Gaussian 09 GINC-KIMIK2072 CBGUSER 000276993 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,9,11,12,10,8,5,4,6,3,7,2,1/E:(3,4)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1s6;s5;s3;s8;s7;s7;s10;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7188.inp" -scrdir="/scratch/" chk=000276993.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 000276993 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 35 3 6 21 4 9 14 5 15 16 8 17 18 7 19 20 11 12 10 22 23 24 25 26 13 27 28 29 30 31 32 33 34 36 37 38 1.4522 0.9703 1.4948 1.49 1.0253 1.5465 1.5396 1.1215 1.5339 1.1063 1.1068 1.5339 1.1065 1.1095 1.5555 1.1115 1.1105 1.5267 1.5262 1.5353 1.1068 1.1066 1.0951 1.0949 1.0945 1.5272 1.1075 1.1077 1.0985 1.094 1.0962 1.0939 1.0948 1.1006 1.0959 1.0956 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 6 2 2 2 4 4 9 3 3 3 5 5 15 4 4 4 8 8 17 2 2 2 7 7 19 1 1 1 6 6 11 5 5 5 10 10 22 3 3 3 24 24 25 8 8 8 13 13 27 7 7 7 29 29 30 7 7 7 32 32 33 10 10 10 36 36 37 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 13 13 13 13 13 13 35 6 21 21 4 9 14 9 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 6 11 12 11 12 12 10 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 111.8265 113.3496 110.229 109.5745 108.3406 113.4359 107.4597 109.8336 108.9771 108.6912 111.8901 110.2557 109.0665 109.9077 109.8218 105.7088 111.488 109.9407 109.4021 110.1025 110.2284 105.5062 109.8344 113.891 109.1674 108.6076 109.0966 106.1016 105.1705 103.051 109.7849 113.0132 112.2124 112.8678 111.4022 109.9589 110.0697 109.7351 109.7778 105.7418 111.2639 111.6005 112.0415 107.0081 107.2044 107.453 111.7577 109.8494 109.7997 109.7247 109.7278 105.8083 110.378 111.7245 111.3337 108.0501 106.3298 108.8229 112.3383 111.6173 110.2315 108.0491 106.3539 108.0161 111.588 111.1826 111.6032 107.4258 107.3756 107.439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 6 6 6 21 21 21 3 3 3 21 21 21 2 2 2 9 9 9 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 5 5 5 22 22 22 23 23 23 8 8 8 27 27 27 28 28 28 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 11 12 4 9 14 4 9 14 7 19 20 7 19 20 5 15 16 5 15 16 5 15 16 24 25 26 24 25 26 24 25 26 8 17 18 8 17 18 8 17 18 10 22 23 10 22 23 10 22 23 1 11 12 1 11 12 1 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 27 28 13 27 28 13 27 28 36 37 38 36 37 38 36 37 38 -80.8273 160.5754 40.0899 172.5047 -65.2674 54.8976 -64.2663 57.9616 178.1266 -168.3994 69.5432 -48.8229 68.0124 -54.045 -172.4112 -66.127 56.5179 172.1693 169.4709 -67.8843 47.7671 50.5049 173.1498 -71.1988 179.1097 59.6596 -60.892 -59.4953 -178.9455 60.5029 59.6462 -59.8039 179.6444 -179.7876 -57.3925 58.0302 57.3697 179.7649 -64.8124 -58.5192 63.8759 179.2986 179.9947 -58.1218 57.9807 57.6926 179.5761 -64.3214 -58.3007 63.5828 179.6853 -176.8685 -65.1919 63.821 -51.7178 59.9588 -171.0283 63.5118 175.1884 -55.7987 -54.4552 -174.7077 63.3897 -167.4294 72.3181 -49.5845 63.8956 -56.3569 -178.2596 -59.1579 62.3857 -177.5741 57.4122 178.9558 -61.004 -173.4991 -51.9555 68.0847 179.9185 -58.0476 57.9152 57.9054 179.9393 -64.0978 -57.8989 64.135 -179.9021 -60.0663 -179.9827 60.0738 177.8282 57.9118 -62.0317 61.9782 -57.9382 -177.8817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 8256 NPrTT= 40251 LenC2= 7488 LenP2D= 24133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00250 0.00259 0.00292 0.00305 0.00319 0.00375 0.00406 0.00411 0.00451 0.00490 0.00619 0.01752 0.03410 0.03446 0.03459 0.03472 0.03748 0.04104 0.04410 0.04699 0.04747 0.04768 0.04791 0.04825 0.05407 0.05472 0.05482 0.05496 0.05563 0.05600 0.05628 0.05710 0.05776 0.06051 0.06079 0.06881 0.08405 0.08415 0.08437 0.08556 0.09247 0.11979 0.12260 0.12282 0.12307 0.12405 0.13136 0.15354 0.15911 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16040 0.16118 0.16263 0.16430 0.16873 0.17618 0.19452 0.21875 0.21893 0.22016 0.22424 0.22858 0.24144 0.27148 0.28459 0.28914 0.28952 0.29060 0.29478 0.29666 0.29945 0.30374 0.31476 0.31878 0.32473 0.32565 0.32731 0.32850 0.32870 0.32942 0.32954 0.32974 0.32983 0.33146 0.33369 0.33706 0.33879 0.34126 0.34147 0.34161 0.34197 0.34236 0.34253 0.34284 0.34338 0.34452 0.35413 0.38570 0.43649 0.52821 RFO step: Lambda=-7.99316766D-08. 1 2 3 0.00219195 0.00000228 0.00000000 0.00000111 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.81722 1.87472 2.81265 2.79290 1.94683 2.92568 2.93656 2.09888 2.91814 2.10181 2.09567 2.91880 2.09872 2.09269 2.94322 2.10757 2.09772 2.90379 2.91090 2.92214 2.09883 2.09924 2.09087 2.08909 2.09316 2.91769 2.09639 2.09617 2.08523 2.08673 2.08787 2.09450 2.08662 2.08616 2.09105 2.08947 2.09113 1.89173 2.03725 1.93082 1.94834 1.90943 1.98416 1.85454 1.93783 1.88507 1.88837 1.99081 1.89727 1.89462 1.91145 1.91266 1.85183 1.97376 1.90443 1.89617 1.90639 1.92219 1.85720 1.96672 1.99438 1.87514 1.86613 1.89176 1.86509 1.87698 1.81531 1.92577 1.94694 1.94133 1.95208 1.97744 1.90780 1.91273 1.90456 1.90452 1.85262 1.93918 1.94247 1.93050 1.88236 1.88239 1.88466 1.97310 1.90439 1.90439 1.91184 1.91262 1.85365 1.91561 1.93293 1.92793 1.89335 1.88367 1.90936 1.93478 1.93212 1.91638 1.88963 1.87821 1.91170 1.93683 1.94694 1.93674 1.88142 1.87773 1.88140 -1.19416 3.02220 0.92606 2.97917 -1.12679 0.94820 -1.05097 1.12626 -3.08194 -2.73190 1.41656 -0.64936 1.30664 -0.82808 -2.89400 -1.13784 1.00045 3.00747 2.94141 -1.20348 0.80353 0.87367 3.01196 -1.26421 3.04671 0.94869 -1.14640 -1.07458 3.11059 1.01550 0.99118 -1.10685 3.08125 3.06181 -1.09593 0.92210 0.93129 3.05674 -1.20842 -1.09339 1.03205 3.05009 3.11770 -1.03746 0.98614 0.99336 3.12138 -1.13820 -1.04033 1.08769 3.11130 -3.03658 -1.05663 1.13613 -0.83122 1.14872 -2.94170 1.17374 -3.12950 -0.93674 -0.99469 -3.08475 1.08027 -3.01281 1.18031 -0.93785 1.08357 -1.00649 -3.12465 -0.99551 1.10183 -3.06846 1.08607 -3.09977 -0.98688 -3.00721 -0.90987 1.20303 3.13400 -1.01724 1.00105 1.00417 3.13611 -1.12878 -1.01305 1.11889 3.13719 -1.04689 3.13806 1.03991 3.10853 1.01029 -1.08786 1.08145 -1.01679 -3.11494 -0.00006 0.00008 0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 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 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 -0.00023 0.00003 0.00008 0.00017 0.00012 0.00004 -0.00011 -0.00003 -0.00007 0.00003 0.00002 -0.00005 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00009 -0.00001 -0.00003 0.00004 0.00002 0.00005 0.00003 0.00005 -0.00005 0.00002 0.00002 0.00004 0.00000 0.00005 0.00005 0.00009 -0.00003 0.00005 0.00003 0.00004 -0.00007 -0.00017 -0.00014 -0.00011 0.00002 0.00001 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00011 0.00006 -0.00007 -0.00006 0.00009 0.00003 0.00005 -0.00005 -0.00009 0.00002 -0.00008 -0.00001 -0.00003 0.00020 0.00005 0.00015 -0.00002 -0.00005 -0.00005 -0.00007 -0.00009 0.00001 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0.00001 0.00214 0.00212 0.00232 0.00048 0.00045 0.00050 -0.00009 -0.00011 -0.00007 -0.00072 -0.00077 -0.00071 -0.00026 -0.00031 -0.00025 -0.00019 -0.00014 -0.00017 -0.00008 -0.00003 -0.00006 -0.00017 -0.00012 -0.00015 -0.00037 -0.00044 -0.00036 -0.00039 -0.00047 -0.00039 -0.00038 -0.00045 -0.00037 0.00069 0.00064 0.00060 0.00065 0.00060 0.00056 0.00063 0.00058 0.00054 0.00026 0.00027 0.00026 0.00031 0.00033 0.00031 0.00037 0.00039 0.00037 0.00009 0.00003 -0.00005 0.00016 0.00010 0.00003 0.00033 0.00027 0.00019 0.00064 0.00076 0.00074 0.00056 0.00067 0.00065 0.00052 0.00064 0.00062 -0.00002 -0.00022 -0.00005 0.00018 -0.00002 0.00016 0.00017 -0.00003 0.00015 0.00022 0.00023 0.00020 0.00017 0.00018 0.00014 0.00020 0.00021 0.00018 -0.00006 -0.00009 -0.00011 -0.00005 -0.00008 -0.00010 -0.00005 -0.00008 -0.00010 -0.00036 0.00014 0.00011 0.00004 0.00010 -0.00006 -0.00010 0.00000 -0.00005 0.00001 0.00003 -0.00002 0.00006 -0.00003 0.00003 0.00002 0.00001 0.00016 0.00018 0.00000 0.00002 0.00000 0.00002 0.00000 0.00006 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00005 0.00005 0.00004 -0.00005 0.00003 0.00002 0.00002 -0.00014 -0.00039 -0.00017 -0.00035 0.00005 -0.00010 -0.00004 0.00004 -0.00005 0.00010 0.00000 0.00002 -0.00005 0.00006 -0.00009 0.00006 -0.00002 -0.00010 0.00014 0.00000 0.00006 -0.00009 -0.00019 0.00010 -0.00033 0.00004 0.00016 0.00024 0.00017 0.00004 -0.00001 -0.00004 0.00004 -0.00019 -0.00006 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00006 0.00000 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00010 -0.00020 0.00017 0.00007 0.00003 0.00004 -0.00009 -0.00012 0.00008 -0.00004 0.00003 0.00013 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00196 0.00191 0.00211 -0.00004 -0.00003 0.00001 -0.00105 -0.00104 -0.00100 -0.00191 -0.00190 -0.00204 -0.00097 -0.00096 -0.00111 -0.00031 -0.00021 -0.00015 -0.00024 -0.00014 -0.00008 -0.00035 -0.00026 -0.00020 -0.00013 -0.00021 -0.00015 -0.00011 -0.00019 -0.00013 -0.00009 -0.00016 -0.00010 0.00179 0.00170 0.00162 0.00171 0.00163 0.00154 0.00165 0.00156 0.00148 0.00053 0.00054 0.00057 0.00068 0.00068 0.00071 0.00075 0.00075 0.00078 -0.00016 -0.00003 -0.00028 -0.00012 0.00001 -0.00024 0.00025 0.00038 0.00014 0.00136 0.00147 0.00144 0.00115 0.00126 0.00123 0.00128 0.00138 0.00136 -0.00047 -0.00065 -0.00051 -0.00024 -0.00042 -0.00028 -0.00040 -0.00059 -0.00044 0.00021 0.00020 0.00018 0.00018 0.00017 0.00015 0.00015 0.00014 0.00012 -0.00007 -0.00009 -0.00010 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00008 2.81686 1.87486 2.81276 2.79294 1.94694 2.92562 2.93646 2.09888 2.91809 2.10183 2.09570 2.91879 2.09878 2.09265 2.94325 2.10759 2.09774 2.90395 2.91108 2.92214 2.09884 2.09924 2.09089 2.08909 2.09322 2.91770 2.09639 2.09617 2.08525 2.08669 2.08791 2.09455 2.08666 2.08611 2.09108 2.08949 2.09116 1.89159 2.03686 1.93065 1.94799 1.90948 1.98406 1.85450 1.93787 1.88503 1.88847 1.99082 1.89729 1.89457 1.91151 1.91256 1.85189 1.97374 1.90433 1.89632 1.90639 1.92226 1.85711 1.96653 1.99448 1.87482 1.86617 1.89192 1.86533 1.87715 1.81535 1.92576 1.94690 1.94136 1.95190 1.97739 1.90785 1.91270 1.90456 1.90454 1.85263 1.93921 1.94244 1.93045 1.88242 1.88239 1.88466 1.97316 1.90434 1.90437 1.91183 1.91263 1.85366 1.91551 1.93273 1.92809 1.89342 1.88370 1.90939 1.93469 1.93200 1.91647 1.88959 1.87824 1.91183 1.93684 1.94692 1.93674 1.88144 1.87771 1.88141 -1.19220 3.02411 0.92817 2.97912 -1.12682 0.94821 -1.05202 1.12522 -3.08294 -2.73381 1.41466 -0.65140 1.30567 -0.82905 -2.89510 -1.13815 1.00024 3.00732 2.94117 -1.20362 0.80345 0.87331 3.01170 -1.26441 3.04657 0.94848 -1.14655 -1.07469 3.11040 1.01537 0.99109 -1.10701 3.08115 3.06360 -1.09423 0.92372 0.93301 3.05836 -1.20687 -1.09174 1.03362 3.05157 3.11824 -1.03692 0.98671 0.99404 3.12206 -1.13749 -1.03958 1.08845 3.11208 -3.03674 -1.05667 1.13586 -0.83135 1.14873 -2.94194 1.17399 -3.12912 -0.93660 -0.99333 -3.08329 1.08171 -3.01166 1.18157 -0.93662 1.08484 -1.00511 -3.12330 -0.99598 1.10118 -3.06897 1.08583 -3.10020 -0.98715 -3.00762 -0.91046 1.20258 3.13421 -1.01704 1.00123 1.00434 3.13628 -1.12863 -1.01291 1.11903 3.13730 -1.04696 3.13797 1.03981 3.10849 1.01023 -1.08793 1.08139 -1.01687 -3.11503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.009160 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.875104e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 35 3 6 21 4 9 14 5 15 16 8 17 18 7 19 20 11 12 10 22 23 24 25 26 13 27 28 29 30 31 32 33 34 36 37 38 1.4908 0.9921 1.4884 1.4779 1.0302 1.5482 1.554 1.1107 1.5442 1.1122 1.109 1.5446 1.1106 1.1074 1.5575 1.1153 1.1101 1.5366 1.5404 1.5463 1.1107 1.1109 1.1064 1.1055 1.1077 1.544 1.1094 1.1092 1.1035 1.1042 1.1049 1.1084 1.1042 1.1039 1.1065 1.1057 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 3 3 6 2 2 2 4 4 9 3 3 3 5 5 15 4 4 4 8 8 17 2 2 2 7 7 19 1 1 1 6 6 11 5 5 5 10 10 22 3 3 3 24 24 25 8 8 8 13 13 27 7 7 7 29 29 30 7 7 7 32 32 33 10 10 10 36 36 37 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 13 13 13 13 13 13 35 6 21 21 4 9 14 9 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 6 11 12 11 12 12 10 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 108.3882 116.7257 110.6278 111.6318 109.4025 113.684 106.2575 111.0297 108.0067 108.1958 114.0653 108.7057 108.5537 109.5177 109.5871 106.102 113.0879 109.1159 108.6428 109.2281 110.1335 106.4096 112.6847 114.2696 107.4378 106.9214 108.3901 106.8617 107.543 104.0095 110.3383 111.5512 111.2298 111.8461 113.2991 109.3091 109.5916 109.123 109.1208 106.147 111.1071 111.2951 110.6094 107.8515 107.8528 107.9831 113.0504 109.1136 109.1136 109.5403 109.5851 106.2063 109.7562 110.7487 110.462 108.4812 107.9261 109.3981 110.8548 110.7021 109.8007 108.2676 107.6133 109.5321 110.972 111.5512 110.9673 107.7974 107.586 107.7962 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 35 6 6 6 21 21 21 3 3 3 21 21 21 2 2 2 9 9 9 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 5 5 5 22 22 22 23 23 23 8 8 8 27 27 27 28 28 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 11 12 4 9 14 4 9 14 7 19 20 7 19 20 5 15 16 5 15 16 5 15 16 24 25 26 24 25 26 24 25 26 8 17 18 8 17 18 8 17 18 10 22 23 10 22 23 10 22 23 1 11 12 1 11 12 1 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 27 28 13 27 28 13 27 28 36 37 38 36 37 38 36 37 -68.4205 173.1592 53.0595 170.6937 -64.5602 54.3279 -60.2161 64.53 -176.582 -156.5265 81.1626 -37.2054 74.8651 -47.4458 -165.8138 -65.1933 57.3217 172.3151 168.5306 -68.9544 46.039 50.0575 172.5725 -72.4341 174.5635 54.3557 -65.6841 -61.5687 178.2235 58.1838 56.7902 -63.4176 176.5426 175.4288 -62.7921 52.8326 53.359 175.1381 -69.2372 -62.6467 59.1324 174.7571 178.6313 -59.4422 56.5017 56.9153 178.8418 -65.2143 -59.6063 62.3202 178.2641 -173.983 -60.5406 65.0957 -47.6255 65.8168 -168.5469 67.2502 -179.3074 -53.6711 -56.9916 -176.7433 61.895 -172.6212 67.627 -53.7346 62.0839 -57.6678 -179.0295 -57.0386 63.1304 -175.8097 62.2272 -177.6038 -56.5439 -172.3006 -52.1316 68.9283 179.5648 -58.2837 57.356 57.5345 179.6859 -64.6744 -58.0436 64.1079 179.7476 -59.9821 179.7976 59.5823 178.1056 57.8854 -62.33 61.9625 -58.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 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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 1.13229 0.85951 0.94000 0.91264 1.08354 1.33349 1.04581 0.36911 0.53397 0.24825 1.15942 0.83089 0.83530 0.79900 0.95442 1.13247 0.94066 0.16074 0.39929 0.10816 1.17440 0.81412 0.73123 0.55229 0.85195 0.82099 0.89806 0.00433 0.01114 0.17124 1.17430 0.81412 0.72454 0.62984 0.87019 0.89125 0.89761 0.10069 0.14823 0.19519 1.17428 0.81421 0.72422 0.60671 0.87692 0.88924 0.89824 0.05937 0.13994 0.16742 1.17438 0.81414 0.73328 0.63829 0.81881 0.89797 0.90317 0.08847 0.15157 0.20113 1.17451 0.81393 0.74973 0.44786 0.73394 0.89289 0.86954 -0.02475 -0.00785 0.06066 1.17430 0.81422 0.72523 0.60425 0.87763 0.88244 0.90015 0.08442 0.11374 0.17744 1.17423 0.81426 0.72619 0.68190 0.92295 0.88504 0.91639 0.23290 0.16011 0.23085 1.17429 0.81427 0.72496 0.59907 0.87122 0.88517 0.90344 0.06825 0.14221 0.17820 1.17421 0.81425 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,9,11,12,10,8,5,4,6,3,7,2,1/E:(3,4)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1s6;s5;s3;s8;s7;s7;s10;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791488 0.000000 4.969428 1.488389 0.000000 6.226296 2.478555 1.548202 0.000000 6.487568 3.072353 2.594479 1.544214 0.000000 2.459274 1.477940 2.525500 3.846337 4.374901 0.000000 1.490810 2.526965 3.858495 4.935632 5.102890 1.557488 0.000000 7.890485 4.441638 3.969477 2.576995 1.544564 5.821295 6.453984 0.000000 5.491945 2.547202 1.553960 2.557031 3.947617 3.141173 4.660873 5.130549 0.000000 8.515735 5.460469 5.175707 3.961813 2.581897 6.712442 7.087802 1.546330 6.484555 0.000000 2.385967 3.038344 4.517327 5.338474 5.547875 2.558361 1.536618 6.684395 5.232788 7.345051 0.000000 2.488289 3.079398 4.239197 5.063047 4.767412 2.556566 1.540380 6.058292 5.394678 6.377193 2.548635 0.000000 9.962918 6.833464 6.513577 5.154648 3.960938 8.148142 8.510463 2.577711 7.706430 1.543975 8.625181 7.826066 0.000000 4.963490 2.091533 1.110680 2.166487 2.747377 2.703537 3.974598 4.224665 2.174008 5.230050 4.946400 4.094625 6.655187 0.000000 6.453696 2.690817 2.176804 1.112232 2.183873 4.133201 5.125376 2.774505 2.860124 4.236934 5.207276 5.422272 5.241459 3.080101 0.000000 7.107134 3.426373 2.172419 1.108983 2.182348 4.677467 5.898237 2.846947 2.671576 4.270957 6.375907 6.038692 5.311831 2.566738 1.775131 0.000000 6.625231 3.516968 2.861946 2.177447 1.110596 4.593550 5.348372 2.179211 4.204987 2.801947 6.055783 4.840088 4.246145 2.565383 3.096528 2.502947 0.000000 5.762837 2.677254 2.775905 2.168926 1.107402 3.891449 4.325756 2.188498 4.267274 2.835862 4.685837 3.873730 4.269619 2.964686 2.563617 3.086901 1.776133 0.000000 2.559364 2.187047 3.029094 4.417818 5.211577 1.115281 2.163511 6.612400 3.094971 7.629874 2.813766 3.486579 9.019293 3.360318 4.560471 5.145314 5.492411 4.821344 0.000000 2.743691 2.097580 2.606978 4.029714 4.472046 1.110067 2.179199 6.000931 3.217176 6.821740 3.503489 2.730899 8.316316 2.324044 4.576002 4.710431 4.419287 4.119519 1.787265 0.000000 4.148382 1.030220 2.087355 2.694359 3.418685 2.090034 2.882207 4.554840 2.811225 5.657995 2.851157 3.630125 6.902124 2.965541 2.462947 3.665002 4.110181 2.999031 2.449151 2.966989 0.000000 7.999656 4.517810 4.237465 2.817750 2.180301 5.960684 6.529171 1.110650 5.286132 2.179434 6.505025 6.285095 2.800494 4.739741 2.556701 3.208847 3.095724 2.534763 6.659628 6.331744 4.376775 0.000000 8.637662 5.047657 4.273848 2.799233 2.184118 6.430254 7.244290 1.110868 5.204881 2.179567 7.546738 6.930104 2.804544 4.487994 3.059801 2.616718 2.546755 3.103782 7.143667 6.522410 5.184024 1.775897 0.000000 6.440346 3.496917 2.208470 2.832550 4.204428 4.109986 5.643241 5.258533 1.106443 6.626791 6.304666 6.245927 7.778742 2.504436 3.287875 2.495059 4.297807 4.760529 4.105719 3.980549 3.827844 5.532621 5.105795 0.000000 4.918732 2.793192 2.210137 3.525610 4.785332 2.824589 4.363819 6.085622 1.105500 7.362520 5.058746 5.269637 8.656708 2.549912 3.846214 3.721465 4.942251 4.952574 2.506032 2.792443 3.144379 6.263339 6.227105 1.787813 0.000000 5.879931 2.868677 2.203049 2.798314 4.295504 3.598557 5.006851 5.276727 1.107652 6.722157 5.260906 5.882867 7.820254 3.101495 2.655594 2.946878 4.788742 4.580811 3.384744 3.961572 2.718612 5.205112 5.352803 1.789568 1.790286 0.000000 8.628738 5.723816 5.310763 4.242361 2.810812 6.859917 7.274448 2.178355 6.636319 1.109360 7.744028 6.444133 2.181814 5.133859 4.765416 4.431759 2.573304 3.165331 7.825195 6.789876 6.101408 3.093253 2.531427 6.675352 7.458877 7.038783 0.000000 7.983259 5.257381 5.276940 4.251712 2.803507 6.415800 6.556133 2.178269 6.696583 1.109243 6.727820 5.737222 2.182306 5.349514 4.457869 4.803154 3.111674 2.603847 7.380544 6.600125 5.428460 2.535158 3.093324 7.003895 7.484766 6.924630 1.774256 0.000000 2.586372 4.075914 5.558417 6.335475 6.388976 3.509951 2.173729 7.465487 6.321873 7.966275 1.103458 2.810110 9.214618 5.907750 6.208062 7.395105 6.862911 5.439657 3.764371 4.330488 3.920848 7.275942 8.392380 7.386596 6.109586 6.363074 8.361833 7.235470 0.000000 3.373328 2.785661 4.239518 4.759797 4.863358 2.876751 2.186965 5.843295 5.109957 6.489631 1.104250 2.790408 7.690929 4.790605 4.508280 5.840283 5.509002 3.964583 3.304291 3.859514 2.403864 5.565315 6.748856 6.155570 5.172049 5.043416 6.995019 5.857049 1.791506 0.000000 2.639814 3.319350 4.702410 5.612257 6.090159 2.760592 2.183781 7.222821 5.095578 8.048087 1.104852 3.507935 9.293733 5.258757 5.368758 6.579945 6.654114 5.349298 2.565127 3.781855 2.946363 6.967229 8.001321 6.198072 4.817993 4.974025 8.488352 7.517065 1.785723 1.802909 0.000000 2.732963 3.502047 4.376174 5.307634 4.984310 2.832636 2.194729 6.356202 5.497509 6.624988 3.509803 1.108362 8.128743 3.952949 5.860266 6.164613 4.809953 4.235635 3.767116 2.549116 4.263002 6.753817 7.137153 6.224267 5.290263 6.163843 6.506829 6.075603 3.781628 3.837880 4.353219 0.000000 2.777184 4.062444 5.297366 6.031280 5.620153 3.520594 2.189648 6.787544 6.447513 6.943368 2.748653 1.104191 8.324093 5.189265 6.307595 7.041600 5.726920 4.637364 4.327677 3.764932 4.464445 6.950788 7.731496 7.327749 6.304248 6.868420 7.045160 6.170892 2.558782 3.043229 3.780173 1.793027 0.000000 3.441806 2.715971 3.783454 4.312793 3.816888 2.768752 2.177973 5.021063 5.131200 5.293669 2.868577 1.103950 6.728664 3.707411 4.663130 5.320373 3.965236 2.852685 3.815431 3.014252 3.238005 5.249594 5.938256 5.932838 5.235786 5.578179 5.414971 4.641847 3.283492 2.670017 3.853662 1.785402 1.803617 0.000000 0.992059 4.078226 5.056400 6.381637 6.591202 2.689009 2.034647 8.056484 5.586138 8.632059 3.260378 2.609523 10.127608 4.835982 6.766848 7.185217 6.562524 5.937360 2.894965 2.552739 4.634316 8.296268 8.752402 6.427172 4.951956 6.139470 8.617796 8.146772 3.475162 4.151117 3.576905 2.427797 2.988398 3.612448 0.000000 10.071205 6.914742 6.716273 5.318699 4.282777 8.276815 8.589901 2.846153 7.850426 2.198008 8.508787 8.019180 1.106536 7.026155 5.171545 5.556168 4.810058 4.484266 9.084895 8.585769 6.819002 2.615868 3.170461 8.007368 8.820315 7.813637 3.108189 2.547399 9.079230 7.503828 9.121769 8.459161 8.469365 6.917185 10.340438 0.000000 10.507368 7.609742 7.371257 6.094832 4.780451 8.848514 9.080390 3.541150 8.640294 2.204685 9.217382 8.244132 1.105701 7.420636 6.240942 6.291648 4.930693 4.963187 9.778427 8.975868 7.728740 3.818541 3.819774 8.727481 9.548841 8.810405 2.528905 2.531882 9.713264 8.297486 9.966324 8.509477 8.642044 7.157192 10.639989 1.787436 0.000000 10.592183 7.275428 6.739919 5.307491 4.285128 8.625726 9.152079 2.842983 7.794895 2.197982 9.336560 8.542066 1.106581 6.859812 5.436371 5.232050 4.476756 4.832530 9.449429 8.731561 7.366458 3.159089 2.616576 7.715665 8.794664 7.911308 2.549138 3.108565 10.004610 8.426113 9.940357 8.775817 9.130185 7.461027 10.716790 1.785737 1.787458 0.000000 1.0295960 0.2839095 0.2390366 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= 176 176 176 176 176 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8256 NPrTT= 40251 LenC2= 7484 LenP2D= 24080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.19D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -562.935777043987 -563.062652096246 -0.126875052259 -563.348754666847 -0.286102570600 -563.353603533050 -0.004848866203 -563.357407237917 -0.003803704868 -563.357458026291 -0.000050788374 -563.357464723770 -0.000006697479 -563.357570297279 -0.000105573508 -563.357570444135 -0.000000146857 -563.357570487137 -0.000000043002 -563.357570518660 -0.000000031523 -563.357570520564 -0.000000001905 -563.357570520613 -0.000000000049 -563.357570520606 0.000000000007 -563.357570521 14 5.607142917296e+02 -3.008310895808e+03 1.035186598919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 402653184 MDV= 269845004 LenX= 269845004 LenY= 269812163 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04874294e-01 -1.74459952e-01 2.34748295e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027924890 -0.003097065 -0.009169088 0.004800067 -0.006486448 0.016856208 -0.005080314 0.000324187 -0.006569209 0.003490725 0.001145477 0.009113387 -0.000339255 0.000490237 -0.005588626 -0.008884733 0.008002293 -0.008064795 -0.000681104 -0.007395933 0.006298549 0.002179607 0.003751261 0.004075649 0.003655851 -0.001891675 0.005280668 -0.001110625 0.000440670 -0.000503761 -0.002315601 0.001090431 -0.004957775 -0.010909238 0.003283019 -0.007103416 -0.003680015 0.004627568 0.001291207 -0.000243968 0.000886290 -0.007685730 0.002242356 0.000559370 -0.002763026 -0.000806993 -0.000943344 0.001499006 -0.001202018 -0.001637924 0.002254099 -0.000316341 -0.001913782 -0.000606013 0.002699413 0.000791474 -0.002001837 -0.002713171 0.001859973 -0.001322535 -0.001597290 -0.001280330 -0.005839836 0.000647327 0.001042391 -0.002118109 -0.001454375 -0.001528179 0.001615013 -0.004792027 -0.004670202 0.003495290 0.006832772 -0.001087155 0.002379379 -0.000764292 0.000840484 -0.008615569 0.000291427 -0.001134783 0.001042351 0.001129076 0.000014058 -0.000909843 0.001012024 0.003894030 0.001601490 -0.006382184 0.000858261 -0.003515446 0.001737044 -0.005970873 0.000064979 0.001002920 -0.002342148 0.009194968 0.005126051 0.004441461 -0.002371171 -0.002333103 -0.000765486 -0.000871007 -0.002778241 0.003691521 0.017246210 0.000787673 0.000096986 -0.006889677 -0.003902761 0.005768560 0.001945617 -0.003271574 -0.005754677 0.002212394 0.027924890 0.005246352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -563.364054760054 -563.364071564371 -0.000016804318 -563.364071003027 0.000000561344 -563.364071782742 -0.000000779715 -563.364071785730 -0.000000002987 -563.364071786610 -0.000000000881 -563.364071786605 0.000000000005 -563.364071786616 -0.000000000011 -563.364071787 8 5.602887819409e+02 -2.996995380400e+03 1.029745060765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 402653184 MDV= 269845004 LenX= 269845004 LenY= 269812163 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= 16290 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 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 -18.747065 -13.975462 -9.950527 -9.924572 -9.913392 -9.886309 -9.884019 -9.881535 -9.880036 -9.878337 -9.876431 -9.876276 -9.875888 -0.914239 -0.819250 -0.721904 -0.705366 -0.680374 -0.650553 -0.616120 -0.606162 -0.592975 -0.540216 -0.516162 -0.506364 -0.500783 -0.435622 -0.426690 -0.419079 -0.404539 -0.384926 -0.379900 -0.375166 -0.371001 -0.363519 -0.353905 -0.344529 -0.335865 -0.327781 -0.322334 -0.317714 -0.312598 -0.306632 -0.299949 -0.297401 -0.288035 -0.281067 -0.275264 -0.268190 -0.264201 -0.258842 -0.211390 -0.164881 0.049394 0.065418 0.087964 0.090973 0.093654 0.101934 0.113075 0.114036 0.118616 0.127715 0.132870 0.138260 0.143302 0.148793 0.151517 0.153319 0.158150 0.164420 0.170642 0.176475 0.179909 0.182732 0.188792 0.191361 0.195937 0.199500 0.200461 0.204673 0.212004 0.220900 0.222309 0.227615 0.234257 0.243196 0.247574 0.257698 0.259521 0.273721 0.281092 0.289653 0.295457 0.299682 0.312000 0.316354 0.319184 0.329142 0.332922 0.345654 0.354375 0.370732 0.374560 0.379434 0.389889 0.393304 0.404873 0.424205 0.429063 0.446379 0.456109 0.465356 0.472748 0.496631 0.500626 0.508509 0.519114 0.535296 0.547084 0.570437 0.608256 0.644191 0.685944 0.735228 0.773081 0.791546 0.793134 0.830840 0.857344 0.871092 0.888320 0.914490 0.936625 0.947221 0.953518 0.982036 0.987676 0.994233 1.010056 1.027882 1.033626 1.058895 1.061706 1.074146 1.086618 1.095866 1.099170 1.108865 1.124060 1.134406 1.144039 1.158000 1.167252 1.182196 1.196402 1.205097 1.230283 1.246429 1.276708 1.283922 1.307221 1.356651 1.365792 1.517324 1.560143 1.707123 22.472215 22.509593 22.569135 22.605563 22.632435 22.641795 22.647312 22.658682 22.662705 22.680684 22.704023 31.529139 41.532303 29.118462 22.048736 15.961803 15.960289 15.957931 15.957280 15.958942 15.958383 15.956451 15.957837 15.955948 15.957741 15.955707 2.483753 1.727416 1.387236 1.459736 1.494921 1.402426 1.340306 1.397973 1.461263 1.440374 1.248743 1.227208 1.594529 1.264627 1.150786 1.066460 0.996195 1.105683 1.097597 1.053194 1.149758 1.018887 1.081299 1.142380 1.221420 1.160535 1.117372 1.197173 1.157860 1.171039 1.427770 1.304611 1.191648 1.102722 1.208539 1.065320 1.612917 1.717218 2.257821 1.732168 1.447165 1.191446 1.080353 1.316634 1.006662 1.079454 1.047888 1.221152 1.107363 1.100041 1.237259 1.059808 1.413864 1.183706 1.304722 0.935685 1.130054 1.267945 1.183682 1.096617 1.190923 0.889603 1.128556 1.113420 1.206635 1.166935 1.148517 1.323503 1.284079 1.373814 1.256359 1.345979 1.244300 1.267480 1.408880 1.544405 1.487970 1.914345 1.303178 1.604083 1.363726 1.265722 1.185660 1.187751 1.583550 1.486619 1.370151 1.667880 1.683225 1.939396 2.111248 1.939303 1.662947 2.142539 2.145077 2.354071 2.088067 1.627941 2.025507 2.206944 2.154625 2.659860 1.774090 2.435001 1.974115 1.979383 1.937498 2.000187 2.065333 2.239369 2.011999 2.165421 2.457822 2.591629 2.544847 2.651412 3.057625 3.133063 2.869186 2.959828 3.072016 3.028038 3.009151 3.025569 2.848889 2.878196 3.012829 2.701896 2.738330 2.969612 2.567169 2.654443 2.574841 2.612024 2.654870 2.628400 2.575196 2.620760 2.628190 2.617703 2.616375 2.674600 2.705387 2.618707 2.646451 2.644402 3.143879 2.747478 2.706979 2.776560 2.756438 2.858338 3.709411 4.988760 57.415002 57.416466 57.415289 57.408612 57.397246 57.395092 57.398619 57.372394 57.384934 57.379432 57.376002 80.072833 105.848420 5.602887819409D+02 PT1529.300S 2018-03-21T01:52:25.000+01:00 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.458612 -0.320352 -0.029751 -0.445958 -0.350544 -0.421206 0.289557 -0.353824 -0.744823 -0.361059 -0.737691 -0.748590 -0.709856 0.198150 0.194530 0.191889 0.183308 0.219401 0.218920 0.194865 0.243577 0.189214 0.185740 0.220893 0.230806 0.210293 0.196002 0.197674 0.239639 0.203620 0.229650 0.200235 0.227663 0.245038 0.328853 0.212747 0.217479 0.212525 0.00000 -9.88631 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.74706 -13.97546 -9.95053 -9.92457 -9.91339 -9.88631 -9.88402 -9.88153 -9.88004 -9.87834 -9.87643 -9.87628 -9.87589 -0.91424 -0.81925 -0.72190 -0.70537 -0.68037 -0.65055 -0.61612 -0.60616 -0.59297 -0.54022 -0.51616 -0.50636 -0.50078 -0.43562 -0.42669 -0.41908 -0.40454 -0.38493 -0.37990 -0.37517 -0.37100 -0.36352 -0.35391 -0.34453 -0.33587 -0.32778 -0.32233 -0.31771 -0.31260 -0.30663 -0.29995 -0.29740 -0.28804 -0.28107 -0.27526 -0.26819 -0.26420 -0.25884 -0.21139 -0.16488 0.04939 0.06542 0.08796 0.09097 0.09365 0.10193 0.11307 0.11404 0.11862 0.12772 0.13287 0.13826 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13239 0.85942 0.94631 0.92957 1.04526 1.34773 1.03265 0.35943 0.54898 0.25741 1.15934 0.83101 0.82839 0.77668 0.95564 1.14961 0.94184 0.14610 0.41854 0.11629 1.17441 0.81412 0.73242 0.54958 0.84840 0.82646 0.89520 0.01263 0.02109 0.16705 1.17432 0.81414 0.72416 0.63461 0.86583 0.88692 0.89893 0.09370 0.14057 0.19839 1.17429 0.81421 0.72381 0.61376 0.87557 0.88261 0.89842 0.07000 0.13360 0.16535 1.17436 0.81418 0.73244 0.63734 0.82017 0.89241 0.91154 0.10064 0.13826 0.20565 1.17456 0.81393 0.74783 0.46033 0.70663 0.88683 0.87966 -0.03113 -0.00137 0.07606 1.17432 0.81424 0.72486 0.61131 0.87223 0.87814 0.89866 0.08758 0.10901 0.17626 1.17427 0.81428 0.72494 0.69319 0.91599 0.87527 0.91100 0.23143 0.15198 0.23024 1.17431 0.81428 0.72452 0.60713 0.86661 0.87996 0.90191 0.07407 0.13929 0.17641 1.17423 0.81427 0.72671 0.68954 0.92577 0.92790 0.86246 0.22223 0.25054 0.13062 1.17425 0.81429 0.72631 0.69062 0.92569 0.89181 0.89424 0.22677 0.17983 0.19766 1.17427 0.81436 0.72504 0.68385 0.87538 0.91536 0.90761 0.15423 0.22850 0.21742 0.51820 0.28285 0.51261 0.30160 0.51358 0.29352 0.51363 0.30676 0.51116 0.27252 0.51215 0.26570 0.51592 0.29443 0.50628 0.24839 0.51353 0.30116 0.51366 0.30427 0.51009 0.27470 0.51225 0.25854 0.50995 0.28555 0.51418 0.29155 0.51408 0.28978 0.50872 0.25624 0.50951 0.28304 0.50986 0.26651 0.51079 0.29831 0.50962 0.26452 0.50584 0.25339 0.49155 0.18589 0.51099 0.27964 0.51142 0.27366 0.51098 0.28002 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.459143 -0.323446 -0.041360 -0.431549 -0.351612 -0.426992 0.286669 -0.346608 -0.722584 -0.358497 -0.724287 -0.721483 -0.695999 0.198946 0.185788 0.192893 0.179604 0.216322 0.222153 0.189648 0.245334 0.185311 0.182074 0.215209 0.229208 0.204503 0.194264 0.196141 0.235036 0.207452 0.223632 0.190901 0.225856 0.240771 0.322563 0.209372 0.214917 0.208994 0.00000 -5.28174789e-01 -3.90111699e-01 3.07382622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3425 -0.9916 0.7813 1.8428 -97.8028 -84.5557 -79.5350 -1.5536 4.2737 0.3750 -10.5049 2.7421 7.7628 -1.5536 4.2737 0.3750 -42.4848 3.0900 11.1729 4.0150 -15.1952 30.2046 21.3143 -0.6375 2.4967 4.2342 -5223.5761 -1313.6351 -335.4428 -10.2784 82.0401 54.9236 22.5839 17.8022 40.5044 -1014.2749 -785.1759 -273.5686 25.0295 -10.7661 22.3280 0 -563.3640718 5.069E-9 2.36E-5 -7.810158,2.0386958,5.7714621,-1.1551003,3.1773667,0.2787869 C01 [X(C11H25N1O1)] -0.5281748 -0.3901117 0.3073826 @ -0.000030928 0.000044343 -0.000099166 0.000010304 0.000058337 0.000026868 -0.000016485 -0.000033000 0.000012656 0.000013090 0.000009493 -0.000000392 0.000001817 0.000004899 -0.000029790 0.000023189 -0.000039226 0.000004364 0.000038410 -0.000069640 0.000048751 0.000004771 -0.000021898 -0.000003729 0.000011630 0.000008303 0.000020577 0.000006382 0.000002899 -0.000004160 0.000014018 0.000021509 -0.000058603 -0.000069694 0.000084458 -0.000004630 -0.000010688 -0.000000064 -0.000011036 -0.000003102 0.000006602 0.000007181 0.000007151 -0.000000870 -0.000009210 0.000000017 -0.000005485 0.000000019 0.000000841 -0.000005136 0.000014162 -0.000007292 -0.000005852 0.000006671 0.000014437 0.000002888 0.000004566 -0.000036597 0.000003136 0.000009970 0.000017717 -0.000000324 -0.000021314 0.000000384 -0.000004682 -0.000009496 0.000001549 -0.000005003 -0.000006133 0.000000960 0.000001358 -0.000005283 -0.000001830 0.000018729 -0.000000714 0.000000674 0.000002353 -0.000011445 -0.000005206 -0.000009621 -0.000006675 -0.000003869 -0.000006168 -0.000010580 0.000001255 0.000004345 0.000016952 0.000005907 0.000002541 0.000029776 0.000001480 0.000000166 0.000002065 0.000001482 -0.000001566 0.000018242 0.000012952 -0.000005034 0.000011771 0.000013504 -0.000014430 0.000007937 -0.000025419 -0.000016208 0.000085298 0.000001770 -0.000009822 -0.000014075 0.000003840 -0.000009093 -0.000008351 0.000001582 -0.000013239 -0.000013045 162.12379999999996 AuxInfo=1/0/N:13,9,11,12,10,8,5,4,6,3,7,2,1/E:(3,4)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1s6;s5;s3;s8;s7;s7;s10;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000276993 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,9,11,12,10,8,5,4,6,3,7,2,1/E:(3,4)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1s6;s5;s3;s8;s7;s7;s10;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7788.inp" -scrdir="/scratch/" chk=000276993-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 000276993 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000133 0.000043 0.051914 0.016530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.336485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.5974329329 180 412 180 53 53 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 38 38 38 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 0 162.12379999999996 AuxInfo=1/0/N:13,9,11,12,10,8,5,4,6,3,7,2,1/E:(3,4)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1s6;s5;s3;s8;s7;s7;s10;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791488 0.000000 4.969429 1.488389 0.000000 6.226297 2.478555 1.548202 0.000000 6.487569 3.072354 2.594479 1.544214 0.000000 2.459275 1.477939 2.525500 3.846337 4.374901 0.000000 1.490810 2.526966 3.858496 4.935632 5.102890 1.557488 0.000000 7.890485 4.441638 3.969476 2.576994 1.544564 5.821295 6.453983 0.000000 5.491946 2.547202 1.553960 2.557032 3.947618 3.141173 4.660873 5.130549 0.000000 8.515736 5.460470 5.175707 3.961813 2.581897 6.712442 7.087802 1.546331 6.484556 0.000000 2.385967 3.038344 4.517327 5.338474 5.547876 2.558361 1.536618 6.684395 5.232788 7.345051 0.000000 2.488289 3.079398 4.239197 5.063047 4.767413 2.556566 1.540379 6.058292 5.394678 6.377194 2.548634 0.000000 9.962918 6.833464 6.513577 5.154647 3.960938 8.148142 8.510462 2.577712 7.706430 1.543975 8.625181 7.826066 0.000000 4.963490 2.091533 1.110680 2.166487 2.747377 2.703537 3.974598 4.224664 2.174008 5.230050 4.946400 4.094625 6.655188 0.000000 6.453697 2.690818 2.176805 1.112232 2.183874 4.133201 5.125376 2.774504 2.860125 4.236934 5.207277 5.422273 5.241459 3.080101 0.000000 7.107135 3.426373 2.172419 1.108983 2.182349 4.677467 5.898237 2.846947 2.671576 4.270958 6.375907 6.038692 5.311831 2.566738 1.775131 0.000000 6.625231 3.516968 2.861946 2.177447 1.110596 4.593550 5.348371 2.179211 4.204987 2.801948 6.055783 4.840088 4.246146 2.565382 3.096528 2.502947 0.000000 5.762838 2.677254 2.775906 2.168925 1.107402 3.891448 4.325755 2.188498 4.267274 2.835862 4.685837 3.873730 4.269619 2.964686 2.563617 3.086901 1.776133 0.000000 2.559364 2.187046 3.029094 4.417819 5.211577 1.115280 2.163511 6.612399 3.094971 7.629874 2.813766 3.486579 9.019293 3.360318 4.560471 5.145314 5.492411 4.821343 0.000000 2.743692 2.097580 2.606978 4.029715 4.472046 1.110067 2.179199 6.000931 3.217176 6.821741 3.503489 2.730899 8.316316 2.324045 4.576003 4.710431 4.419287 4.119519 1.787264 0.000000 4.148382 1.030220 2.087355 2.694360 3.418686 2.090034 2.882207 4.554840 2.811225 5.657996 2.851157 3.630125 6.902124 2.965542 2.462947 3.665003 4.110182 2.999031 2.449151 2.966989 0.000000 7.999656 4.517810 4.237465 2.817750 2.180301 5.960683 6.529170 1.110651 5.286132 2.179435 6.505025 6.285094 2.800494 4.739740 2.556700 3.208848 3.095724 2.534763 6.659627 6.331744 4.376775 0.000000 8.637663 5.047657 4.273848 2.799233 2.184119 6.430254 7.244290 1.110868 5.204882 2.179568 7.546739 6.930104 2.804544 4.487994 3.059801 2.616718 2.546756 3.103783 7.143667 6.522411 5.184025 1.775898 0.000000 6.440346 3.496917 2.208470 2.832551 4.204428 4.109986 5.643241 5.258533 1.106443 6.626792 6.304666 6.245927 7.778742 2.504436 3.287875 2.495059 4.297807 4.760529 4.105718 3.980549 3.827844 5.532621 5.105796 0.000000 4.918732 2.793191 2.210137 3.525611 4.785333 2.824588 4.363819 6.085621 1.105499 7.362520 5.058746 5.269637 8.656708 2.549913 3.846214 3.721465 4.942251 4.952575 2.506032 2.792443 3.144379 6.263338 6.227105 1.787813 0.000000 5.879932 2.868677 2.203049 2.798315 4.295505 3.598557 5.006851 5.276726 1.107652 6.722158 5.260906 5.882867 7.820254 3.101495 2.655594 2.946878 4.788742 4.580811 3.384745 3.961572 2.718612 5.205112 5.352803 1.789567 1.790286 0.000000 8.628738 5.723816 5.310763 4.242360 2.810811 6.859917 7.274447 2.178356 6.636320 1.109360 7.744028 6.444133 2.181815 5.133858 4.765416 4.431759 2.573304 3.165331 7.825195 6.789877 6.101408 3.093254 2.531427 6.675352 7.458877 7.038783 0.000000 7.983259 5.257381 5.276940 4.251711 2.803507 6.415800 6.556132 2.178269 6.696584 1.109243 6.727820 5.737222 2.182306 5.349514 4.457869 4.803154 3.111674 2.603847 7.380543 6.600125 5.428461 2.535159 3.093325 7.003896 7.484766 6.924630 1.774257 0.000000 2.586372 4.075914 5.558418 6.335476 6.388976 3.509951 2.173729 7.465487 6.321874 7.966275 1.103458 2.810110 9.214619 5.907751 6.208063 7.395106 6.862911 5.439657 3.764371 4.330487 3.920849 7.275942 8.392380 7.386596 6.109586 6.363075 8.361833 7.235470 0.000000 3.373328 2.785661 4.239518 4.759798 4.863359 2.876751 2.186965 5.843295 5.109957 6.489631 1.104250 2.790408 7.690929 4.790606 4.508281 5.840284 5.509002 3.964583 3.304290 3.859514 2.403864 5.565315 6.748856 6.155570 5.172049 5.043416 6.995019 5.857049 1.791506 0.000000 2.639814 3.319350 4.702410 5.612257 6.090160 2.760592 2.183782 7.222821 5.095578 8.048088 1.104852 3.507935 9.293733 5.258757 5.368758 6.579945 6.654114 5.349298 2.565127 3.781854 2.946363 6.967229 8.001321 6.198072 4.817992 4.974025 8.488352 7.517065 1.785724 1.802909 0.000000 2.732963 3.502047 4.376174 5.307634 4.984310 2.832636 2.194729 6.356202 5.497509 6.624988 3.509802 1.108362 8.128743 3.952949 5.860267 6.164613 4.809953 4.235635 3.767116 2.549117 4.263002 6.753817 7.137153 6.224267 5.290263 6.163843 6.506829 6.075603 3.781628 3.837880 4.353219 0.000000 2.777184 4.062444 5.297366 6.031280 5.620153 3.520593 2.189647 6.787544 6.447513 6.943368 2.748653 1.104191 8.324093 5.189265 6.307595 7.041600 5.726921 4.637365 4.327676 3.764932 4.464445 6.950787 7.731497 7.327748 6.304247 6.868420 7.045160 6.170892 2.558781 3.043229 3.780173 1.793026 0.000000 3.441806 2.715972 3.783454 4.312793 3.816888 2.768752 2.177973 5.021063 5.131200 5.293669 2.868577 1.103950 6.728664 3.707411 4.663131 5.320373 3.965237 2.852685 3.815431 3.014252 3.238006 5.249594 5.938257 5.932838 5.235787 5.578180 5.414970 4.641847 3.283493 2.670017 3.853663 1.785402 1.803617 0.000000 0.992059 4.078226 5.056400 6.381637 6.591202 2.689009 2.034647 8.056484 5.586138 8.632059 3.260378 2.609523 10.127608 4.835982 6.766848 7.185218 6.562524 5.937360 2.894965 2.552739 4.634315 8.296267 8.752402 6.427171 4.951956 6.139470 8.617796 8.146771 3.475161 4.151116 3.576904 2.427796 2.988397 3.612448 0.000000 10.071206 6.914742 6.716274 5.318699 4.282777 8.276814 8.589901 2.846154 7.850426 2.198008 8.508788 8.019180 1.106535 7.026155 5.171545 5.556168 4.810059 4.484266 9.084895 8.585770 6.819002 2.615868 3.170461 8.007368 8.820315 7.813637 3.108190 2.547399 9.079230 7.503829 9.121769 8.459162 8.469366 6.917185 10.340439 0.000000 10.507368 7.609742 7.371257 6.094831 4.780450 8.848513 9.080389 3.541150 8.640294 2.204684 9.217381 8.244132 1.105700 7.420635 6.240941 6.291647 4.930693 4.963186 9.778426 8.975868 7.728740 3.818541 3.819774 8.727481 9.548841 8.810405 2.528905 2.531882 9.713264 8.297486 9.966323 8.509477 8.642044 7.157191 10.639989 1.787435 0.000000 10.592183 7.275428 6.739919 5.307490 4.285127 8.625726 9.152078 2.842983 7.794895 2.197982 9.336560 8.542066 1.106581 6.859812 5.436371 5.232049 4.476756 4.832530 9.449429 8.731561 7.366457 3.159089 2.616575 7.715665 8.794664 7.911307 2.549138 3.108566 10.004610 8.426113 9.940357 8.775817 9.130185 7.461027 10.716789 1.785737 1.787458 0.000000 C11H25NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,9,11,12,10,8,5,4,6,3,7,2,1/E:(3,4)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1s6;s5;s3;s8;s7;s7;s10;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0295959 0.2839095 0.2390365 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= 8256 NPrTT= 40251 LenC2= 7484 LenP2D= 24080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.19D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -562.958873570301 -563.078262190678 -0.119388620377 -563.353634417492 -0.275372226814 -563.359047233522 -0.005412816030 -563.363783509360 -0.004736275837 -563.363871111495 -0.000087602136 -563.363877627462 -0.000006515967 -563.364089425220 -0.000211797758 -563.364089749392 -0.000000324172 -563.364089794068 -0.000000044676 -563.364089859845 -0.000000065778 -563.364089862720 -0.000000002875 -563.364089862789 -0.000000000069 -563.364089862808 -0.000000000018 -563.364089862820 -0.000000000012 -563.364089863 15 5.602886571282e+02 -2.996995164179e+03 1.029744984255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773269. IVT= 118294 IEndB= 118294 NGot= 402653184 MDV= 269844696 LenX= 269844696 LenY= 269811855 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= 16290 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135665933. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 1.13D+02 2.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 1.09D+01 4.36D-01. 114 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.42D-02 1.14D-02. 113 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.84D-06 1.08D-04. 41 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 6.04D-11 7.19D-07. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 2.09D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.120 1.131 130.916 -1.420 -0.105 115.405 205.948 -3.737 192.290 -2.038 -3.085 197.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1791.700S 2018-03-21T02:00:01.000+01:00 -18.74707 -13.97547 -9.95053 -9.92457 -9.91340 -9.88631 -9.88402 -9.88153 -9.88003 -9.87833 -9.87643 -9.87628 -9.87589 -0.91424 -0.81925 -0.72190 -0.70537 -0.68037 -0.65055 -0.61612 -0.60616 -0.59297 -0.54022 -0.51616 -0.50636 -0.50079 -0.43563 -0.42669 -0.41908 -0.40454 -0.38493 -0.37990 -0.37516 -0.37100 -0.36352 -0.35390 -0.34453 -0.33586 -0.32778 -0.32233 -0.31771 -0.31260 -0.30663 -0.29995 -0.29740 -0.28803 -0.28107 -0.27526 -0.26819 -0.26420 -0.25884 -0.21140 -0.16489 0.04939 0.06541 0.08796 0.09096 0.09365 0.10193 0.11307 0.11403 0.11862 0.12771 0.13287 0.13826 0.14330 0.14879 0.15152 0.15333 0.15815 0.16442 0.17064 0.17647 0.17991 0.18273 0.18879 0.19136 0.19594 0.19949 0.20045 0.20467 0.21200 0.22090 0.22231 0.22761 0.23425 0.24320 0.24757 0.25770 0.25952 0.27372 0.28109 0.28965 0.29545 0.29969 0.31200 0.31635 0.31917 0.32914 0.33292 0.34566 0.35438 0.37073 0.37455 0.37943 0.38989 0.39330 0.40487 0.42420 0.42906 0.44637 0.45610 0.46536 0.47274 0.49663 0.50063 0.50851 0.51910 0.53529 0.54708 0.57044 0.60823 0.64418 0.68595 0.73522 0.77309 0.79154 0.79312 0.83084 0.85735 0.87109 0.88832 0.91449 0.93662 0.94722 0.95351 0.98204 0.98768 0.99424 1.01006 1.02788 1.03363 1.05890 1.06170 1.07414 1.08662 1.09586 1.09917 1.10886 1.12406 1.13439 1.14404 1.15800 1.16725 1.18220 1.19640 1.20510 1.23028 1.24643 1.27670 1.28392 1.30722 1.35665 1.36579 1.51732 1.56015 1.70711 22.47221 22.50959 22.56914 22.60556 22.63243 22.64180 22.64731 22.65868 22.66271 22.68069 22.70402 31.52913 41.53229 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.459130 -0.323525 -0.041188 -0.431618 -0.351626 -0.426999 0.286555 -0.346560 -0.722575 -0.358506 -0.724338 -0.721431 -0.695994 0.198910 0.185789 0.192896 0.179601 0.216329 0.222166 0.189662 0.245376 0.185293 0.182058 0.215201 0.229189 0.204497 0.194259 0.196136 0.235044 0.207491 0.223655 0.190899 0.225855 0.240775 0.322570 0.209369 0.214926 0.208989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.136559 -0.078149 0.157721 -0.052933 0.044305 -0.015171 0.286555 0.020790 -0.073687 0.031889 -0.058148 -0.063902 -0.062710 0.00000 -5.20027984e-01 4.18370940e-01 -2.83021116e-01 1.51119599e+02 1.13063878e+00 1.30916353e+02 -1.42004732e+00 -1.04797424e-01 1.15404734e+02 -13.9897 0.0001 0.0003 0.0006 4.1503 11.8685 28.3536 31.0565 44.2003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0738 30.2289 44.1671 61.2403 82.2229 101.5516 117.7882 134.0538 177.5714 194.3866 201.4593 223.3712 225.5964 229.2250 241.6998 284.6766 292.6581 311.0325 330.1248 360.8455 415.3618 421.4490 437.0754 483.5213 492.7668 524.5052 668.5805 724.3920 745.4421 750.7462 819.4911 848.3064 869.6207 889.6430 909.9649 924.4693 935.8429 942.8187 977.0734 992.9962 1000.2307 1023.8810 1045.4500 1064.0693 1079.3926 1090.8909 1112.4977 1117.1927 1151.9669 1160.8468 1169.8093 1196.5182 1228.9431 1234.1461 1253.9003 1270.1215 1282.3256 1285.0419 1293.7945 1317.0068 1321.9088 1337.7850 1347.6083 1351.5280 1362.7318 1374.5408 1378.1866 1387.7167 1391.2991 1440.1511 1455.3155 1459.3254 1463.7146 1465.1574 1467.6194 1469.6891 1472.6745 1475.5826 1476.1658 1481.7838 1483.6161 1486.4569 1489.2469 2904.2209 2945.0537 2948.7063 2959.1714 2963.9493 2966.2278 2969.2792 2969.9178 2970.9720 2988.8043 2989.6823 2993.9416 3005.5779 3019.2590 3042.8325 3060.6729 3063.7313 3067.4753 3069.0038 3069.8223 3089.3733 3093.4784 3099.2294 3424.5209 3541.4712 3.0347 3.7287 1.9906 2.0885 2.8237 2.9950 2.0563 2.0661 2.3362 1.7819 1.1207 1.4831 1.5739 1.1174 1.5241 3.0515 1.1933 2.6239 2.0997 2.4631 2.5456 2.7265 2.5271 2.5744 2.3591 2.8876 1.5825 1.0693 3.6159 1.1653 1.3495 1.7440 2.8080 1.8829 1.6114 1.6015 1.3759 1.2527 1.8651 2.5367 1.7091 1.4034 2.3526 2.3613 2.2386 1.5328 2.4586 2.5392 1.7514 2.3303 1.9336 1.5324 1.7087 1.3593 1.7594 1.4199 1.1803 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