Gaussian 09 GINC-KIMIK2123 CBGUSER 000085889 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,7,6,5,9,8,4,3,2,1/E:(1,2)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6s7;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18820.inp" -scrdir="/scratch/" chk=000085889.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000085889 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 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 8 31 9 32 33 5 6 9 10 5 7 11 12 13 14 8 15 16 8 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4268 0.9725 1.4482 1.0186 1.0194 1.5517 1.5415 1.5458 1.5396 1.5516 1.5414 1.5396 1.5459 1.1003 1.098 1.5281 1.0982 1.0994 1.5271 1.0996 1.0983 1.094 1.0967 1.0968 1.0914 1.0968 1.0956 1.0958 1.0966 1.0903 1.096 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 32 5 5 5 6 6 9 5 5 5 7 7 11 3 3 3 4 4 13 3 3 3 8 8 15 4 4 4 8 8 17 1 1 1 6 6 7 2 2 2 3 3 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 32 33 33 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 6 7 19 7 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.5676 110.3712 109.3396 105.524 110.4948 108.1092 112.1868 108.5166 110.6509 106.7115 110.4759 112.1875 108.112 110.6739 108.5209 106.6996 117.4358 107.3065 110.5297 107.0442 108.2428 105.5948 113.4828 110.6252 109.8431 109.3232 108.3254 104.8603 113.5294 109.7721 110.4246 108.3648 109.5299 104.8385 109.119 108.0896 106.944 111.1103 110.4986 110.9422 110.204 109.4556 109.0364 111.1202 110.2318 106.7106 112.5092 111.1385 112.1965 105.7961 107.1212 107.726 111.1267 110.8406 112.9888 107.3904 107.8451 106.3677 111.1068 111.4017 111.2382 107.6646 107.8268 107.4186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 32 32 32 33 33 33 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 19 3 20 21 3 20 21 4 13 14 4 13 14 4 13 14 8 15 16 8 15 16 8 15 16 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 3 13 14 3 13 14 3 13 14 8 17 18 8 17 18 8 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 7 19 1 7 19 1 7 19 1 6 19 1 6 19 1 6 19 178.8287 -60.2243 59.2868 -70.1907 52.3025 168.6923 174.1579 -63.349 53.0408 45.3141 -75.1949 170.1371 163.9307 43.4217 -71.2463 -78.6758 160.8152 46.1472 -49.8669 -173.1656 71.5477 -168.235 68.4663 -46.8205 75.002 -48.2966 -163.5834 61.1517 -60.3566 -178.4478 -178.98 59.5117 -58.5795 -59.7129 178.7787 60.6875 76.4348 -165.1313 -44.4465 -47.4681 70.9658 -168.3494 -165.3407 -46.9068 73.778 -45.295 75.3513 -171.2509 78.7113 -160.6424 -47.2446 -163.9075 -43.2613 70.1366 49.8738 -71.5719 173.3245 -74.999 163.5554 48.4517 168.2369 46.7912 -68.3125 51.4446 170.7813 -69.9411 175.3405 -65.3228 53.9548 -66.7763 52.5604 171.838 -60.3899 59.6526 179.4721 179.7605 -60.1971 59.6224 60.4705 -179.4871 -59.6676 175.6279 56.5431 -67.0559 -60.3626 -179.4475 56.9536 53.3677 -65.7172 170.6838 -176.2588 -56.5587 66.7865 -54.0297 65.6704 -170.9844 59.8027 179.5028 -57.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6351 LenP2D= 21898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.57D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00156 0.00229 0.00245 0.00415 0.00476 0.00612 0.00696 0.01288 0.02131 0.02147 0.02262 0.03818 0.04216 0.04294 0.04363 0.04622 0.04643 0.04717 0.04960 0.04994 0.05195 0.05253 0.05409 0.05449 0.05516 0.05595 0.05692 0.05728 0.06008 0.06055 0.06595 0.06740 0.07792 0.08335 0.08417 0.09236 0.09368 0.09669 0.09894 0.13022 0.13186 0.13875 0.14028 0.15287 0.15799 0.15879 0.15996 0.15999 0.16000 0.16002 0.16006 0.16012 0.16042 0.16177 0.16287 0.16740 0.17381 0.21355 0.23537 0.25923 0.26538 0.27115 0.27486 0.28214 0.28356 0.28589 0.28995 0.29205 0.29975 0.33653 0.33717 0.33754 0.33800 0.33878 0.33963 0.34009 0.34040 0.34069 0.34111 0.34129 0.34134 0.34149 0.34218 0.34295 0.34608 0.34992 0.35885 0.37843 0.43281 0.44932 0.45007 0.53013 RFO step: Lambda=-2.56492828D-07. 1 2 3 0.00097355 0.00000203 0.00000000 0.00000205 0.00000050 0.00000050 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.79938 1.87384 2.78627 1.93238 1.93050 2.95359 2.93962 2.96107 2.92968 2.95810 2.94600 2.93935 2.93673 2.10339 2.09440 2.89620 2.09204 2.09828 2.91281 2.09691 2.10007 2.10026 2.11088 2.09310 2.08221 2.09310 2.08692 2.09027 2.09228 2.08372 2.09198 2.09089 2.09174 1.89361 2.00613 2.01229 1.96328 1.91124 1.88274 1.97144 1.87157 1.94574 1.87702 1.90608 1.97276 1.88117 1.93069 1.89787 1.87309 2.06606 1.86624 1.90192 1.85582 1.89979 1.86368 1.97597 1.92433 1.91774 1.90572 1.86802 1.86824 1.97765 1.91146 1.90721 1.87211 1.92273 1.86936 1.84578 1.93725 1.90013 1.93489 1.92498 1.91943 1.97815 1.96901 1.88267 1.88075 1.88526 1.86298 1.97582 1.92118 1.90761 1.87619 1.89760 1.88300 1.93244 1.92039 1.97227 1.88166 1.87971 1.87412 1.93492 1.94055 1.93748 1.88353 1.88113 1.88391 -3.08837 -0.98866 1.12648 -1.39287 0.75065 2.80391 2.56304 -1.57663 0.47664 0.80804 -1.28457 2.99023 2.83941 0.74680 -1.26158 -1.37166 2.81891 0.81053 -0.88640 -3.02705 1.20100 -2.92483 1.21770 -0.83743 1.30812 -0.83253 -2.88766 1.04288 -1.14868 3.12780 3.09997 0.90840 -1.09830 -1.08857 3.00304 0.99635 1.02612 3.12628 -1.09175 -1.13470 0.96546 3.03061 3.10155 -1.08147 0.98368 -0.80388 1.29412 -2.98711 1.35332 -2.83187 -0.82991 -2.86289 -0.76489 1.23707 0.87855 -1.21077 3.02971 -1.30335 2.89052 0.84782 2.92704 0.83772 -1.20498 0.87284 2.95113 -1.23747 3.01641 -1.18847 0.90610 -1.19883 0.87946 2.97404 -1.07511 1.02023 3.11778 -3.13940 -1.04406 1.05349 1.05474 -3.13310 -1.03555 3.11645 1.01521 -1.11500 -1.01578 -3.11703 1.03595 1.00078 -1.10047 3.05251 -3.05966 -1.01368 1.11977 -0.94799 1.09798 -3.05175 1.08093 3.12690 -1.02283 0.00023 -0.00005 0.00000 -0.00007 -0.00005 -0.00002 0.00001 -0.00005 -0.00003 -0.00003 0.00005 -0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00002 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00006 -0.00004 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 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00049 0.00003 -0.00001 -0.00017 -0.00015 0.00003 0.00023 -0.00010 -0.00014 -0.00012 0.00027 -0.00020 -0.00007 -0.00006 0.00002 0.00004 -0.00008 -0.00005 -0.00022 -0.00009 -0.00007 -0.00009 -0.00010 0.00000 -0.00004 0.00003 -0.00008 0.00005 -0.00003 -0.00011 -0.00001 -0.00001 0.00000 -0.00015 0.00032 0.00026 0.00067 -0.00011 -0.00003 0.00020 0.00012 -0.00034 0.00018 -0.00021 0.00005 -0.00001 0.00023 -0.00002 -0.00003 0.00012 -0.00006 -0.00003 -0.00005 -0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00005 -0.00009 0.00020 -0.00026 -0.00022 0.00005 0.00018 0.00010 0.00017 -0.00024 0.00002 -0.00014 0.00020 0.00013 0.00002 0.00007 -0.00029 -0.00009 0.00012 0.00021 -0.00001 -0.00008 -0.00016 0.00035 -0.00001 0.00010 -0.00021 -0.00025 -0.00001 0.00026 -0.00005 -0.00007 0.00012 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00075 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-0.00140 -0.00160 -0.00158 -0.00139 0.00021 0.00029 0.00016 0.00010 0.00018 0.00005 0.00022 0.00030 0.00017 0.00010 -0.00013 0.00008 0.00006 -0.00017 0.00004 0.00013 -0.00011 0.00011 -0.00017 -0.00018 -0.00026 -0.00023 -0.00024 -0.00032 -0.00031 -0.00032 -0.00040 0.00015 0.00012 0.00012 0.00018 0.00015 0.00015 0.00034 0.00030 0.00030 -0.00010 -0.00001 -0.00028 -0.00009 0.00001 -0.00027 -0.00019 -0.00010 -0.00037 -0.00020 -0.00026 -0.00010 -0.00013 -0.00019 -0.00003 -0.00010 -0.00016 0.00000 0.00083 -0.00004 -0.00025 -0.00034 -0.00033 -0.00005 0.00020 -0.00023 -0.00018 -0.00013 0.00030 -0.00028 0.00004 -0.00005 0.00000 -0.00010 -0.00009 -0.00006 -0.00037 -0.00012 -0.00012 -0.00014 -0.00014 -0.00003 -0.00005 0.00003 -0.00005 0.00004 -0.00002 -0.00009 -0.00002 -0.00002 -0.00003 -0.00026 0.00109 0.00118 0.00110 0.00003 -0.00013 0.00017 0.00013 -0.00022 0.00002 -0.00026 0.00017 0.00004 0.00010 -0.00004 -0.00001 0.00019 -0.00007 -0.00004 0.00000 0.00001 -0.00012 -0.00002 -0.00006 0.00001 0.00001 0.00003 0.00003 -0.00033 -0.00026 -0.00002 0.00043 0.00016 0.00004 -0.00028 -0.00006 -0.00028 0.00025 0.00013 0.00021 0.00034 -0.00027 0.00009 0.00007 0.00003 -0.00027 0.00008 0.00002 0.00035 -0.00018 -0.00015 -0.00014 -0.00017 0.00010 0.00038 -0.00015 -0.00011 -0.00007 0.00004 0.00006 0.00009 -0.00011 -0.00002 -0.00008 -0.00163 -0.00154 -0.00149 -0.00204 -0.00191 -0.00234 -0.00623 -0.00610 -0.00653 -0.00026 -0.00034 -0.00014 -0.00017 -0.00024 -0.00004 -0.00013 -0.00020 0.00000 0.00077 0.00082 0.00081 0.00084 0.00088 0.00088 0.00086 0.00091 0.00090 0.00051 0.00058 0.00084 0.00054 0.00061 0.00088 0.00036 0.00043 0.00070 0.00009 -0.00008 -0.00003 0.00008 -0.00008 -0.00003 0.00004 -0.00012 -0.00007 -0.00040 -0.00036 -0.00049 -0.00034 -0.00030 -0.00044 -0.00023 -0.00019 -0.00033 0.00064 0.00049 0.00060 0.00053 0.00039 0.00050 0.00052 0.00037 0.00048 0.00184 0.00160 0.00184 0.00170 0.00146 0.00170 0.00170 0.00147 0.00170 0.00071 0.00065 0.00065 0.00102 0.00095 0.00096 0.00093 0.00086 0.00087 -0.00027 -0.00016 -0.00069 -0.00035 -0.00024 -0.00077 -0.00030 -0.00019 -0.00071 -0.00033 -0.00056 -0.00009 -0.00057 -0.00080 -0.00032 -0.00019 -0.00042 0.00005 2.80020 1.87380 2.78602 1.93204 1.93017 2.95355 2.93982 2.96084 2.92950 2.95798 2.94630 2.93907 2.93677 2.10334 2.09440 2.89610 2.09195 2.09821 2.91245 2.09680 2.09995 2.10012 2.11074 2.09307 2.08217 2.09313 2.08686 2.09031 2.09226 2.08363 2.09196 2.09087 2.09171 1.89335 2.00722 2.01347 1.96438 1.91127 1.88261 1.97162 1.87170 1.94552 1.87704 1.90582 1.97293 1.88120 1.93079 1.89784 1.87307 2.06624 1.86618 1.90188 1.85582 1.89980 1.86355 1.97595 1.92428 1.91775 1.90572 1.86805 1.86826 1.97732 1.91120 1.90719 1.87253 1.92290 1.86941 1.84551 1.93718 1.89985 1.93514 1.92511 1.91964 1.97849 1.96873 1.88276 1.88082 1.88529 1.86271 1.97590 1.92120 1.90796 1.87601 1.89745 1.88286 1.93226 1.92048 1.97266 1.88151 1.87960 1.87405 1.93496 1.94061 1.93757 1.88342 1.88111 1.88384 -3.09000 -0.99019 1.12499 -1.39491 0.74874 2.80157 2.55680 -1.58272 0.47010 0.80777 -1.28491 2.99009 2.83925 0.74656 -1.26162 -1.37179 2.81871 0.81053 -0.88563 -3.02623 1.20182 -2.92399 1.21858 -0.83655 1.30899 -0.83162 -2.88676 1.04339 -1.14811 3.12864 3.10051 0.90901 -1.09742 -1.08821 3.00348 0.99704 1.02621 3.12621 -1.09178 -1.13462 0.96538 3.03058 3.10159 -1.08160 0.98361 -0.80427 1.29376 -2.98761 1.35298 -2.83217 -0.83035 -2.86312 -0.76509 1.23673 0.87918 -1.21028 3.03031 -1.30281 2.89091 0.84832 2.92756 0.83809 -1.20450 0.87468 2.95274 -1.23563 3.01811 -1.18701 0.90780 -1.19713 0.88093 2.97574 -1.07440 1.02088 3.11843 -3.13839 -1.04311 1.05445 1.05567 -3.13224 -1.03468 3.11618 1.01504 -1.11569 -1.01613 -3.11727 1.03518 1.00048 -1.10066 3.05179 -3.06000 -1.01424 1.11968 -0.94857 1.09719 -3.05208 1.08073 3.12649 -1.02278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000024 0.008569 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.828261e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 8 31 9 32 33 5 6 9 10 5 7 11 12 13 14 8 15 16 8 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4814 0.9916 1.4744 1.0226 1.0216 1.563 1.5556 1.5669 1.5503 1.5654 1.559 1.5554 1.5541 1.1131 1.1083 1.5326 1.1071 1.1104 1.5414 1.1096 1.1113 1.1114 1.117 1.1076 1.1019 1.1076 1.1043 1.1061 1.1072 1.1027 1.107 1.1064 1.1069 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 9 9 32 5 5 5 6 6 9 5 5 5 7 7 11 3 3 3 4 4 13 3 3 3 8 8 15 4 4 4 8 8 17 1 1 1 6 6 7 2 2 2 3 3 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 32 33 33 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 6 7 19 7 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.4957 114.9426 115.2957 112.4876 109.5057 107.8731 112.9555 107.233 111.4828 107.5456 109.2104 113.0307 107.7829 110.6206 108.74 107.3199 118.3763 106.928 108.9723 106.3305 108.8501 106.7807 113.2147 110.256 109.8783 109.1895 107.0296 107.042 113.3108 109.5186 109.2751 107.2639 110.1645 107.1067 105.7556 110.996 108.8695 110.8609 110.2934 109.9752 113.3399 112.8158 107.8692 107.7593 108.0176 106.741 113.2061 110.0755 109.2982 107.4978 108.7245 107.8879 110.7204 110.0301 113.0029 107.8112 107.6994 107.3792 110.8628 111.1852 111.0094 107.9182 107.7808 107.9403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 31 32 32 32 33 33 33 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 19 3 20 21 3 20 21 4 13 14 4 13 14 4 13 14 8 15 16 8 15 16 8 15 16 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 3 13 14 3 13 14 3 13 14 8 17 18 8 17 18 8 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 7 19 1 7 19 1 7 19 1 6 19 1 6 19 1 6 -176.9504 -56.646 64.5428 -79.8056 43.0092 160.6524 146.8512 -90.334 27.3092 46.2972 -73.6004 171.3277 162.6862 42.7886 -72.2833 -78.5906 161.5118 46.4399 -50.787 -173.4373 68.8125 -167.5805 69.7691 -47.9811 74.95 -47.7003 -165.4505 59.7527 -65.8148 179.2098 177.615 52.0475 -62.9279 -62.3707 172.0618 57.0864 58.7925 179.1228 -62.5527 -65.0138 55.3165 173.641 177.7058 -61.9639 56.3606 -46.0587 74.1473 -171.1488 77.5398 -162.2541 -47.5503 -164.0312 -43.8252 70.8787 50.337 -69.3722 173.5896 -74.6763 165.6145 48.5763 167.7072 47.998 -69.0402 50.0098 169.0875 -70.902 172.8278 -68.0945 51.916 -68.6882 50.3895 170.4 -61.5995 58.4549 178.6355 -179.8746 -59.8202 60.3603 60.4323 -179.5133 -59.3328 178.5597 58.1671 -63.8849 -58.2 -178.5926 59.3554 57.3403 -63.0523 174.8958 -175.3057 -58.0798 64.1579 -54.3161 62.9099 -174.8525 61.9325 179.1584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,6,5,9,8,4,3,2,1/E:(1,2)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6s7;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170560 0.000000 3.798326 2.456263 0.000000 3.787695 4.440563 2.652184 0.000000 4.249650 2.912104 1.551698 1.551647 0.000000 2.408092 3.792785 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13228 0.85949 0.94127 0.91214 1.01199 1.16481 1.29075 0.21687 0.41645 0.48101 1.15939 0.83097 0.84375 0.79429 0.93795 0.92880 1.20152 0.15867 0.14476 0.53329 1.17435 0.81396 0.72575 0.47094 0.86464 0.85371 0.86303 -0.06640 -0.07801 -0.09807 1.17436 0.81398 0.72409 0.48444 0.85569 0.86035 0.85744 -0.00752 -0.04097 -0.06418 1.17429 0.81405 0.71907 0.68410 0.87101 0.88876 0.90836 0.12817 0.16351 0.21918 1.17424 0.81409 0.72214 0.65811 0.86783 0.89705 0.92088 0.09815 0.15578 0.21150 1.17428 0.81407 0.72447 0.64230 0.88959 0.87485 0.91427 0.17990 0.09368 0.19572 1.17437 0.81403 0.74178 0.53445 0.86172 0.78634 0.92448 0.07291 0.03904 0.17731 1.17431 0.81412 0.73187 0.64859 0.86874 0.85978 0.91673 0.14644 0.13891 0.28334 1.17422 0.81422 0.72557 0.70162 0.92127 0.93276 0.86902 0.19426 0.26595 0.15099 1.17423 0.81421 0.72555 0.69665 0.92012 0.92052 0.88131 0.22191 0.24136 0.15248 1.17425 0.81419 0.72644 0.70687 0.91451 0.89532 0.90328 0.22897 0.18747 0.21362 0.51898 0.28522 0.51909 0.26596 0.51679 0.26106 0.51476 0.27539 0.51473 0.26261 0.51960 0.29349 0.52830 0.25758 0.52513 0.26718 0.52168 0.24805 0.52149 0.27781 0.51580 0.26891 0.51253 0.24848 0.51528 0.27126 0.51573 0.27377 0.52029 0.25737 0.51529 0.27009 0.51631 0.26800 0.51549 0.26982 0.50026 0.16763 0.51170 0.22554 0.51186 0.22588 0.3237 -1.6080 -0.6577 1.7672 -69.8277 -82.3362 -76.9596 -1.0686 8.3361 4.0428 6.5468 -5.9617 -0.5851 -1.0686 8.3361 4.0428 14.1357 -12.2831 -7.0609 -13.1609 15.3364 -17.6170 -1.9030 4.0993 6.2342 0.3994 -1374.2466 -1089.2125 -456.9180 63.4639 99.8425 6.5210 9.3446 -2.0871 -1.2951 -402.9716 -335.0019 -252.3597 28.3745 17.7582 11.1396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,6,5,9,8,4,3,2,1/E:(1,2)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6s7;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242806 0.000000 3.826761 2.541626 0.000000 3.891076 4.541257 2.686784 0.000000 4.304200 2.989587 1.562974 1.565361 0.000000 2.403387 3.857672 1.555582 3.040477 2.546836 0.000000 2.491308 5.313088 3.034388 1.558956 2.546885 2.531252 0.000000 1.481366 5.094755 2.578414 2.589987 2.953217 1.532603 1.541394 0.000000 4.899023 1.474430 1.566933 3.976768 2.530111 2.513835 4.347419 3.902040 0.000000 4.511756 3.002994 1.550318 3.410891 2.595472 2.567045 3.907469 3.232469 2.514642 0.000000 4.563583 5.212764 3.405570 1.555437 2.602857 3.901644 2.560800 3.227140 4.836714 3.425970 0.000000 5.002833 5.314440 3.967093 1.554050 2.520188 4.354190 2.530241 3.919165 4.965584 4.819245 2.504736 0.000000 4.554060 3.059731 2.166771 2.160808 1.113067 2.862410 2.857857 3.423978 2.575737 3.501959 3.505289 2.566400 0.000000 5.344155 2.743306 2.190338 2.190838 1.108307 3.500557 3.500685 3.934555 2.855068 2.732175 2.744696 2.832636 1.783137 0.000000 2.615140 4.207180 2.199515 4.058573 3.513497 1.107059 3.486927 2.165602 2.831651 2.725115 4.707495 5.435576 3.872656 4.347703 0.000000 2.575631 4.043087 2.197123 3.407936 2.859360 1.110359 2.758242 2.139751 2.642969 3.513131 4.576545 4.430204 2.730421 3.883848 1.782971 0.000000 2.663268 5.443346 3.404495 2.194902 2.857707 2.762429 1.109639 2.149975 4.417927 4.581250 3.507246 2.664523 2.723816 3.881461 3.754154 2.523404 0.000000 2.769765 6.362641 4.055795 2.192977 3.510732 3.497004 1.111309 2.189035 5.434131 4.718066 2.705112 2.835978 3.864763 4.342135 4.331299 3.759827 1.786554 0.000000 2.120050 5.383089 2.868053 2.877223 3.340282 2.183035 2.186680 1.111408 4.326634 2.951474 2.940162 4.332751 4.077282 4.123338 2.505207 3.074190 3.079432 2.520540 0.000000 4.821015 2.167716 2.184211 4.136162 2.783383 2.646663 4.315634 4.024752 1.117028 3.474516 5.277277 4.908307 2.378940 3.304416 3.092573 2.290807 4.101917 5.426268 4.697593 0.000000 5.037765 2.098330 2.180769 4.821249 3.487691 2.740651 4.991961 4.224488 1.107621 2.692969 5.552963 5.946939 3.623732 3.831614 2.602274 2.950800 5.104628 6.046154 4.551152 1.785312 0.000000 4.323508 4.007271 2.227961 3.174647 2.883706 2.899367 3.633409 3.011540 3.509639 1.101861 2.769766 4.646059 3.930061 3.043106 3.112249 3.948815 4.513412 4.228694 2.405986 4.365146 3.734168 0.000000 4.634603 3.387237 2.192984 4.373855 3.549621 2.777550 4.602696 3.603668 2.761739 1.107622 4.407631 5.826247 4.329257 3.772233 2.474635 3.723026 5.223796 5.400882 3.278582 3.733784 2.471303 1.781804 0.000000 5.564815 2.595571 2.180531 3.848815 2.854785 3.515067 4.671306 4.228958 2.700771 1.104348 3.749122 5.066484 3.730297 2.549650 3.729852 4.335427 5.311875 5.482868 3.962370 3.754714 2.976241 1.793024 1.788250 0.000000 5.561193 5.003041 3.698866 2.204620 2.789180 4.554787 3.524745 4.155049 4.948055 3.530513 1.106123 2.821543 3.708166 2.470696 5.336000 5.231677 4.365578 3.766475 3.850761 5.492322 5.714830 2.983173 4.584123 3.515350 0.000000 4.888487 6.284299 4.425676 2.196580 3.547926 4.709070 2.871796 3.753825 5.873460 4.483387 1.107184 2.657507 4.306976 3.727272 5.520717 5.310569 3.783452 2.576424 3.452606 6.225953 6.594933 3.733101 5.414956 4.836775 1.788457 0.000000 4.215006 5.273266 3.260889 2.230626 2.983645 3.621473 2.785717 2.905030 4.777907 2.916052 1.102656 3.492586 4.003031 3.209619 4.214150 4.494365 3.854917 2.931304 2.275629 5.353794 5.298723 2.016568 3.746622 3.405281 1.783530 1.780737 0.000000 5.970634 5.215049 4.319753 2.205889 2.777123 5.029584 3.507454 4.766716 5.178147 5.008374 2.752045 1.107029 2.874974 2.640239 6.083601 5.170354 3.709336 3.837735 5.060056 5.224197 6.212913 4.879046 6.082693 5.014255 2.615321 2.970367 3.813328 0.000000 5.055595 5.307382 4.144080 2.209544 2.755293 4.395433 2.781785 4.150232 4.889268 5.271868 3.489240 1.106449 2.332359 3.217329 5.502391 4.191750 2.453051 3.232790 4.801141 4.587226 5.896744 5.280213 6.208096 5.551165 3.832365 3.699688 4.381429 1.789812 0.000000 5.197411 6.382510 4.841831 2.207656 3.502721 5.025296 2.783787 4.278723 5.964262 5.585851 2.744938 1.106902 3.614296 3.839103 6.076202 5.126172 2.970347 2.638895 4.608459 5.903086 6.896569 5.234849 6.570657 5.905961 3.198616 2.428199 3.728109 1.788615 1.789960 0.000000 0.991593 7.053286 4.575738 4.124252 4.847137 3.274681 2.642205 2.027234 5.767689 5.159055 4.627952 5.110800 5.139166 5.854698 3.541524 3.475674 2.895515 2.499303 2.405367 5.704498 5.966218 4.789388 5.354463 6.196202 5.698513 4.728179 4.302204 6.122858 5.242620 5.091566 0.000000 6.597189 1.022572 2.973275 4.401649 2.881204 4.305395 5.335807 5.408397 2.119252 3.629818 5.171011 4.884703 2.737088 2.470767 4.853831 4.360540 5.374975 6.363148 5.777995 2.448196 2.976219 4.508012 4.213138 3.170892 4.873609 6.182894 5.441144 4.656382 4.802546 5.983562 7.349949 0.000000 6.998219 1.021575 3.399673 5.554261 4.004891 4.597407 6.270423 5.932084 2.122443 3.672726 6.180691 6.327927 4.029648 3.736086 4.762646 4.746312 6.373968 7.330029 6.195287 2.723793 2.302221 4.729620 3.813907 3.190364 5.934636 7.264417 6.172443 6.199367 6.285200 7.400711 7.855243 1.699524 0.000000 1.0573324 0.7399802 0.5508452 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6339 LenP2D= 21775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.65D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.532585839061 -522.626750042371 -0.094164203310 -522.901353010348 -0.274602967977 -522.903720099186 -0.002367088838 -522.906342698358 -0.002622599171 -522.906417804866 -0.000075106508 -522.906422845920 -0.000005041054 -522.906692089663 -0.000269243743 -522.906692555354 -0.000000465691 -522.906692582824 -0.000000027470 -522.906692668544 -0.000000085720 -522.906692669083 -0.000000000539 -522.906692669232 -0.000000000149 -522.906692669247 -0.000000000015 -522.906692669241 0.000000000006 -522.906692669 15 5.208318036643e+02 -2.844784662474e+03 9.872017252804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 4160749568 MDV= 4073483747 LenX= 4073483747 LenY= 4073457062 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27370304e-01 -6.32649809e-01 -2.58753081e-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 8 7 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 -0.001796395 0.031957150 -0.015669800 -0.020193276 -0.012770779 0.001200368 -0.003282051 0.001610258 0.003121376 0.004169244 -0.007552852 -0.000960666 0.004154665 0.003414331 -0.001663715 0.002677363 0.003656223 -0.001583521 -0.005032186 -0.005481459 0.000703661 -0.008416607 -0.015257165 -0.001104775 0.009774147 0.005645804 -0.000958728 0.002316413 -0.000295798 0.006993980 0.001042726 0.000565036 0.002908378 -0.001498693 0.001320770 -0.000788982 0.000654347 0.001007458 -0.008524292 -0.003060900 -0.003805181 0.004611771 -0.002715273 0.004075521 0.004966318 0.002783483 -0.001152080 -0.007586662 -0.003188780 0.002865772 -0.006385765 0.007363899 -0.002781271 0.005181439 -0.003828657 -0.006364625 0.012308993 0.010279730 0.006546247 -0.012799796 -0.001203668 0.005480105 0.004166622 0.008333375 0.001062230 0.003865097 -0.005406301 0.003886953 -0.000618403 -0.004144893 -0.003097649 -0.001069553 -0.004199799 -0.004934969 0.001537703 0.006881029 -0.002203659 -0.000597701 -0.003180902 0.005755684 0.005284153 -0.003292360 -0.006185909 0.001625137 -0.001271880 0.001780947 -0.006831870 0.006596849 -0.000990932 0.001944093 0.016217954 0.001612650 0.002991292 0.005581011 -0.010807201 0.000820749 -0.013113613 0.001438389 0.002913101 0.031957150 0.006807001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.918356670184 -522.918386083771 -0.000029413587 -522.918385818327 0.000000265444 -522.918466844606 -0.000081026280 -522.918467298734 -0.000000454128 -522.918467256286 0.000000042449 -522.918467346405 -0.000000090120 -522.918467347137 -0.000000000732 -522.918467347192 -0.000000000055 -522.918467347197 -0.000000000005 -522.918467347 10 5.201051543276e+02 -2.824370089026e+03 9.775633424630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 4160749568 MDV= 4073483747 LenX= 4073483747 LenY= 4073457062 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= 13203 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 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 -18.746126 -13.967544 -9.937159 -9.911974 -9.910095 -9.899921 -9.885154 -9.881408 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13238 0.85942 0.94566 0.92838 1.00817 1.12398 1.29705 0.23383 0.41918 0.50123 1.15924 0.83127 0.82469 0.76129 0.93690 0.94477 1.20903 0.18148 0.19544 0.54689 1.17441 0.81397 0.72431 0.48753 0.85535 0.84642 0.85507 -0.06661 -0.05091 -0.07780 1.17441 0.81399 0.72375 0.49753 0.85165 0.85056 0.85002 -0.00202 -0.03798 -0.05845 1.17433 0.81407 0.71821 0.69130 0.86309 0.88576 0.89961 0.11478 0.16689 0.20168 1.17428 0.81410 0.72230 0.65510 0.86336 0.89174 0.91217 0.09009 0.15959 0.20886 1.17432 0.81411 0.72302 0.65313 0.88529 0.86473 0.90706 0.17574 0.08799 0.19199 1.17446 0.81403 0.73999 0.55727 0.85561 0.76245 0.91567 0.07296 0.02818 0.18586 1.17439 0.81416 0.72970 0.65588 0.85743 0.83950 0.91109 0.13974 0.13272 0.25802 1.17425 0.81424 0.72308 0.71231 0.91957 0.92340 0.86489 0.22854 0.24156 0.15690 1.17427 0.81424 0.72401 0.70905 0.91415 0.91334 0.87336 0.22523 0.23826 0.15256 1.17429 0.81422 0.72527 0.71427 0.90866 0.88965 0.89711 0.22800 0.18636 0.21117 0.51410 0.30418 0.51361 0.27282 0.51306 0.26700 0.51072 0.28790 0.51080 0.28120 0.51387 0.30313 0.51982 0.27285 0.51539 0.28231 0.51652 0.27067 0.51671 0.27404 0.51160 0.29090 0.50642 0.24520 0.51083 0.27578 0.51145 0.28262 0.51551 0.27178 0.51069 0.27677 0.51196 0.27600 0.51121 0.27885 0.49120 0.18148 0.50323 0.22483 0.50298 0.21853 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 O N 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 -0.449284 -0.591005 0.438257 0.336546 -0.529734 -0.491595 -0.477378 -0.106472 -0.512626 -0.758723 -0.738475 -0.748992 0.181728 0.213570 0.219944 0.201383 0.208003 0.182996 0.207334 0.202302 0.212808 0.209256 0.197499 0.248378 0.213382 0.205931 0.212707 0.212540 0.212036 0.209938 0.327311 0.271941 0.278495 0.00000 -6.03609673e-02 -6.50421671e-01 -1.43371970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1534 -1.6532 -0.3644 1.6998 -66.3137 -83.1180 -77.5292 -0.7744 5.7223 3.7297 9.3399 -7.4643 -1.8756 -0.7744 5.7223 3.7297 -6.2089 -13.1806 -6.6601 -11.3653 15.7519 -9.5794 -0.3921 3.3810 5.1483 -1.1545 -1305.9156 -1126.5584 -474.4853 79.5104 48.1736 12.5925 11.6446 -12.1925 0.6545 -405.3036 -353.2659 -260.2209 24.1041 13.9184 13.1394 0 -522.9184673 6.791E-9 5.725E-5 6.9439964,-5.5495581,-1.3944383,-0.5757499,4.2543822,2.7729229 C01 [X(C10H21N1O1)] -0.060361 -0.6504217 -0.143372 @ 0.000166819 0.000165160 -0.000088928 -0.000045746 0.000045537 -0.000163170 -0.000055283 0.000008298 -0.000042158 -0.000062167 -0.000069953 0.000077755 0.000027116 0.000041177 -0.000000100 0.000071924 0.000031227 0.000033295 0.000018503 0.000148902 -0.000016660 -0.000135446 -0.000287330 0.000089633 0.000068639 -0.000074075 0.000085554 -0.000006113 -0.000006488 -0.000098284 -0.000013032 0.000068135 -0.000079103 0.000009459 -0.000011413 0.000017290 -0.000007241 -0.000009972 0.000017734 0.000018514 -0.000004944 -0.000009118 0.000001918 -0.000019149 -0.000018706 -0.000008234 0.000013124 0.000015328 0.000015472 -0.000036580 0.000036198 -0.000028362 -0.000005412 -0.000018869 -0.000001046 0.000021018 -0.000037585 -0.000016562 0.000017583 0.000012718 0.000021407 -0.000004355 -0.000033691 -0.000027505 0.000001241 0.000013875 0.000007168 -0.000000084 0.000016030 0.000015442 0.000018284 0.000026072 0.000003121 -0.000005651 0.000008156 -0.000013874 0.000004099 0.000027416 0.000007627 -0.000026762 0.000016523 0.000005845 0.000002872 -0.000007817 0.000011608 -0.000016037 0.000008600 -0.000013570 -0.000005263 -0.000001903 -0.000054735 0.000019759 0.000016648 -0.000021370 0.000029521 0.000069712 0.000039704 -0.000052469 0.000027554 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,6,5,9,8,4,3,2,1/E:(1,2)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6s7;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000085889 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,7,6,5,9,8,4,3,2,1/E:(1,2)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6s7;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30917.inp" -scrdir="/scratch/" chk=000085889-Freq.chk nprocshared=8 mem=31GB #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 000085889 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 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000241 0.000064 0.030971 0.004666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.7831352852 162 372 162 48 48 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 33 33 33 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,6,5,9,8,4,3,2,1/E:(1,2)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6s7;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242806 0.000000 3.826761 2.541626 0.000000 3.891075 4.541257 2.686784 0.000000 4.304200 2.989587 1.562974 1.565361 0.000000 2.403387 3.857672 1.555583 3.040477 2.546835 0.000000 2.491308 5.313089 3.034389 1.558956 2.546885 2.531252 0.000000 1.481366 5.094755 2.578414 2.589987 2.953217 1.532603 1.541394 0.000000 4.899024 1.474430 1.566933 3.976768 2.530111 2.513836 4.347420 3.902040 0.000000 4.511756 3.002995 1.550318 3.410891 2.595472 2.567045 3.907469 3.232469 2.514642 0.000000 4.563582 5.212764 3.405570 1.555437 2.602857 3.901643 2.560799 3.227140 4.836714 3.425970 0.000000 5.002832 5.314440 3.967093 1.554050 2.520187 4.354189 2.530240 3.919164 4.965584 4.819245 2.504736 0.000000 4.554059 3.059731 2.166772 2.160809 1.113067 2.862410 2.857857 3.423978 2.575738 3.501959 3.505290 2.566400 0.000000 5.344154 2.743306 2.190337 2.190837 1.108307 3.500556 3.500685 3.934554 2.855068 2.732175 2.744695 2.832635 1.783138 0.000000 2.615140 4.207180 2.199515 4.058573 3.513497 1.107059 3.486927 2.165602 2.831652 2.725115 4.707495 5.435576 3.872656 4.347703 0.000000 2.575631 4.043087 2.197123 3.407936 2.859359 1.110360 2.758242 2.139751 2.642970 3.513131 4.576545 4.430204 2.730421 3.883848 1.782972 0.000000 2.663268 5.443346 3.404495 2.194902 2.857706 2.762429 1.109640 2.149974 4.417927 4.581250 3.507246 2.664523 2.723816 3.881461 3.754154 2.523403 0.000000 2.769765 6.362641 4.055795 2.192978 3.510732 3.497003 1.111309 2.189035 5.434132 4.718066 2.705113 2.835978 3.864763 4.342135 4.331300 3.759827 1.786554 0.000000 2.120050 5.383089 2.868053 2.877223 3.340282 2.183033 2.186680 1.111409 4.326634 2.951473 2.940162 4.332751 4.077282 4.123337 2.505206 3.074190 3.079432 2.520540 0.000000 4.821016 2.167716 2.184212 4.136163 2.783383 2.646664 4.315635 4.024752 1.117027 3.474516 5.277277 4.908306 2.378940 3.304416 3.092574 2.290808 4.101917 5.426268 4.697592 0.000000 5.037765 2.098331 2.180769 4.821249 3.487692 2.740652 4.991962 4.224488 1.107621 2.692969 5.552963 5.946939 3.623732 3.831615 2.602274 2.950800 5.104628 6.046155 4.551152 1.785312 0.000000 4.323508 4.007272 2.227961 3.174647 2.883707 2.899367 3.633409 3.011541 3.509640 1.101861 2.769765 4.646058 3.930061 3.043106 3.112249 3.948815 4.513413 4.228695 2.405985 4.365146 3.734168 0.000000 4.634603 3.387237 2.192984 4.373854 3.549621 2.777550 4.602696 3.603669 2.761738 1.107622 4.407631 5.826247 4.329257 3.772233 2.474634 3.723026 5.223796 5.400882 3.278582 3.733784 2.471303 1.781805 0.000000 5.564816 2.595572 2.180530 3.848815 2.854785 3.515067 4.671306 4.228958 2.700771 1.104349 3.749122 5.066484 3.730297 2.549650 3.729852 4.335427 5.311875 5.482869 3.962370 3.754714 2.976241 1.793024 1.788250 0.000000 5.561193 5.003040 3.698866 2.204620 2.789180 4.554786 3.524744 4.155048 4.948055 3.530512 1.106123 2.821543 3.708166 2.470695 5.335999 5.231676 4.365578 3.766475 3.850760 5.492321 5.714830 2.983172 4.584123 3.515349 0.000000 4.888487 6.284299 4.425676 2.196580 3.547927 4.709069 2.871795 3.753825 5.873460 4.483388 1.107185 2.657506 4.306976 3.727272 5.520717 5.310569 3.783453 2.576424 3.452606 6.225953 6.594934 3.733101 5.414956 4.836776 1.788458 0.000000 4.215007 5.273267 3.260889 2.230626 2.983645 3.621473 2.785718 2.905030 4.777907 2.916052 1.102656 3.492586 4.003032 3.209618 4.214150 4.494365 3.854917 2.931305 2.275630 5.353794 5.298724 2.016567 3.746622 3.405281 1.783529 1.780738 0.000000 5.970634 5.215048 4.319753 2.205889 2.777123 5.029583 3.507454 4.766716 5.178147 5.008374 2.752046 1.107029 2.874974 2.640239 6.083601 5.170354 3.709336 3.837735 5.060056 5.224197 6.212914 4.879046 6.082693 5.014255 2.615321 2.970367 3.813328 0.000000 5.055595 5.307382 4.144080 2.209544 2.755294 4.395433 2.781784 4.150231 4.889268 5.271868 3.489241 1.106449 2.332359 3.217329 5.502391 4.191749 2.453051 3.232790 4.801141 4.587226 5.896744 5.280213 6.208096 5.551165 3.832365 3.699688 4.381430 1.789812 0.000000 5.197411 6.382510 4.841831 2.207656 3.502721 5.025295 2.783786 4.278722 5.964262 5.585851 2.744938 1.106902 3.614297 3.839103 6.076202 5.126172 2.970347 2.638895 4.608459 5.903086 6.896570 5.234848 6.570657 5.905961 3.198615 2.428198 3.728109 1.788615 1.789960 0.000000 0.991592 7.053287 4.575738 4.124251 4.847137 3.274681 2.642205 2.027234 5.767690 5.159055 4.627952 5.110799 5.139166 5.854697 3.541524 3.475674 2.895515 2.499302 2.405368 5.704499 5.966219 4.789388 5.354463 6.196202 5.698513 4.728179 4.302205 6.122857 5.242619 5.091565 0.000000 6.597189 1.022571 2.973274 4.401649 2.881204 4.305395 5.335807 5.408397 2.119252 3.629818 5.171011 4.884703 2.737088 2.470767 4.853831 4.360540 5.374975 6.363149 5.777994 2.448195 2.976219 4.508012 4.213138 3.170892 4.873608 6.182894 5.441144 4.656382 4.802547 5.983562 7.349949 0.000000 6.998220 1.021576 3.399673 5.554261 4.004892 4.597408 6.270424 5.932085 2.122443 3.672726 6.180692 6.327927 4.029649 3.736086 4.762647 4.746312 6.373969 7.330030 6.195287 2.723793 2.302222 4.729620 3.813907 3.190364 5.934636 7.264418 6.172443 6.199367 6.285200 7.400711 7.855244 1.699523 0.000000 C10H21NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,6,5,9,8,4,3,2,1/E:(1,2)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6s7;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0573326 0.7399801 0.5508452 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= 6555 NPrTT= 32193 LenC2= 6339 LenP2D= 21775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.65D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.564490235356 -522.652607346038 -0.088117110682 -522.912370704717 -0.259763358679 -522.914660582030 -0.002289877313 -522.918136550926 -0.003475968897 -522.918278635890 -0.000142084964 -522.918282728619 -0.000004092729 -522.918447395082 -0.000164666463 -522.918447951695 -0.000000556613 -522.918447950538 0.000000001157 -522.918448053920 -0.000000103382 -522.918448054542 -0.000000000622 -522.918448054777 -0.000000000235 -522.918448054797 -0.000000000020 -522.918448054783 0.000000000014 -522.918448055 15 5.201052871071e+02 -2.824370202007e+03 9.775633315597e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431390. IVT= 99892 IEndB= 99892 NGot= 4160749568 MDV= 4073483471 LenX= 4073483471 LenY= 4073456786 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341014. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.47D-15 1.00D-09 XBig12= 1.03D+02 1.82D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 6.88D+00 4.86D-01. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 1.26D-02 1.09D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 2.61D-06 1.11D-04. 39 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 9.22D-11 9.69D-07. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 2.93D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.655 -0.733 116.624 -0.934 -0.080 102.205 188.477 2.729 184.010 -1.522 -2.582 171.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.500S 2017-06-14T02:12:25.000+02:00 -18.74613 -13.96755 -9.93716 -9.91197 -9.91009 -9.89992 -9.88516 -9.88140 -9.87829 -9.87771 -9.87737 -9.86341 -0.91184 -0.79482 -0.75400 -0.70635 -0.66656 -0.61371 -0.60358 -0.60002 -0.58681 -0.52483 -0.49213 -0.46120 -0.44134 -0.43181 -0.41271 -0.40151 -0.39679 -0.38743 -0.37550 -0.36330 -0.34887 -0.34530 -0.32873 -0.32222 -0.31413 -0.30923 -0.30575 -0.29303 -0.28815 -0.27896 -0.26935 -0.26125 -0.25731 -0.24545 -0.20517 -0.17043 0.04947 0.06146 0.07441 0.09509 0.09967 0.10821 0.11258 0.12323 0.12974 0.13443 0.13855 0.14137 0.14660 0.15323 0.15804 0.16631 0.17724 0.17801 0.18277 0.18635 0.18915 0.19523 0.20480 0.20956 0.22083 0.22369 0.23930 0.24619 0.25243 0.25824 0.26183 0.26978 0.28313 0.28966 0.30256 0.31358 0.32878 0.33808 0.34236 0.35290 0.37009 0.37815 0.38912 0.40053 0.40424 0.40602 0.41937 0.43068 0.44619 0.45121 0.46277 0.47049 0.48915 0.51906 0.52371 0.53858 0.54971 0.55458 0.56868 0.59998 0.61931 0.64324 0.68216 0.68740 0.72166 0.78810 0.80495 0.82648 0.85330 0.85813 0.90102 0.92934 0.94222 0.96019 0.96670 0.98332 1.00063 1.02192 1.02478 1.04133 1.05810 1.06799 1.07694 1.10027 1.12685 1.13620 1.14724 1.17169 1.19564 1.20424 1.21664 1.23008 1.25557 1.27118 1.30485 1.31324 1.36477 1.40951 1.45594 1.46206 1.51526 1.76272 22.46517 22.56511 22.58708 22.64780 22.65341 22.66186 22.68671 22.70079 22.72250 22.73280 31.48506 41.54674 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 O N 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 -0.449285 -0.591032 0.438581 0.336829 -0.530054 -0.491689 -0.477432 -0.106503 -0.512601 -0.758801 -0.738467 -0.749003 0.181737 0.213590 0.219952 0.201399 0.208001 0.182999 0.207331 0.202292 0.212810 0.209248 0.197501 0.248383 0.213367 0.205915 0.212683 0.212535 0.212029 0.209927 0.327311 0.271950 0.278498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.121974 -0.040584 0.438581 0.336829 -0.134726 -0.070338 -0.086432 0.100828 -0.097500 -0.103669 -0.106502 -0.114512 0.00000 -6.98219389e-02 -6.51238520e-01 -1.35069976e-01 1.27655324e+02 -7.33199879e-01 1.16623536e+02 -9.33680935e-01 -7.97988268e-02 1.02205125e+02 -9.5727 0.0008 0.0008 0.0009 4.7389 18.4698 99.0821 114.7092 123.7855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.0426 114.6897 123.7445 153.7588 170.5479 176.6052 218.8837 221.0800 230.7842 266.1526 277.3260 297.5861 304.9395 326.3084 341.5039 361.0020 392.4729 408.7091 446.4405 446.8268 481.1791 518.6987 543.4022 615.5853 764.5701 779.4514 857.7259 868.4185 873.6849 888.9270 910.0227 924.0040 938.1369 954.5880 967.5956 977.6955 1007.8332 1018.3494 1058.5073 1063.5243 1091.0540 1105.2353 1111.0883 1147.3985 1188.8659 1198.4406 1226.8169 1240.4401 1262.4802 1278.4541 1282.0921 1299.4421 1309.9506 1331.2408 1340.2362 1353.8117 1358.0323 1372.5084 1382.1885 1393.0546 1397.5738 1452.6414 1455.6994 1461.2132 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