -0.000000328886 -730.391538938322 -0.000000100124 -730.391538945019 -0.000000006697 -730.391538945202 -0.000000000182 -730.391538945250 -0.000000000048 -730.391538945 15 7.269926067153e+02 -4.048925717904e+03 1.416720670900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65559631e-03 -6.15633844e-01 3.25189771e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022009602 0.017302743 -0.002549089 0.001477275 -0.008847546 -0.016746623 -0.006347033 0.001762423 0.015687137 -0.002812560 0.003061063 0.012821431 0.000021095 0.002506058 0.011682616 0.001953709 0.000447031 -0.011098013 0.003138861 -0.003167917 -0.011070594 0.006055727 0.002415651 0.015122886 -0.014037649 -0.003341925 -0.006373834 0.000678321 -0.002774909 -0.004403341 -0.001012659 0.003004299 -0.000003293 0.001064455 0.002478356 -0.004935728 -0.003707394 0.002108963 0.000063975 0.005384590 -0.002745220 0.002938108 0.003325944 0.011250040 -0.001534959 0.003944766 0.000062094 -0.000353316 0.007180410 -0.008109234 0.000992831 0.001178437 -0.003235401 -0.002645540 0.003345588 -0.002708668 0.000004107 0.000153201 0.002883233 -0.000565723 0.000783570 0.001785024 -0.003419798 -0.005823793 -0.007667155 0.002128074 -0.000134676 -0.001609479 0.000086266 -0.000705071 0.001407256 -0.000413009 -0.008108939 0.005346245 -0.000191046 0.001433917 0.001062510 -0.003982572 0.001882301 0.002812945 0.000494430 0.000087786 -0.003862711 -0.000362266 -0.003463935 -0.002048828 -0.002588616 0.002194992 -0.003731252 0.001206059 0.004915561 -0.007544382 -0.001334594 0.005270723 -0.004406413 0.000820168 0.000579527 0.003678809 -0.000452862 0.000920853 0.004077234 -0.000610873 0.007507805 0.000351086 0.000255362 0.000579698 -0.004092636 -0.003391141 0.003423662 0.002643126 0.000069131 -0.001745121 -0.003452343 0.003375977 0.001425659 0.000899828 0.011278275 0.022009602 0.005647477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.400901643603 -730.400912464881 -0.000010821279 -730.400912318927 0.000000145954 -730.400912556293 -0.000000237366 -730.400912564751 -0.000000008458 -730.400912567877 -0.000000003126 -730.400912567984 -0.000000000107 -730.400912567996 -0.000000000012 -730.400912568 8 7.266339031908e+02 -4.033705382773e+03 1.409267880144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 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 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 -18.757594 -14.008518 -13.995120 -9.944682 -9.935366 -9.927525 -9.927309 -9.927038 -9.923993 -9.922362 -9.904285 -9.898604 -9.893785 -9.888732 -9.886365 -9.884466 -9.882983 -0.923161 -0.870637 -0.835147 -0.759335 -0.711588 -0.700152 -0.687551 -0.668407 -0.629767 -0.611179 -0.587512 -0.585103 -0.544794 -0.529291 -0.516952 -0.492557 -0.470108 -0.453019 -0.435080 -0.425493 -0.420996 -0.418805 -0.410429 -0.399249 -0.387653 -0.384310 -0.373343 -0.365125 -0.363686 -0.355712 -0.352054 -0.340122 -0.332327 -0.322220 -0.314701 -0.310220 -0.308372 -0.304789 -0.297973 -0.295965 -0.282009 -0.271617 -0.236437 -0.217645 -0.205867 -0.172755 -0.157749 -0.024218 -0.012957 0.038524 0.070025 0.074465 0.081671 0.093974 0.098355 0.102011 0.104295 0.109027 0.114976 0.120433 0.127460 0.134344 0.138136 0.141646 0.146528 0.152144 0.156839 0.161609 0.167483 0.170899 0.175133 0.176670 0.181491 0.185987 0.191498 0.193603 0.196326 0.201052 0.206599 0.211669 0.219684 0.226465 0.236302 0.242055 0.248931 0.258945 0.264246 0.273472 0.278864 0.288451 0.292565 0.296053 0.305423 0.314530 0.324332 0.327309 0.330744 0.336599 0.351291 0.355112 0.362454 0.366787 0.373832 0.377616 0.390996 0.394100 0.398686 0.401655 0.404808 0.418943 0.425402 0.429984 0.437663 0.444700 0.454022 0.462936 0.469977 0.474181 0.483501 0.507519 0.513442 0.521909 0.533770 0.547603 0.592324 0.605399 0.621901 0.643032 0.652544 0.664658 0.669877 0.686542 0.727546 0.749177 0.751704 0.758388 0.794707 0.827702 0.839309 0.846159 0.874240 0.880638 0.897187 0.909344 0.926115 0.940386 0.948610 0.967809 0.976213 0.986041 0.990144 1.007815 1.017951 1.021413 1.031514 1.053705 1.073258 1.081985 1.086021 1.095923 1.107555 1.119293 1.128019 1.139204 1.161206 1.163525 1.189218 1.207515 1.216531 1.253602 1.266937 1.299800 1.323928 1.347211 1.371012 1.478575 1.518664 1.573708 1.583646 1.651429 22.319536 22.477908 22.530354 22.565918 22.567988 22.587013 22.602694 22.626912 22.638225 22.654274 22.673672 22.679715 22.723063 22.801217 31.541925 31.575694 41.484100 29.119137 22.047289 22.049124 15.960145 15.956951 15.957337 15.957392 15.958554 15.957277 15.957238 15.956263 15.956706 15.955917 15.954842 15.953794 15.956087 15.955137 2.543453 1.695775 1.812731 1.509110 1.478446 1.454180 1.536772 1.614792 1.619421 1.476654 1.512396 1.599739 1.465176 1.398296 1.464379 1.315566 1.182289 1.306255 1.111957 1.326888 1.177224 1.144076 1.230427 1.336418 1.337579 1.217283 1.269092 1.268596 0.987124 1.297343 1.223786 1.261434 1.197157 1.281268 1.155060 1.386134 1.285498 1.269951 1.287553 1.391531 1.457205 1.943938 1.269703 2.234101 1.165205 1.660648 1.548155 1.366494 1.505895 1.456374 1.453223 1.212388 1.384610 1.285187 1.314495 1.182270 1.219553 1.232867 1.434742 1.215134 1.470032 1.110744 1.207290 1.242429 1.210210 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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 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 37 H 1S 2S 38 H 1S 2S 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85948 0.94892 0.90518 1.18808 1.22100 1.02144 0.45939 0.45908 0.24050 1.15943 0.83084 0.83297 0.76055 0.89338 0.89808 1.21208 0.05999 0.03043 0.39652 1.15917 0.83108 0.81190 0.74630 0.93360 0.92394 1.21541 0.08960 0.05822 0.41199 1.17432 0.81416 0.73108 0.62879 0.89243 0.82948 0.91616 0.07755 0.09643 0.18756 1.17433 0.81413 0.73025 0.63783 0.85079 0.86774 0.91394 0.05362 0.13465 0.19792 1.17430 0.81415 0.73111 0.64444 0.84670 0.86589 0.92803 0.06297 0.13161 0.19340 1.17429 0.81418 0.73011 0.64676 0.89684 0.81511 0.93215 0.09227 0.09883 0.19975 1.17435 0.81421 0.73143 0.62369 0.79876 0.91857 0.90761 0.01881 0.14741 0.18573 1.17442 0.81406 0.76725 0.30339 0.83312 0.92758 0.80381 -0.10558 -0.14311 0.14649 1.17429 0.81420 0.72655 0.61126 0.85798 0.90284 0.90693 0.05739 0.18175 0.18704 1.17430 0.81401 0.74117 0.57362 0.91038 0.90738 0.82267 0.07049 0.23912 0.28128 1.17442 0.81424 0.74104 0.61367 0.80372 0.84973 0.92173 0.07582 0.12389 0.20358 1.17432 0.81413 0.74577 0.53732 0.92202 0.89929 0.81175 0.11489 0.13066 0.25027 1.17443 0.81398 0.75748 0.39701 0.90896 0.89078 0.76707 -0.20727 -0.12920 0.15563 1.17442 0.81412 0.75551 0.51796 0.91638 0.91355 0.77192 -0.01872 0.13866 0.23424 1.17436 0.81411 0.74727 0.54994 0.92595 0.89054 0.80635 0.20745 0.08832 0.24681 1.17420 0.81431 0.72354 0.73259 0.90824 0.90270 0.91744 0.21292 0.20698 0.22709 0.50898 0.30571 0.51694 0.27362 0.51549 0.27545 0.50924 0.30391 0.51733 0.27557 0.51058 0.27549 0.51061 0.28197 0.51515 0.26942 0.51049 0.31152 0.51545 0.28443 0.51035 0.28574 0.51337 0.26117 0.51877 0.24869 0.51487 0.30277 0.51644 0.26963 0.51797 0.26413 0.51704 0.26636 0.51663 0.25339 0.50756 0.26047 0.51092 0.26654 0.51022 0.26742 0.49095 0.17737 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.435441 -0.074256 -0.181209 -0.347966 -0.375205 -0.392609 -0.400292 -0.320547 0.478583 -0.420231 -0.534423 -0.321850 -0.400429 0.471129 -0.218058 -0.451104 -0.820003 0.185315 0.209448 0.209063 0.186858 0.207100 0.213929 0.207416 0.215434 0.177984 0.200128 0.203908 0.225464 0.232533 0.182361 0.213930 0.217906 0.216606 0.229986 0.231969 0.222539 0.222358 0.331678 0.00000 2.37468728e-02 -5.88829005e-01 2.84482803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0604 -1.4967 0.7231 1.6633 -122.1336 -96.9253 -104.3830 4.6663 -4.2580 -1.1771 -14.3196 10.8887 3.4309 4.6663 -4.2580 -1.1771 266.8496 13.9449 29.0937 19.9180 -51.1188 56.2849 -26.6077 5.6174 3.1703 -15.0762 -10800.9064 -839.5203 -267.0380 321.6427 -325.1966 -3.0652 30.5818 -18.5726 55.7428 -1643.7995 -1439.2834 -190.8135 31.1436 -24.0804 -36.9985 0 -730.4009126 9.439E-9 9.474E-6 -10.646275,8.0954637,2.5508113,3.4692755,-3.1657543,-0.8751145 C01 [X(C14H22N2O1)] 0.0237469 -0.588829 0.2844828 @ 0.000017630 -0.000010342 -0.000011488 0.000003857 0.000002001 0.000029928 -0.000008503 -0.000009113 0.000006481 0.000008622 0.000024270 -0.000013784 0.000003382 -0.000012965 -0.000013057 0.000009420 -0.000014100 -0.000011185 0.000019494 0.000025451 -0.000005345 -0.000031530 -0.000002383 -0.000007826 -0.000003936 0.000008044 -0.000008531 0.000015936 -0.000001623 -0.000006002 0.000017081 0.000013693 0.000000986 -0.000025356 0.000020453 0.000007903 -0.000017305 -0.000019934 0.000008397 -0.000016470 -0.000017534 0.000007253 0.000016245 -0.000001161 -0.000002920 -0.000001691 0.000012037 -0.000015677 0.000003098 -0.000000920 0.000006167 -0.000001355 -0.000008132 0.000000073 0.000003093 -0.000007146 0.000001060 -0.000001046 0.000004602 0.000003745 -0.000006858 0.000001629 -0.000002028 0.000000738 0.000001315 -0.000002322 -0.000001289 0.000001117 0.000001912 0.000001224 0.000000625 0.000008336 -0.000007944 0.000000999 0.000006538 0.000004555 -0.000001341 -0.000000365 0.000003236 0.000000478 0.000007814 -0.000000036 -0.000000166 0.000002774 -0.000004174 -0.000003280 -0.000000651 -0.000002248 -0.000004603 0.000004060 0.000002689 -0.000006001 0.000001128 0.000003634 -0.000006962 -0.000001561 -0.000002325 0.000005974 -0.000004773 -0.000003475 0.000000261 -0.000003356 0.000003428 -0.000000198 -0.000000261 0.000002601 0.000002147 -0.000003367 -0.000000663 0.000004304 0.000004009 -0.000001666 -0.000002051 -0.000002636 -0.000002094 0.000000556 0.000008570 212.16259999999988 AuxInfo=1/0/N:17,15,10,16,13,8,4,5,6,7,12,11,14,9,2,3,1/E:(7,8)(9,10)/CRV:2.3,4.3,5.3,12.3,13.3,14.3/rA:39ONNCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s1s10;s9;s11;s13;s14s15;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s15;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234052 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,10,16,13,8,4,5,6,7,12,11,14,9,2,3,1/E:(7,8)(9,10)/CRV:2.3,4.3,5.3,12.3,13.3,14.3/rA:39ONNCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s1s10;s9;s11;s13;s14s15;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s15;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24295.inp" -scrdir="/scratch/" chk=000234052-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000062 0.092538 0.023511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.752725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.4027277972 214 496 214 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,15,10,16,13,8,4,5,6,7,12,11,14,9,2,3,1/E:(7,8)(9,10)/CRV:2.3,4.3,5.3,12.3,13.3,14.3/rA:39ONNCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s1s10;s9;s11;s13;s14s15;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s15;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.028607 0.000000 7.792263 2.906091 0.000000 5.474446 1.483637 2.493692 0.000000 6.276819 1.483332 2.480516 2.419219 0.000000 6.815480 2.479231 1.481330 1.537188 2.870992 0.000000 7.494871 2.496324 1.474685 2.893611 1.539381 2.455971 0.000000 3.867164 1.484137 4.318097 2.479906 2.454672 3.826358 3.822157 0.000000 9.166831 4.322027 1.419654 3.791720 3.783543 2.510196 2.503673 5.736862 0.000000 2.504501 2.528073 5.308313 3.089822 3.836606 4.440180 5.008359 1.543201 6.699334 0.000000 10.160873 5.195696 2.485532 4.973128 4.378459 3.747256 2.902765 6.607996 1.426688 7.670926 0.000000 1.471813 3.877953 6.736755 4.545017 4.981569 5.951419 6.306448 2.553927 8.145767 1.540163 9.072948 0.000000 9.763366 5.216788 2.475230 4.321289 4.910649 3.007106 3.818206 6.570150 1.429309 7.383890 2.443674 8.854935 0.000000 11.525241 6.586538 3.787115 6.250458 5.777321 4.939530 4.316679 8.001560 2.486128 9.042319 1.416734 10.462000 2.840354 0.000000 11.160821 6.586620 3.759666 5.727250 6.176199 4.382059 4.962134 7.955694 2.461567 8.784031 2.804890 10.258827 1.406646 2.445000 0.000000 11.980403 7.185003 4.282711 6.565899 6.552698 5.193648 5.176178 8.596520 2.863601 9.537394 2.443758 10.998907 2.457855 1.415625 1.414763 0.000000 12.620733 7.647882 5.027993 7.515820 6.690725 6.259522 5.224323 9.032496 3.870765 10.137184 2.544162 11.507650 4.361131 1.520912 3.846605 2.553455 0.000000 5.817773 2.158308 2.796199 1.120747 2.710333 2.180759 3.314241 2.789953 3.979591 3.556804 5.213709 4.830816 4.347625 6.423660 5.727632 6.639342 7.727331 0.000000 4.852290 2.122759 3.431656 1.103975 3.381036 2.158670 3.887072 2.705485 4.628868 2.712702 5.857507 4.178253 4.977630 7.086722 6.359820 7.299248 8.388251 1.801641 0.000000 6.309340 2.116189 3.424514 3.378254 1.106252 3.866863 2.165880 2.650680 4.629236 4.034372 4.975698 4.955508 5.864340 6.363036 7.066640 7.292501 7.081419 3.720758 4.216570 0.000000 6.611633 2.160154 2.780715 2.711263 1.120630 3.296187 2.173325 2.770708 3.967515 4.250361 4.621134 5.264086 4.952554 5.940307 6.190125 6.621347 6.888392 2.518372 3.726147 1.801354 0.000000 7.339136 3.424091 2.126180 2.162758 3.853786 1.100502 3.404269 4.631867 2.667130 5.098874 4.048654 6.593742 2.590495 5.024798 3.921604 4.970722 6.462909 2.468797 2.490910 4.898585 4.082876 0.000000 6.769563 2.753543 2.137483 2.166062 3.312856 1.114497 2.775954 4.105819 2.975979 4.489919 3.992098 6.024556 3.541327 5.157162 4.792674 5.486917 6.380423 3.092723 2.443438 4.120085 4.011721 1.789418 0.000000 7.534928 2.803693 2.149530 3.374739 2.176915 2.812503 1.115353 4.130605 2.973040 5.126167 3.132999 6.431488 4.307449 4.500846 5.366786 5.460410 5.261176 4.061135 4.185827 2.446438 3.091669 3.818122 2.673144 0.000000 8.385870 3.429434 2.112536 3.855962 2.153878 3.399214 1.103728 4.603181 2.662391 5.919742 2.617945 7.119744 4.028162 3.937445 4.974552 4.952672 4.646092 4.067610 4.902625 2.502902 2.425057 4.217517 3.794915 1.797900 0.000000 4.170709 2.165473 4.594786 2.750351 2.801132 4.195086 4.237761 1.122223 5.970446 2.186816 6.905317 2.843023 6.693517 8.258151 8.069201 8.773316 9.332094 2.589372 3.047661 3.112760 2.650031 4.850830 4.718456 4.784694 4.880367 0.000000 4.120023 2.097420 4.829045 3.405345 2.582536 4.576305 4.005674 1.108900 6.224503 2.170399 6.900378 2.712717 7.218945 8.312956 8.565506 9.059451 9.195688 3.740823 3.731511 2.291262 2.981809 5.491910 4.759416 4.192642 4.642881 1.789570 0.000000 2.801473 2.680980 5.327123 3.328790 4.020768 4.408393 4.973243 2.164475 6.671967 1.108987 7.563587 2.184475 7.411393 8.926280 8.780078 9.468830 9.968740 4.075172 2.889137 4.138860 4.682805 5.133385 4.181625 4.850362 5.949774 3.091757 2.555526 0.000000 2.684032 2.889263 5.328569 2.887452 4.286716 4.259042 5.332668 2.200875 6.657395 1.105891 7.776624 2.153942 7.136522 9.090607 8.532999 9.424321 10.298517 3.238358 2.211505 4.721714 4.578737 4.697897 4.390063 5.544707 6.288942 2.510190 3.098230 1.785601 0.000000 9.981754 5.013165 2.735015 5.109764 4.037789 4.054216 2.554496 6.375311 2.191260 7.504513 1.095013 8.836982 3.444237 2.158752 3.899151 3.423746 2.712805 5.440909 6.036155 4.412600 4.400151 4.603813 4.184903 2.595966 2.074719 6.753934 6.496613 7.346611 7.765057 0.000000 2.136521 4.128168 7.033232 5.087594 5.028227 6.413497 6.376904 2.809232 8.448016 2.189546 9.232904 1.112415 9.301501 10.644260 10.689530 11.309272 11.574174 5.439960 4.880704 4.755884 5.386585 7.182451 6.421624 6.408947 7.110168 3.233182 2.506493 2.531944 3.085018 8.867364 0.000000 2.043310 4.239203 7.000123 4.783360 5.208360 6.284141 6.626668 2.813052 8.401132 2.190897 9.371695 1.103743 9.049371 10.745042 10.451938 11.234954 11.821401 4.812217 4.495001 5.238288 5.255979 6.850948 6.537467 6.920065 7.358514 2.648682 3.035914 3.106071 2.519039 9.181007 1.795290 0.000000 9.260422 5.059854 2.722694 3.919076 5.009334 2.764210 4.187429 6.307599 2.197473 6.983746 3.446119 8.441084 1.094483 3.934160 2.161112 3.438867 5.454843 3.839629 4.423647 6.053486 4.984300 2.006591 3.424485 4.743612 4.578827 6.353396 7.089784 7.086043 6.589088 4.367221 9.002799 8.584337 0.000000 11.707046 7.348727 4.635834 6.337965 7.055983 5.045207 5.932865 8.669504 3.448750 9.407661 3.901387 10.879885 2.163250 3.438635 1.096513 2.177917 4.728746 6.261814 6.859522 8.000289 7.011820 4.383749 5.473581 6.362155 5.999311 8.724125 9.361143 9.436993 9.045201 4.995638 11.392103 11.034972 2.470484 0.000000 13.062015 8.280789 5.378534 7.643966 7.631861 6.261776 6.245250 9.691487 3.959478 10.626540 3.439946 12.091656 3.448823 2.181868 2.184515 1.095892 2.766524 7.694717 8.353517 8.348507 7.677731 5.979422 6.524184 6.496498 5.963980 9.854963 10.149267 10.548215 10.495678 4.328690 12.404667 12.322518 4.337558 2.513559 0.000000 12.940867 7.920395 5.385197 7.862575 6.813135 6.737802 5.455149 9.227074 4.319625 10.444219 3.013829 11.749325 4.862948 2.180195 4.391814 3.149739 1.107629 7.957132 8.812694 7.143312 6.872000 6.979779 6.988684 5.632486 4.691413 9.432710 9.330983 10.364262 10.644399 3.050202 11.779002 11.985700 5.930204 5.252215 3.310034 0.000000 13.539713 8.604518 5.907086 8.376859 7.718378 7.041202 6.230848 10.017163 4.649500 11.066745 3.441738 12.470788 4.882506 2.180964 4.086084 2.685336 1.103991 8.593050 9.194950 8.144031 7.920739 7.129331 7.115854 6.228906 5.714646 10.323476 10.222108 10.868284 11.176763 3.743401 12.569619 12.799732 5.954514 4.787059 2.463240 1.782382 0.000000 12.391000 7.494149 5.110326 7.535221 6.541291 6.309669 5.063875 8.869129 4.141697 9.943756 2.744060 11.287168 4.875421 2.184079 4.573748 3.395191 1.105213 7.878596 8.388549 6.796282 6.888541 6.662817 6.276795 4.889567 4.513095 9.280260 8.934612 9.681694 10.199488 2.528506 11.269106 11.681098 5.956528 5.519682 3.708743 1.781054 1.787090 0.000000 0.990766 5.109208 7.821376 5.597111 6.403522 6.801804 7.500430 4.128344 9.168497 2.683240 10.115986 2.020490 9.794708 11.471907 11.172971 11.953738 12.534021 6.113345 4.925560 6.400909 6.891789 7.359156 6.593991 7.397358 8.437324 4.656609 4.328890 2.565938 2.944690 9.908421 2.427336 2.875966 9.335057 11.738678 13.027824 12.920268 13.427820 12.239946 0.000000 C14H22N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,10,16,13,8,4,5,6,7,12,11,14,9,2,3,1/E:(7,8)(9,10)/CRV:2.3,4.3,5.3,12.3,13.3,14.3/rA:39ONNCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s1s10;s9;s11;s13;s14s15;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s15;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6181805 0.1453647 0.1365305 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= 10731 NPrTT= 53724 LenC2= 9191 LenP2D= 29443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 203 204 204 204 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.095473621304 -730.188177945150 -0.092704323847 -730.378413381743 -0.190235436593 -730.387417627582 -0.009004245839 -730.399468961016 -0.012051333433 -730.400740884277 -0.001271923261 -730.400768534729 -0.000027650452 -730.400772683578 -0.000004148849 -730.400971693410 -0.000199009832 -730.400971435386 0.000000258023 -730.400971956775 -0.000000521389 -730.400972001967 -0.000000045192 -730.400972009001 -0.000000007034 -730.400972009167 -0.000000000166 -730.400972009210 -0.000000000042 -730.400972009209 0.000000000000 -730.400972009 16 7.266336554226e+02 -4.033705107054e+03 1.409267751825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607017. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.61D+02 1.28D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.13D+02 2.26D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.97D-01 4.65D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 5.42D-05 5.48D-04. 57 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 5.84D-09 1.22D-05. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.22D-12 9.00D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 5.31D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.410 -0.277 161.262 1.518 4.223 110.855 368.354 -0.945 301.674 3.451 16.976 188.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2392.800S 2017-12-18T21:34:32.000+01:00 -18.75760 -14.00851 -13.99514 -9.94468 -9.93536 -9.92754 -9.92731 -9.92704 -9.92401 -9.92238 -9.90428 -9.89860 -9.89379 -9.88873 -9.88636 -9.88447 -9.88298 -0.92316 -0.87064 -0.83515 -0.75933 -0.71159 -0.70016 -0.68755 -0.66841 -0.62977 -0.61118 -0.58751 -0.58510 -0.54479 -0.52929 -0.51695 -0.49256 -0.47011 -0.45302 -0.43508 -0.42549 -0.42100 -0.41881 -0.41043 -0.39925 -0.38765 -0.38431 -0.37334 -0.36513 -0.36368 -0.35571 -0.35205 -0.34013 -0.33233 -0.32222 -0.31471 -0.31022 -0.30837 -0.30479 -0.29797 -0.29596 -0.28201 -0.27162 -0.23644 -0.21765 -0.20587 -0.17276 -0.15774 -0.02422 -0.01295 0.03852 0.07001 0.07446 0.08167 0.09398 0.09834 0.10202 0.10430 0.10903 0.11497 0.12043 0.12746 0.13434 0.13814 0.14165 0.14653 0.15215 0.15683 0.16160 0.16749 0.17089 0.17513 0.17667 0.18148 0.18599 0.19149 0.19360 0.19633 0.20104 0.20661 0.21166 0.21967 0.22647 0.23630 0.24204 0.24893 0.25894 0.26423 0.27350 0.27887 0.28845 0.29257 0.29606 0.30541 0.31452 0.32434 0.32733 0.33072 0.33659 0.35130 0.35509 0.36245 0.36677 0.37383 0.37761 0.39099 0.39410 0.39869 0.40165 0.40480 0.41895 0.42542 0.42999 0.43768 0.44471 0.45404 0.46296 0.46998 0.47419 0.48350 0.50751 0.51345 0.52193 0.53374 0.54761 0.59232 0.60541 0.62191 0.64303 0.65254 0.66467 0.66979 0.68653 0.72758 0.74917 0.75170 0.75838 0.79471 0.82760 0.83928 0.84616 0.87424 0.88062 0.89719 0.90936 0.92611 0.94039 0.94861 0.96781 0.97620 0.98605 0.99016 1.00781 1.01792 1.02141 1.03149 1.05372 1.07326 1.08196 1.08601 1.09591 1.10755 1.11930 1.12801 1.13919 1.16119 1.16352 1.18922 1.20751 1.21652 1.25360 1.26692 1.29979 1.32393 1.34721 1.37103 1.47856 1.51866 1.57370 1.58367 1.65143 22.31954 22.47791 22.53035 22.56591 22.56799 22.58701 22.60269 22.62691 22.63822 22.65427 22.67367 22.67971 22.72307 22.80122 31.54191 31.57570 41.48410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.435429 -0.074354 -0.181165 -0.347983 -0.375336 -0.392809 -0.400238 -0.320499 0.478519 -0.420161 -0.534420 -0.321923 -0.400353 0.471127 -0.217985 -0.451214 -0.819966 0.185385 0.209460 0.209130 0.186914 0.207136 0.214004 0.207462 0.215412 0.177972 0.200111 0.203893 0.225452 0.232533 0.182370 0.213946 0.217902 0.216578 0.230015 0.231955 0.222532 0.222350 0.331677 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 O N N C C C C C C C C C C C C C C -0.103751 -0.074354 -0.181165 0.046862 0.020708 0.028331 0.022637 0.057584 0.478519 0.009183 -0.301887 0.074393 -0.182451 0.471127 -0.001408 -0.221199 -0.143129 0.00000 -2.08464472e-02 -6.25765306e-01 -1.90249164e-01 2.49410311e+02 -2.77279172e-01 1.61262482e+02 1.51774634e+00 4.22285042e+00 1.10854600e+02 -3.7001 -0.0006 -0.0002 0.0006 5.9676 14.2036 23.3469 31.1587 45.6871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3181 31.1466 45.5185 52.9008 61.6442 74.9485 111.9248 134.1666 176.5170 198.5264 206.1667 231.2218 238.9410 275.1094 302.1908 322.3573 331.7148 365.9986 390.4559 441.2760 454.6169 463.2301 492.7373 522.3556 539.9099 571.2054 629.4317 694.0611 698.3745 765.3245 775.8512 780.2276 829.3537 845.6336 852.7574 871.0519 873.0480 948.5197 953.1787 957.4768 964.6404 983.6780 1004.1777 1012.8053 1044.9852 1047.4368 1051.9127 1061.0677 1067.6875 1084.1955 1097.0178 1099.5028 1135.9895 1151.3757 1166.2565 1182.4428 1192.7380 1204.3403 1210.7206 1250.3793 1259.7878 1278.4647 1282.0438 1291.7930 1304.2526 1315.9377 1333.8286 1345.0324 1347.4115 1358.1921 1371.8968 1374.8129 1383.9117 1387.3271 1394.2379 1398.8449 1435.4315 1453.5776 1456.6817 1460.5706 1465.9695 1467.9747 1472.7746 1475.5766 1476.2151 1488.6458 1494.2600 1590.5448 1616.6371 2835.5123 2849.2502 2861.5323 2905.6235 2918.3663 2947.4540 2972.3346 2984.1249 2994.5444 3028.1164 3046.6507 3052.3493 3053.3773 3053.9314 3074.0861 3082.3851 3091.9612 3119.6851 3139.9240 3142.5208 3159.5795 3559.5200 5.0012 1.0321 2.2468 4.0054 2.2758 4.2678 3.7464 3.0579 2.9826 4.1045 3.0939 2.3206 2.5555 2.7332 2.4292 2.2259 1.3979 4.5019 1.9515 2.8369 3.3255 2.9985 3.2008 4.6255 4.8939 3.3516 2.4928 2.1319 3.3850 3.0402 1.1079 1.7012 3.3469 1.6696 1.4044 1.3539 1.3179 2.4980 2.2022 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