Gaussian 09 GINC-KIMIK2032 CBGUSER 000221569 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,12,13,8,9,10,5,6,14,3,11,7,4,2,1/E:(2,3)(4,5,6)(7,8)/CRV:1.2,9.2/rA:42NCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s1;s4;s4;s4;s7;s11;s11;s7;s14;s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27903.inp" -scrdir="/scratch/" chk=000221569.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221569 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 7 18 3 5 6 4 16 17 8 9 10 19 20 21 22 23 24 11 14 25 26 27 28 29 30 31 32 33 34 12 13 35 36 37 38 39 40 41 15 42 1.5136 1.4897 1.0239 1.552 1.5408 1.5402 1.5512 1.1122 1.1123 1.5381 1.5394 1.5509 1.0997 1.0936 1.0969 1.0942 1.0985 1.0946 1.5675 1.4599 1.132 1.0943 1.0942 1.0984 1.0941 1.0991 1.0943 1.0939 1.0942 1.0936 1.5309 1.531 1.1201 1.0951 1.0954 1.0967 1.0997 1.0943 1.0938 1.2048 1.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 7 1 1 1 3 3 5 2 2 2 4 4 16 3 3 3 8 8 9 2 2 2 19 19 20 2 2 2 22 22 23 1 1 1 11 11 14 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 7 7 7 12 12 13 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 18 18 3 5 6 5 6 6 4 16 17 16 17 17 8 9 10 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 11 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 13 35 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.0466 110.958 110.0564 105.5679 104.9915 111.4574 112.6211 112.7776 109.129 121.9003 107.182 106.6386 107.4847 107.5093 104.9454 112.5201 112.0601 106.6576 109.4054 108.0676 107.9154 110.758 112.2358 111.0971 107.4233 107.3881 107.724 111.7618 111.0625 111.9579 107.4424 107.2536 107.1052 110.0516 113.2738 108.2051 109.4254 107.4932 108.2063 111.3832 111.4866 111.3977 107.5378 107.383 107.4333 111.4335 111.3386 111.5055 107.3491 107.598 107.3959 111.5724 111.1808 111.6816 107.2583 107.6859 107.2283 112.3336 109.9434 106.5458 111.0512 108.223 108.5592 111.0777 111.5365 111.4661 107.6176 107.172 107.7619 110.7034 111.3784 111.8657 107.5774 107.2777 107.8352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 7 14 7 14 14 15 14 15 15 42 15 42 6 22 6 22 -1 -1 -2 -2 180.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.063 180.1413 179.739 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 7 7 7 18 18 18 2 2 2 18 18 18 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 16 16 16 17 17 17 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 1 1 1 14 14 14 25 25 25 7 7 7 13 13 13 35 35 35 7 7 7 12 12 12 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 3 5 6 11 14 25 11 14 25 4 16 17 4 16 17 4 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 13 35 12 13 35 12 13 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -66.3113 174.4822 56.4633 166.2518 47.0453 -70.9736 153.6643 -83.489 36.4777 -78.4617 44.3849 164.3517 -174.2561 61.4874 -50.4842 -60.2397 175.5038 63.5322 63.8164 -60.4401 -172.4117 175.2971 -64.6436 56.0366 60.9302 -179.0105 -58.3303 -65.1179 54.9414 175.6217 50.6244 170.5975 -69.7259 169.1663 -70.8607 48.816 -64.8758 55.0973 174.7739 -57.7424 66.0451 -176.0696 66.3751 -169.8375 -51.9521 178.8887 -57.3238 60.5615 -174.7412 -54.6145 65.3892 60.0101 -179.8632 -59.8596 -57.2463 62.8804 -177.116 172.6683 -67.5111 52.4176 -61.8174 58.0032 177.9319 55.5347 175.3553 -64.716 -59.4774 -179.1696 61.1028 179.3158 59.6236 -60.104 61.1024 -58.5898 -178.3174 58.0878 -66.1182 176.4293 -66.9927 168.8013 51.3489 175.7165 51.5105 -65.942 172.2393 52.1854 -68.318 -64.171 175.775 55.2716 54.8919 -65.162 174.3346 57.9741 177.6204 -61.6156 -66.9721 52.6742 173.4382 174.167 -66.1867 54.5773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9813 LenP2D= 31990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.80D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00229 0.00239 0.00242 0.00262 0.00307 0.00347 0.00354 0.00477 0.00571 0.00775 0.01125 0.01838 0.02750 0.02938 0.03042 0.03479 0.03967 0.04454 0.04682 0.04798 0.04910 0.05090 0.05210 0.05244 0.05268 0.05341 0.05403 0.05420 0.05429 0.05453 0.05476 0.05508 0.05531 0.05549 0.05569 0.05617 0.05632 0.05643 0.05746 0.06036 0.06706 0.07222 0.07656 0.10041 0.10334 0.12777 0.13408 0.14649 0.14964 0.15412 0.15604 0.15801 0.15936 0.15948 0.15989 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16014 0.16024 0.16040 0.16102 0.16265 0.16345 0.16711 0.16900 0.17306 0.19014 0.19882 0.24205 0.24988 0.26071 0.26982 0.27621 0.28001 0.28360 0.28553 0.28614 0.29074 0.29269 0.29415 0.30264 0.31391 0.31913 0.32382 0.32510 0.33114 0.33288 0.33745 0.33839 0.34024 0.34043 0.34100 0.34167 0.34206 0.34217 0.34247 0.34321 0.34322 0.34333 0.34334 0.34348 0.34366 0.34382 0.34399 0.34417 0.34457 0.35338 0.36951 0.42366 0.43656 0.45435 1.01019 RFO step: Lambda=-5.37549908D-08. 1 2 0.00137334 0.00000082 0.00000056 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.85635 2.80808 1.94423 2.96802 2.93216 2.93828 2.96901 2.09671 2.09561 2.93898 2.93223 2.94512 2.07968 2.09443 2.08806 2.08919 2.08702 2.08608 2.97406 2.81586 2.09431 2.09203 2.09207 2.08286 2.09185 2.08810 2.09001 2.09065 2.09098 2.09145 2.91972 2.91660 2.09726 2.08836 2.08959 2.08963 2.08713 2.08941 2.09201 2.33404 2.03057 2.10155 1.93144 1.93198 1.84606 1.81899 1.95477 1.93805 1.99415 1.90371 2.16658 1.87606 1.83593 1.84252 1.88316 1.83574 1.95577 1.98903 1.84627 1.90871 1.87508 1.88322 1.95023 1.92584 1.92490 1.87590 1.89570 1.88951 1.91723 1.94329 1.95193 1.88461 1.87769 1.88661 1.93966 1.98035 1.87667 1.92014 1.85935 1.88220 1.92228 1.93438 1.96331 1.87851 1.87861 1.88378 1.91696 1.95755 1.94313 1.87344 1.88039 1.88940 1.93896 1.93415 1.93696 1.88559 1.88254 1.88349 1.94961 1.92336 1.85369 1.94304 1.88993 1.90116 1.92687 1.94574 1.92904 1.88252 1.87897 1.89876 1.91666 1.93294 1.94751 1.89594 1.88849 1.88085 3.14895 3.13627 3.18027 3.13268 -1.30076 2.93761 0.88206 2.69175 0.64694 -1.40861 2.57697 -1.53151 0.54835 -1.41578 0.75892 2.83878 2.93466 0.77717 -1.17268 -1.38561 2.74009 0.79024 0.77644 -1.38106 2.95228 3.11406 -1.08309 1.00365 1.13402 -3.06313 -0.97639 -1.07873 1.00731 3.09405 0.95630 3.04308 -1.12736 3.05484 -1.14156 0.97118 -1.04800 1.03879 -3.13165 -1.33866 0.84049 2.90644 0.83357 3.01272 -1.20452 2.78943 -1.31460 0.75134 -3.02648 -0.94967 1.16106 1.03380 3.11062 -1.06185 -1.00581 1.07101 -3.10146 3.00824 -1.19320 0.92698 -1.07091 1.01084 3.13102 0.96354 3.04529 -1.11771 -1.11997 3.06684 0.97443 3.07136 0.97498 -1.11743 1.01513 -1.08124 3.10953 1.00359 -1.16590 3.06070 -1.20470 2.90900 0.85241 3.04284 0.87334 -1.18324 3.05009 0.95797 -1.15615 -1.07467 3.11640 1.00228 1.01485 -1.07727 3.09180 0.99931 3.09327 -1.09466 -1.17396 0.92000 3.01526 3.02638 -1.16284 0.93242 -0.00001 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00002 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0.00065 0.00069 0.00066 0.00061 0.00065 0.00062 0.00069 0.00072 0.00070 -0.00038 -0.00045 -0.00038 -0.00028 -0.00035 -0.00028 -0.00037 -0.00043 -0.00037 0.00011 0.00008 0.00011 0.00016 0.00013 0.00016 0.00018 0.00015 0.00018 0.00046 0.00052 0.00043 0.00040 0.00046 0.00037 0.00035 0.00041 0.00032 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00044 -0.00045 -0.00037 -0.00031 -0.00032 -0.00025 -0.00045 -0.00046 -0.00038 0.00007 0.00005 0.00010 0.00003 0.00001 0.00006 0.00006 0.00004 0.00009 -0.00036 -0.00041 -0.00041 -0.00037 -0.00041 -0.00041 -0.00045 -0.00049 -0.00049 0.00001 0.00013 0.00002 0.00008 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00007 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00025 -0.00015 -0.00011 -0.00002 0.00000 -0.00013 0.00001 0.00011 0.00002 0.00008 0.00002 -0.00007 0.00005 -0.00005 -0.00005 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00016 0.00005 0.00006 0.00004 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00005 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00012 -0.00003 -0.00002 -0.00017 -0.00070 -0.00070 -0.00065 -0.00011 -0.00011 -0.00007 0.00022 0.00019 0.00014 -0.00038 -0.00042 -0.00046 -0.00014 -0.00030 -0.00022 -0.00015 -0.00031 -0.00023 -0.00003 -0.00019 -0.00011 -0.00026 -0.00030 -0.00029 -0.00024 -0.00028 -0.00027 -0.00041 -0.00045 -0.00044 0.00191 0.00195 0.00193 0.00186 0.00191 0.00189 0.00198 0.00202 0.00200 -0.00065 -0.00066 -0.00062 -0.00051 -0.00051 -0.00048 -0.00056 -0.00057 -0.00053 -0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00002 -0.00005 -0.00007 -0.00004 0.00111 0.00114 0.00112 0.00111 0.00114 0.00112 0.00110 0.00113 0.00111 -0.00015 -0.00016 -0.00016 -0.00013 -0.00013 -0.00014 -0.00012 -0.00012 -0.00013 -0.00099 -0.00101 -0.00094 -0.00083 -0.00085 -0.00079 -0.00090 -0.00092 -0.00086 0.00008 0.00007 0.00012 0.00007 0.00007 0.00011 0.00008 0.00008 0.00012 -0.00027 -0.00029 -0.00030 -0.00026 -0.00028 -0.00029 -0.00032 -0.00034 -0.00035 2.85635 2.80821 1.94425 2.96810 2.93219 2.93823 2.96903 2.09670 2.09560 2.93902 2.93225 2.94507 2.07967 2.09444 2.08805 2.08919 2.08704 2.08609 2.97404 2.81579 2.09431 2.09203 2.09208 2.08284 2.09185 2.08810 2.09000 2.09066 2.09098 2.09145 2.91971 2.91661 2.09727 2.08836 2.08959 2.08963 2.08713 2.08942 2.09201 2.33405 2.03058 2.10130 1.93130 1.93187 1.84604 1.81899 1.95464 1.93806 1.99426 1.90373 2.16666 1.87608 1.83585 1.84257 1.88311 1.83568 1.95577 1.98905 1.84624 1.90869 1.87506 1.88326 1.95020 1.92585 1.92491 1.87587 1.89573 1.88951 1.91724 1.94333 1.95192 1.88462 1.87767 1.88658 1.93968 1.98019 1.87671 1.92020 1.85939 1.88222 1.92228 1.93439 1.96332 1.87849 1.87860 1.88379 1.91697 1.95753 1.94310 1.87348 1.88039 1.88942 1.93895 1.93415 1.93693 1.88559 1.88255 1.88351 1.94958 1.92335 1.85367 1.94307 1.88999 1.90112 1.92688 1.94573 1.92903 1.88252 1.87901 1.89874 1.91665 1.93294 1.94751 1.89592 1.88852 1.88084 3.14882 3.13624 3.18025 3.13250 -1.30146 2.93691 0.88140 2.69164 0.64683 -1.40868 2.57719 -1.53133 0.54849 -1.41616 0.75851 2.83832 2.93452 0.77686 -1.17291 -1.38576 2.73977 0.79000 0.77640 -1.38125 2.95217 3.11380 -1.08339 1.00336 1.13378 -3.06341 -0.97666 -1.07914 1.00686 3.09361 0.95820 3.04503 -1.12543 3.05670 -1.13966 0.97307 -1.04602 1.04081 -3.12965 -1.33932 0.83983 2.90582 0.83306 3.01221 -1.20499 2.78886 -1.31517 0.75082 -3.02649 -0.94969 1.16106 1.03377 3.11057 -1.06186 -1.00586 1.07094 -3.10149 3.00934 -1.19206 0.92810 -1.06980 1.01198 3.13214 0.96464 3.04643 -1.11660 -1.12012 3.06668 0.97427 3.07123 0.97485 -1.11757 1.01501 -1.08137 3.10940 1.00260 -1.16691 3.05975 -1.20553 2.90814 0.85162 3.04194 0.87242 -1.18410 3.05017 0.95804 -1.15603 -1.07459 3.11646 1.00239 1.01493 -1.07720 3.09192 0.99905 3.09298 -1.09495 -1.17421 0.91972 3.01497 3.02606 -1.16319 0.93206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005613 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588209e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 7 18 3 5 6 4 16 17 8 9 10 19 20 21 22 23 24 11 14 25 26 27 28 29 30 31 32 33 34 12 13 35 36 37 38 39 40 41 15 42 1.5115 1.486 1.0288 1.5706 1.5516 1.5549 1.5711 1.1095 1.1089 1.5552 1.5517 1.5585 1.1005 1.1083 1.105 1.1056 1.1044 1.1039 1.5738 1.4901 1.1083 1.1071 1.1071 1.1022 1.107 1.105 1.106 1.1063 1.1065 1.1067 1.545 1.5434 1.1098 1.1051 1.1058 1.1058 1.1045 1.1057 1.107 1.2351 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 7 1 1 1 3 3 5 2 2 2 4 4 16 3 3 3 8 8 9 2 2 2 19 19 20 2 2 2 22 22 23 1 1 1 11 11 14 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 7 7 7 12 12 13 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 18 18 3 5 6 5 6 6 4 16 17 16 17 17 8 9 10 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 11 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 13 35 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 120.41 110.6636 110.6946 105.7713 104.2204 112.0003 111.0418 114.2563 109.0744 124.136 107.4902 105.1909 105.5686 107.8969 105.1799 112.0573 113.9628 105.7833 109.3608 107.4341 107.9007 111.7397 110.3425 110.2884 107.4812 108.6158 108.261 109.8489 111.3423 111.8373 107.98 107.5839 108.0945 111.1345 113.4657 107.525 110.0162 106.5327 107.8423 110.1387 110.8316 112.4891 107.6307 107.6364 107.9328 109.8338 112.1594 111.3331 107.3405 107.7385 108.2548 111.0941 110.8188 110.9795 108.0362 107.8614 107.9161 111.7042 110.2005 106.2084 111.3279 108.2851 108.9284 110.4018 111.4825 110.526 107.8603 107.6573 108.791 109.8164 110.7494 111.5839 108.6293 108.2025 107.7646 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 7 14 7 14 15 14 15 42 15 6 22 6 -1 -1 -2 180.4214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6951 182.2158 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 7 7 18 18 18 2 2 2 18 18 18 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 16 16 16 17 17 17 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 1 1 1 14 14 14 25 25 25 7 7 7 13 13 13 35 35 35 7 7 7 12 12 12 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 3 5 6 11 14 25 11 14 25 4 16 17 4 16 17 4 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 13 35 12 13 35 12 13 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -74.5283 168.3126 50.5382 154.2261 37.0671 -80.7074 147.6496 -87.7493 31.4179 -81.1182 43.4829 162.6501 168.1436 44.5285 -67.1899 -79.3894 156.9955 45.2771 44.4865 -79.1287 169.153 178.4226 -62.0564 57.505 64.9748 -175.5041 -55.9428 -61.8066 57.7144 177.2757 54.7917 174.3557 -64.5929 175.0292 -65.4068 55.6447 -60.0457 59.5183 -179.4303 -76.6998 48.1566 166.5267 47.7598 172.6162 -69.0137 159.8224 -75.3213 43.0489 -173.4047 -54.4118 66.5236 59.2323 178.2252 -60.8394 -57.6287 61.3642 -177.7003 172.3594 -68.3652 53.1123 -61.3586 57.9169 179.3943 55.2071 174.4825 -64.04 -64.1695 175.7171 55.8306 175.9759 55.8625 -64.024 58.1627 -61.9507 178.1628 57.5015 -66.8013 175.3649 -69.0241 166.6732 48.8394 174.3417 50.039 -67.7948 174.7574 54.8877 -66.2423 -61.5739 178.5563 57.4264 58.1465 -61.7233 177.1468 57.2565 177.2314 -62.7191 -67.2629 52.712 172.7615 173.3991 -66.626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,12,13,8,9,10,5,6,14,3,11,7,4,2,1/E:(2,3)(4,5,6)(7,8)/CRV:1.2,9.2/rA:42NCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s1;s4;s4;s4;s7;s11;s11;s7;s14;s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.513554 0.000000 2.441396 1.551998 0.000000 3.923990 2.712782 1.551170 0.000000 2.423115 1.540817 2.573404 3.268805 0.000000 2.523577 1.540163 2.575200 3.302934 2.510287 0.000000 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3.924539 3.004989 3.513280 0.000000 2.669762 2.198089 3.538400 4.495564 1.108326 2.754311 4.018885 5.344442 4.291998 5.700027 5.097509 5.084321 5.593675 4.387682 5.000164 4.317085 3.652746 2.269984 1.781105 0.000000 2.628180 2.194871 2.786538 3.808264 1.104953 3.499117 4.098397 5.056838 3.726975 4.616140 4.856760 4.954928 4.847192 5.005538 5.923443 3.654999 2.378408 2.634321 1.791209 1.793540 0.000000 2.756331 2.192533 3.568170 4.326891 2.765770 1.105553 3.275802 4.397164 4.528806 5.794226 4.786801 5.242957 5.623240 3.028491 3.352495 3.930556 4.327270 2.763013 3.152348 2.526816 3.769132 0.000000 3.501027 2.210711 2.941633 3.046149 2.783679 1.104404 4.139942 3.002260 3.021997 4.603080 5.659931 6.392125 6.101412 4.319319 4.834336 3.517005 3.844404 3.872676 2.606876 3.098532 3.813178 1.787667 0.000000 2.862061 2.216562 2.874072 3.430501 3.509860 1.103904 2.845925 3.064553 4.128780 4.805592 4.391911 5.341283 5.008901 2.881508 3.460022 2.856103 3.895235 3.424467 3.828298 3.778353 4.372070 1.782762 1.787630 0.000000 2.104320 2.673206 2.790520 3.978688 4.137462 3.000882 1.108261 4.014732 5.197942 4.751689 2.167433 3.504179 2.667718 2.112010 3.255592 2.038618 3.404547 2.958311 4.878641 4.538411 4.467409 3.505105 3.939608 2.485306 0.000000 5.688465 4.500626 3.548274 2.197705 5.360426 4.281806 5.937930 1.107053 2.770024 2.722550 7.082638 8.311732 6.803793 6.628240 7.405655 3.680944 4.328854 6.536171 4.987231 6.225689 5.889910 5.337064 3.780677 4.063400 5.090517 0.000000 4.605566 3.786775 2.807776 2.206578 5.042712 3.680956 4.513100 1.107074 3.508526 2.764656 5.545180 6.895527 5.303543 5.253471 6.105672 2.429333 3.703570 5.553128 5.047048 5.860873 5.521838 4.739338 3.658877 3.148738 3.535789 1.787063 0.000000 4.489751 3.300949 2.926550 2.223739 4.316033 2.657376 4.703184 1.102205 2.816672 3.499436 6.065114 7.200571 6.152812 5.138941 5.796398 3.094541 3.965656 5.236938 4.093573 4.982861 5.075639 3.656352 2.211048 2.378797 3.981485 1.783200 1.786584 0.000000 5.757929 4.348460 3.562317 2.190572 4.426760 4.539844 6.589108 2.782087 1.106961 2.703987 7.720206 8.617687 7.366621 7.418407 8.259100 4.332167 3.894432 6.393584 3.669837 5.352479 4.785992 5.465061 3.819876 4.936530 6.073844 2.556833 3.790400 3.172482 0.000000 4.609470 3.103029 2.969725 2.218570 3.060909 3.055038 5.548589 2.788465 1.104974 3.501164 6.853442 7.600328 6.828291 6.164669 6.888342 3.890199 3.511124 5.081669 2.250280 3.815253 3.730303 3.835658 2.239259 3.694534 5.230191 3.110536 3.821703 2.618303 1.781981 0.000000 4.725839 3.430522 2.840080 2.208959 3.076148 4.116221 5.839390 3.512301 1.105984 2.800510 6.844868 7.501282 6.482352 6.789424 7.709573 3.861741 2.784033 5.225909 2.367893 4.065780 3.186540 4.913306 3.655697 4.784783 5.581584 3.795299 4.378273 3.836431 1.787337 1.791588 0.000000 5.010438 4.194478 2.770345 2.212223 4.502644 5.190624 5.729329 3.491668 2.749558 1.106327 6.302467 7.216772 5.424824 7.010047 8.133136 3.196861 2.368949 5.806924 4.349503 5.610129 4.259663 6.173584 5.098462 5.437731 5.221900 3.733246 3.803052 4.382465 3.016912 3.801392 2.577626 0.000000 5.930602 4.913465 3.483427 2.208852 5.471978 5.444272 6.415343 2.719245 2.777088 1.106499 7.182531 8.310300 6.426046 7.522984 8.545752 3.719012 3.622198 6.808761 5.142679 6.544274 5.539674 6.524624 5.134464 5.474460 5.670747 2.461733 3.066688 3.744359 2.502062 3.774849 3.189882 1.790625 0.000000 4.883297 4.258557 2.696863 2.211083 5.124138 5.015671 5.133121 2.790370 3.494460 1.106747 5.660990 6.866930 4.772158 6.374171 7.487506 2.481227 2.764509 5.849493 5.166725 6.170214 5.081909 6.072880 5.080172 4.887826 4.355627 3.117536 2.585762 3.819610 3.743692 4.381206 3.808505 1.788840 1.789601 0.000000 3.443064 4.702625 4.948967 6.299493 5.857268 5.193534 2.164176 6.454556 7.520584 6.796757 1.109824 2.166764 2.173723 2.619414 3.469384 4.180482 5.167092 3.825693 6.815990 6.014672 5.905087 5.333845 6.245177 4.760259 2.498828 7.500090 5.842612 6.470488 8.437277 7.595932 7.722089 7.074951 7.779549 6.204356 0.000000 4.042751 5.537522 5.980624 7.517059 6.141160 6.405199 3.541065 8.097624 8.495695 7.928125 2.190638 1.105113 2.816086 4.050657 4.771291 5.533248 5.788503 3.942004 7.223352 6.115541 5.846666 6.343388 7.460384 6.362365 4.338237 9.164452 7.687373 8.149679 9.513266 8.593223 8.379767 7.867636 9.011795 7.471728 2.494552 0.000000 3.301329 4.773249 5.629106 7.158591 5.361489 5.326350 2.806628 7.603232 7.993353 7.906408 2.204817 1.105761 3.519974 2.764315 3.256738 5.315396 5.679762 2.931733 6.441683 5.096040 5.343052 5.023214 6.409364 5.329861 3.830959 8.707967 7.312850 7.420470 9.052501 7.866484 7.974669 7.963484 8.966437 7.605170 2.534481 1.787049 0.000000 2.727534 4.167308 4.801191 6.370985 4.497254 5.198659 2.883509 7.146547 7.129293 6.923908 2.192727 1.105786 2.785117 3.605215 4.472301 4.651008 4.531200 2.437171 5.588495 4.440616 4.148928 5.116382 6.185083 5.422261 3.829715 8.213463 6.960089 7.154770 8.192658 7.172620 6.909437 6.768220 8.024031 6.691056 3.092832 1.784761 1.798109 0.000000 2.700700 3.636297 3.310437 4.706271 4.382706 4.915684 2.767461 5.541501 5.792017 4.799505 2.181212 2.853818 1.104464 4.197518 5.401240 2.876092 2.877616 3.315131 5.255690 4.941283 3.946172 5.389868 5.734263 4.944466 2.943973 6.498883 5.201524 5.919642 6.701625 6.193154 5.647841 4.667325 5.884726 4.347413 3.088275 3.262719 3.847890 2.643557 0.000000 4.046332 5.202208 4.930305 6.258913 6.059513 6.277254 3.527690 6.863341 7.476448 6.232682 2.194024 2.751857 1.105669 4.685041 5.756200 4.251354 4.620492 4.526569 6.984935 6.482805 5.661700 6.652123 7.194490 6.095390 3.713197 7.808603 6.300944 7.236679 8.342092 7.870181 7.404015 6.182361 7.258962 5.559134 2.564666 2.564420 3.789971 3.042793 1.795143 0.000000 3.516233 4.312927 3.749373 4.888810 5.481208 5.211891 2.840403 5.268136 6.271135 4.884448 2.205607 3.519049 1.107044 4.119532 5.271777 2.833851 3.724541 4.323175 6.260826 6.072046 5.310316 5.799359 6.036679 4.853270 2.494695 6.181554 4.597201 5.697262 7.049025 6.690185 6.410676 5.089906 5.848566 4.116921 2.492580 3.796463 4.379896 3.834943 1.791442 1.787447 0.000000 4.582944 5.254011 6.379842 7.444332 6.143079 4.572501 3.799209 7.168479 8.147992 8.653483 4.576273 4.766154 6.041310 2.309628 1.074533 6.081505 7.059229 4.385943 6.882842 5.699078 6.804028 3.935111 5.467170 4.194380 4.289821 8.167384 6.935242 6.499459 9.058902 7.620384 8.571137 9.130749 9.472022 8.479863 4.364146 5.554199 3.965269 5.350950 6.459770 6.736978 6.300146 0.000000 0.8449144 0.3366285 0.3019584 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= 201 201 201 201 202 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9796 LenP2D= 31821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.02D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -603.016613510342 -603.167427026315 -0.150813515973 -603.475385887629 -0.307958861315 -603.477917110179 -0.002531222550 -603.481155657737 -0.003238547557 -603.481722273236 -0.000566615499 -603.481784207748 -0.000061934513 -603.481787818556 -0.000003610807 -603.481963036004 -0.000175217448 -603.481963424084 -0.000000388080 -603.481963410523 0.000000013561 -603.481963442662 -0.000000032139 -603.481963446997 -0.000000004335 -603.481963447243 -0.000000000246 -603.481963447222 0.000000000021 -603.481963447 15 6.007410427213e+02 -3.582097273903e+03 1.286640602700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12670279e-01 9.10873195e-02 -8.75046332e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006128165 -0.001774410 0.008657883 0.007825374 -0.002648361 -0.005291755 0.002434538 -0.006596267 0.001472385 -0.002532597 -0.001672071 0.004503969 -0.005476280 -0.002626951 0.000550545 -0.004878413 0.004681247 -0.000693774 -0.004567593 -0.011716097 0.005397235 -0.002114318 0.002582414 -0.003025882 -0.001533993 0.002310183 -0.003869168 0.000060020 0.001140577 -0.002441194 0.000596975 0.000411415 0.010879035 0.000800822 0.002139853 -0.003005186 -0.002222486 -0.003118673 -0.002767101 -0.015769216 -0.038144010 0.003168378 0.009622004 0.022150570 -0.000157188 -0.004164228 0.000383078 -0.000612396 0.000172313 0.001961600 -0.001056823 0.001465017 0.002386910 -0.004856484 0.004919772 0.003573981 -0.003405910 0.006377084 0.006095284 -0.003934879 0.001150405 -0.005437799 0.000398539 0.005552567 0.001532905 -0.005010615 0.001909831 0.002380652 -0.002668089 0.001102796 0.001696267 0.005998093 0.010732576 0.000136974 -0.011674238 -0.007920001 -0.002265554 0.001758433 0.004069986 0.003328997 0.006028441 -0.004869600 0.000203397 0.000348082 -0.007758999 -0.000226493 0.003390817 -0.005744758 -0.001504020 0.000722156 0.003350170 -0.007118511 -0.001454824 0.003504417 -0.007524012 -0.001746886 -0.008252798 0.000532584 0.000091423 0.004442047 0.003838436 0.006489703 -0.003035047 -0.001054761 -0.004801173 0.004770094 -0.003686493 0.002330470 0.002876701 0.006501918 -0.000862298 -0.003782837 -0.003159277 -0.004142332 -0.001770341 0.000879047 -0.003449868 0.006330486 -0.004162869 0.001559212 -0.004171475 0.000294491 0.007588993 0.012627148 0.033293849 -0.000405729 0.038144010 0.006781025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.498033564342 -603.498046427298 -0.000012862956 -603.498046324486 0.000000102812 -603.498046452490 -0.000000128004 -603.498046476102 -0.000000023612 -603.498046476932 -0.000000000830 -603.498046477001 -0.000000000069 -603.498046477003 -0.000000000003 -603.498046477 8 6.000212448921e+02 -3.557835826524e+03 1.274942724221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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19:59:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.361802 0.287266 -0.435817 0.298061 -0.760988 -0.720755 -0.197652 -0.715485 -0.716318 -0.741016 -0.050423 -0.758326 -0.728994 0.264659 -0.571221 0.180716 0.219379 0.257580 0.206364 0.209772 0.232308 0.220030 0.203582 0.224504 0.217332 0.212071 0.210686 0.204783 0.211861 0.204368 0.214283 0.216989 0.215248 0.213884 0.202274 0.220286 0.236017 0.223326 0.240458 0.214826 0.204488 0.291398 0.00000 -9.90051 -9.89582 -9.88190 -9.87923 -9.87719 -9.87617 -9.87460 -9.87389 -9.87346 -9.87193 -0.82646 -0.74246 -0.72394 -0.68222 -0.66885 -0.61890 -0.61618 -0.60896 -0.60479 -0.60181 -0.59951 -0.50883 -0.50026 -0.47989 -0.46041 -0.43312 -0.42641 -0.40369 -0.39797 -0.39238 -0.38872 -0.37616 -0.37027 -0.36637 -0.36023 -0.34118 -0.33384 -0.33000 -0.32381 -0.32287 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-0.22152 0.62541 -0.13597 0.31752 0.76872 -0.10518 -0.73801 -0.57153 0.30092 -1.06445 -0.18376 -0.09092 -0.92724 1.55664 -1.23335 0.27537 0.37635 -0.64385 -0.23228 -0.31563 -1.26123 0.48345 -1.45474 -0.48529 -0.39884 0.20108 0.35227 -1.19548 -0.06694 0.38962 0.03222 -0.08280 -0.65441 -0.11295 0.30000 0.16802 0.17324 -0.04337 0.19258 -0.12999 0.09103 0.05454 0.08350 -0.00669 0.16822 0.17380 0.14635 0.04873 0.35492 -0.25333 0.06822 -0.49580 0.20165 0.44114 -0.95001 1.56752 1.18150 -1.96275 -0.53210 0.98432 -0.77928 1.16138 1.01793 -0.06121 -0.10238 0.03899 0.07937 0.01133 -0.02510 0.00631 -0.02455 -0.03805 -0.02984 0.08854 -0.05647 0.02652 0.02207 -0.16061 0.00740 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15937 0.83092 0.82593 0.81791 0.90010 1.21477 0.92047 0.10937 0.48948 0.09846 1.17448 0.81394 0.73279 0.50612 0.76541 0.86969 0.87494 -0.02785 0.01112 0.00542 1.17435 0.81405 0.72371 0.65273 0.85860 0.89053 0.89087 0.06208 0.17131 0.15746 1.17442 0.81404 0.72530 0.48633 0.84668 0.84887 0.84941 0.02307 -0.04258 -0.03214 1.17425 0.81420 0.72375 0.72140 0.92690 0.91757 0.86477 0.25816 0.23017 0.15043 1.17425 0.81423 0.72410 0.70931 0.91780 0.86958 0.92087 0.20831 0.14999 0.24005 1.17435 0.81402 0.73236 0.62292 0.90244 0.83812 0.86330 0.07950 0.05826 0.10331 1.17427 0.81425 0.72421 0.71030 0.91247 0.89275 0.89421 0.22115 0.18485 0.20411 1.17427 0.81426 0.72412 0.71037 0.89729 0.91433 0.88819 0.20464 0.23446 0.16698 1.17430 0.81422 0.72567 0.70713 0.91103 0.87836 0.90245 0.23051 0.16634 0.21562 1.17439 0.81409 0.72741 0.56554 0.85218 0.85964 0.88026 0.03936 0.04513 0.09306 1.17424 0.81432 0.72327 0.69929 0.89583 0.92127 0.89068 0.20164 0.23684 0.18358 1.17425 0.81431 0.72461 0.69894 0.91212 0.87748 0.91513 0.20436 0.17038 0.22438 1.17462 0.81379 0.76521 0.28283 0.80579 0.92440 0.78843 0.11937 -0.05763 0.15943 1.17451 0.81407 0.73831 0.56553 0.82692 0.94119 0.79332 0.25502 0.18032 0.26026 0.51688 0.29273 0.51299 0.28858 0.50542 0.23201 0.51434 0.24072 0.51091 0.28646 0.51004 0.26040 0.51035 0.27412 0.51321 0.28358 0.51324 0.26325 0.51309 0.26638 0.51110 0.28382 0.51159 0.28363 0.51547 0.24464 0.51096 0.28269 0.51404 0.28048 0.51202 0.27491 0.51170 0.27587 0.51136 0.27895 0.51141 0.27647 0.51566 0.27924 0.51121 0.27442 0.51032 0.25796 0.50970 0.26990 0.50717 0.25156 0.51090 0.27707 0.51187 0.29049 0.49986 0.22153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.366786 0.273948 -0.395701 0.306601 -0.781603 -0.728473 -0.188575 -0.732579 -0.728899 -0.725629 -0.051053 -0.740958 -0.715955 0.223769 -0.549448 0.190394 0.198432 0.262570 0.244939 0.202623 0.229557 0.215533 0.203211 0.223507 0.220531 0.205078 0.204788 0.239891 0.206344 0.205475 0.213072 0.212425 0.209686 0.212126 0.205103 0.214372 0.231729 0.220401 0.241275 0.212030 0.197639 0.278610 0.00000 -2.21452136e-01 3.32429924e-02 -1.44060649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5629 0.0845 -0.3662 0.6768 -96.6801 -96.9198 -95.5629 0.9817 -0.4648 -1.4730 -0.2925 -0.5322 0.8247 0.9817 -0.4648 -1.4730 1.9771 14.1179 14.7362 16.6498 1.5473 5.8241 4.8049 -2.2776 -2.3245 -5.5845 -3739.4183 -1085.4696 -876.8594 -169.1719 -43.6504 -86.1535 93.8903 -39.8985 100.3684 -773.9539 -784.6626 -355.5557 13.6944 -17.0308 -63.2789 0 -603.4980465 6.418E-9 1.186E-5 -0.2174466,-0.395688,0.6131346,0.7298685,-0.3455366,-1.0951718 C01 [X(C14H27N1)] -0.2214521 0.033243 -0.1440606 @ -0.000003474 -0.000028513 -0.000039927 -0.000022768 0.000011940 0.000001838 -0.000010613 -0.000007772 0.000014402 0.000002009 -0.000012478 -0.000003020 0.000001883 -0.000007112 -0.000005859 0.000036431 -0.000001914 -0.000002484 0.000020451 0.000029195 0.000061459 -0.000004652 0.000010658 0.000002371 -0.000014595 -0.000001259 -0.000020138 0.000010748 0.000005890 -0.000009710 0.000004905 -0.000007643 -0.000006273 -0.000000427 -0.000004302 0.000002970 -0.000008965 -0.000000726 0.000007518 -0.000031979 -0.000046095 0.000000440 0.000000881 0.000010368 0.000009247 -0.000000151 -0.000007363 0.000000478 -0.000001484 0.000001373 -0.000004518 0.000000545 0.000015473 -0.000011566 0.000014330 0.000007873 0.000002474 0.000006699 0.000010820 -0.000009970 0.000004901 0.000008072 -0.000003154 -0.000001653 0.000004128 -0.000002545 -0.000004219 0.000000888 0.000008231 0.000014233 0.000004485 0.000006777 0.000000958 0.000004525 0.000002472 -0.000005843 0.000001160 -0.000000724 -0.000003190 0.000000971 0.000004752 -0.000009820 -0.000010566 0.000006709 0.000003146 0.000006354 -0.000008830 0.000012413 0.000007554 -0.000006109 -0.000001725 0.000001871 -0.000001899 -0.000001687 -0.000003628 -0.000013381 -0.000003678 0.000003101 -0.000009134 0.000001579 -0.000001945 -0.000004990 -0.000006543 -0.000001258 0.000008890 -0.000000123 -0.000002745 0.000006281 -0.000000918 -0.000000876 0.000005357 -0.000002953 0.000003577 -0.000001172 0.000001491 0.000001435 0.000000157 0.000000982 -0.000006199 0.000000855 -0.000002710 -0.000005504 0.000004042 0.000005584 0.000006187 0.000007681 182.15649999999994 AuxInfo=1/0/N:15,12,13,8,9,10,5,6,14,3,11,7,4,2,1/E:(2,3)(4,5,6)(7,8)/CRV:1.2,9.2/rA:42NCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s1;s4;s4;s4;s7;s11;s11;s7;s14;s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000221569 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,12,13,8,9,10,5,6,14,3,11,7,4,2,1/E:(2,3)(4,5,6)(7,8)/CRV:1.2,9.2/rA:42NCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s1;s4;s4;s4;s7;s11;s11;s7;s14;s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29464.inp" -scrdir="/scratch/" chk=000221569-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221569 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000438 0.000079 0.060984 0.019368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.477914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.3737998466 204 468 204 59 59 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,12,13,8,9,10,5,6,14,3,11,7,4,2,1/E:(2,3)(4,5,6)(7,8)/CRV:1.2,9.2/rA:42NCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s1;s4;s4;s4;s7;s11;s11;s7;s14;s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511513 0.000000 2.458044 1.570609 0.000000 3.963188 2.775739 1.571130 0.000000 2.417538 1.551630 2.573786 3.485845 0.000000 2.542266 1.554868 2.625060 3.259576 2.530220 0.000000 1.485973 2.601276 3.183188 4.582242 3.830800 3.077805 0.000000 4.608653 3.482251 2.592769 1.555242 4.502013 3.312575 4.835814 0.000000 4.692696 3.277834 2.618470 1.551671 3.338242 3.617429 5.610257 2.535055 0.000000 4.906323 4.000610 2.495870 1.558489 4.616924 4.734028 5.427148 2.509993 2.514591 0.000000 2.524165 3.877031 4.168796 5.628160 4.903587 4.617378 1.573805 6.013946 6.753995 6.143064 0.000000 3.005221 4.514541 5.109293 6.661061 5.140276 5.333245 2.581188 7.225670 7.578375 7.228564 1.545050 0.000000 3.069268 4.153393 3.896082 5.255067 5.126677 5.194989 2.556648 5.824756 6.482375 5.383046 1.543399 2.550268 0.000000 2.488352 3.393880 4.318097 5.564224 4.513943 3.239253 1.490090 5.545483 6.455262 6.611341 2.510503 3.103578 3.853904 0.000000 3.575582 4.336740 5.397607 6.538271 5.323699 3.841804 2.724747 6.364604 7.321431 7.686988 3.576361 3.908078 5.008791 1.235122 0.000000 2.529769 2.178380 1.109529 2.152960 3.477887 3.004931 2.709584 2.676894 3.521988 2.738696 3.551803 4.741996 3.199436 3.931171 5.065576 0.000000 2.686313 2.146944 1.108949 2.183817 2.628602 3.519197 3.604678 3.503802 2.971226 2.550645 4.257830 5.014926 3.712930 4.899802 6.041820 1.762154 0.000000 1.028840 2.107301 3.335950 4.790798 2.442670 2.931537 2.084985 5.471008 5.297606 5.792985 2.913212 2.868767 3.689398 2.617889 3.484310 3.543740 3.453226 0.000000 3.408484 2.209902 2.879661 3.277361 1.100522 2.805878 4.739767 4.298633 2.660576 4.456158 5.895507 6.224555 6.027636 5.373453 6.120296 3.924539 3.004989 3.513280 0.000000 2.669761 2.198088 3.538400 4.495564 1.108327 2.754310 4.018885 5.344442 4.291998 5.700027 5.097509 5.084321 5.593675 4.387681 5.000164 4.317085 3.652746 2.269984 1.781105 0.000000 2.628179 2.194871 2.786538 3.808265 1.104953 3.499116 4.098398 5.056839 3.726975 4.616141 4.856761 4.954928 4.847192 5.005538 5.923442 3.654999 2.378409 2.634320 1.791209 1.793540 0.000000 2.756331 2.192533 3.568171 4.326891 2.765771 1.105554 3.275803 4.397165 4.528806 5.794226 4.786802 5.242958 5.623240 3.028491 3.352496 3.930556 4.327270 2.763014 3.152348 2.526816 3.769132 0.000000 3.501027 2.210711 2.941633 3.046149 2.783679 1.104405 4.139943 3.002260 3.021997 4.603079 5.659932 6.392126 6.101412 4.319319 4.834336 3.517005 3.844404 3.872677 2.606876 3.098532 3.813178 1.787667 0.000000 2.862060 2.216561 2.874072 3.430500 3.509860 1.103904 2.845925 3.064553 4.128780 4.805592 4.391911 5.341283 5.008900 2.881507 3.460022 2.856103 3.895234 3.424467 3.828298 3.778353 4.372070 1.782762 1.787630 0.000000 2.104320 2.673206 2.790521 3.978687 4.137462 3.000882 1.108261 4.014733 5.197942 4.751688 2.167433 3.504178 2.667717 2.112011 3.255592 2.038617 3.404547 2.958312 4.878641 4.538411 4.467409 3.505106 3.939609 2.485306 0.000000 5.688465 4.500626 3.548273 2.197705 5.360426 4.281805 5.937929 1.107052 2.770024 2.722551 7.082637 8.311732 6.803792 6.628240 7.405655 3.680945 4.328854 6.536171 4.987231 6.225689 5.889910 5.337063 3.780676 4.063400 5.090517 0.000000 4.605566 3.786776 2.807776 2.206578 5.042712 3.680957 4.513100 1.107075 3.508526 2.764656 5.545180 6.895527 5.303543 5.253471 6.105672 2.429334 3.703569 5.553129 5.047049 5.860873 5.521839 4.739339 3.658877 3.148739 3.535789 1.787063 0.000000 4.489750 3.300949 2.926549 2.223739 4.316033 2.657376 4.703184 1.102204 2.816671 3.499435 6.065114 7.200571 6.152811 5.138941 5.796398 3.094541 3.965656 5.236938 4.093573 4.982861 5.075639 3.656352 2.211048 2.378798 3.981485 1.783199 1.786584 0.000000 5.757929 4.348461 3.562317 2.190573 4.426761 4.539844 6.589108 2.782087 1.106961 2.703987 7.720206 8.617688 7.366621 7.418407 8.259100 4.332168 3.894432 6.393584 3.669838 5.352480 4.785993 5.465062 3.819876 4.936530 6.073844 2.556833 3.790400 3.172482 0.000000 4.609469 3.103030 2.969725 2.218570 3.060909 3.055037 5.548589 2.788465 1.104974 3.501163 6.853442 7.600329 6.828290 6.164669 6.888342 3.890199 3.511124 5.081669 2.250280 3.815254 3.730303 3.835658 2.239258 3.694534 5.230191 3.110535 3.821702 2.618302 1.781981 0.000000 4.725838 3.430523 2.840080 2.208959 3.076148 4.116221 5.839390 3.512302 1.105985 2.800510 6.844868 7.501282 6.482351 6.789425 7.709573 3.861741 2.784033 5.225909 2.367893 4.065780 3.186540 4.913307 3.655697 4.784783 5.581585 3.795300 4.378274 3.836431 1.787338 1.791589 0.000000 5.010438 4.194478 2.770345 2.212223 4.502644 5.190624 5.729329 3.491669 2.749558 1.106327 6.302467 7.216772 5.424824 7.010047 8.133136 3.196861 2.368949 5.806924 4.349503 5.610129 4.259664 6.173585 5.098463 5.437731 5.221900 3.733246 3.803052 4.382465 3.016913 3.801392 2.577627 0.000000 5.930602 4.913466 3.483427 2.208852 5.471978 5.444272 6.415343 2.719245 2.777088 1.106500 7.182531 8.310300 6.426046 7.522985 8.545752 3.719012 3.622198 6.808762 5.142679 6.544274 5.539675 6.524625 5.134464 5.474460 5.670747 2.461733 3.066687 3.744359 2.502062 3.774849 3.189882 1.790625 0.000000 4.883297 4.258557 2.696863 2.211083 5.124138 5.015671 5.133121 2.790371 3.494460 1.106747 5.660989 6.866930 4.772158 6.374172 7.487506 2.481227 2.764509 5.849493 5.166725 6.170214 5.081910 6.072880 5.080173 4.887827 4.355627 3.117537 2.585763 3.819610 3.743692 4.381206 3.808505 1.788839 1.789601 0.000000 3.443065 4.702626 4.948968 6.299493 5.857268 5.193534 2.164176 6.454557 7.520584 6.796757 1.109824 2.166765 2.173724 2.619415 3.469384 4.180482 5.167092 3.825694 6.815991 6.014673 5.905087 5.333846 6.245178 4.760259 2.498828 7.500090 5.842613 6.470488 8.437278 7.595932 7.722089 7.074951 7.779549 6.204356 0.000000 4.042752 5.537521 5.980624 7.517059 6.141159 6.405199 3.541065 8.097624 8.495695 7.928124 2.190638 1.105113 2.816086 4.050658 4.771291 5.533248 5.788503 3.942004 7.223352 6.115540 5.846666 6.343388 7.460385 6.362365 4.338237 9.164452 7.687374 8.149679 9.513266 8.593223 8.379767 7.867636 9.011795 7.471728 2.494553 0.000000 3.301329 4.773249 5.629106 7.158591 5.361489 5.326350 2.806629 7.603233 7.993353 7.906408 2.204818 1.105761 3.519974 2.764316 3.256738 5.315396 5.679763 2.931734 6.441684 5.096040 5.343052 5.023214 6.409365 5.329861 3.830959 8.707967 7.312850 7.420470 9.052502 7.866485 7.974670 7.963484 8.966438 7.605171 2.534482 1.787049 0.000000 2.727535 4.167308 4.801192 6.370985 4.497254 5.198660 2.883510 7.146548 7.129293 6.923908 2.192727 1.105786 2.785118 3.605216 4.472301 4.651008 4.531200 2.437172 5.588496 4.440616 4.148928 5.116383 6.185084 5.422261 3.829716 8.213463 6.960090 7.154770 8.192658 7.172620 6.909438 6.768221 8.024031 6.691056 3.092833 1.784760 1.798110 0.000000 2.700700 3.636297 3.310437 4.706271 4.382706 4.915684 2.767461 5.541502 5.792017 4.799505 2.181212 2.853818 1.104464 4.197518 5.401240 2.876092 2.877616 3.315132 5.255690 4.941282 3.946172 5.389869 5.734263 4.944466 2.943972 6.498883 5.201524 5.919642 6.701626 6.193154 5.647841 4.667325 5.884726 4.347413 3.088275 3.262719 3.847891 2.643557 0.000000 4.046332 5.202207 4.930305 6.258912 6.059513 6.277253 3.527689 6.863341 7.476448 6.232681 2.194023 2.751856 1.105669 4.685041 5.756200 4.251353 4.620492 4.526569 6.984935 6.482804 5.661699 6.652123 7.194489 6.095390 3.713196 7.808603 6.300944 7.236679 8.342092 7.870181 7.404015 6.182361 7.258961 5.559134 2.564666 2.564420 3.789971 3.042793 1.795143 0.000000 3.516234 4.312928 3.749374 4.888810 5.481209 5.211891 2.840403 5.268137 6.271135 4.884448 2.205606 3.519049 1.107043 4.119533 5.271777 2.833851 3.724542 4.323175 6.260827 6.072046 5.310316 5.799360 6.036679 4.853270 2.494694 6.181554 4.597201 5.697262 7.049026 6.690186 6.410676 5.089907 5.848566 4.116921 2.492580 3.796463 4.379897 3.834943 1.791442 1.787446 0.000000 4.582945 5.254011 6.379842 7.444331 6.143080 4.572502 3.799209 7.168479 8.147992 8.653482 4.576274 4.766154 6.041310 2.309628 1.074533 6.081505 7.059229 4.385943 6.882843 5.699077 6.804028 3.935111 5.467171 4.194380 4.289821 8.167383 6.935243 6.499459 9.058903 7.620384 8.571137 9.130749 9.472022 8.479864 4.364146 5.554200 3.965270 5.350951 6.459770 6.736978 6.300147 0.000000 C14H27N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,12,13,8,9,10,5,6,14,3,11,7,4,2,1/E:(2,3)(4,5,6)(7,8)/CRV:1.2,9.2/rA:42NCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s1;s4;s4;s4;s7;s11;s11;s7;s14;s3;s3;s1;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8449143 0.3366285 0.3019584 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= 10440 NPrTT= 51117 LenC2= 9796 LenP2D= 31821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.02D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -603.053436315670 -603.194401964852 -0.140965649182 -603.491980711200 -0.297578746348 -603.493384650582 -0.001403939382 -603.497011553840 -0.003626903257 -603.497886971242 -0.000875417403 -603.497964344772 -0.000077373530 -603.497967573882 -0.000003229110 -603.498002770978 -0.000035197096 -603.498003435108 -0.000000664130 -603.498003416451 0.000000018657 -603.498003467825 -0.000000051374 -603.498003468814 -0.000000000989 -603.498003468990 -0.000000000176 -603.498003469068 -0.000000000078 -603.498003469093 -0.000000000025 -603.498003469 16 6.000214366718e+02 -3.557835923880e+03 1.274942683893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078243. IVT= 146278 IEndB= 146278 NGot= 939524096 MDV= 720753314 LenX= 720753314 LenY= 720711257 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= 20910 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222944009. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 1.67D+02 4.94D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 2.70D+01 1.57D+00. 126 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 2.27D-01 6.38D-02. 126 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 4.52D-05 8.89D-04. 47 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 3.80D-09 5.91D-06. 3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 7.97D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 554 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.664 -11.648 160.026 -5.040 5.434 136.333 256.683 -29.145 270.186 -13.394 15.096 229.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3180.300S Mon Dec 4 20:13:15 2017 -13.97653 -9.94596 -9.93702 -9.90996 -9.90484 -9.90053 -9.89582 -9.88189 -9.87922 -9.87719 -9.87617 -9.87459 -9.87388 -9.87347 -9.87193 -0.82645 -0.74246 -0.72394 -0.68222 -0.66885 -0.61890 -0.61618 -0.60896 -0.60480 -0.60182 -0.59951 -0.50883 -0.50026 -0.47989 -0.46041 -0.43313 -0.42641 -0.40369 -0.39797 -0.39239 -0.38871 -0.37616 -0.37027 -0.36636 -0.36023 -0.34118 -0.33384 -0.33000 -0.32382 -0.32287 -0.32133 -0.31185 -0.30897 -0.30041 -0.29135 -0.28828 -0.28550 -0.27530 -0.26952 -0.26677 -0.25926 -0.23777 -0.22847 -0.16955 0.00690 0.01232 0.06258 0.07811 0.09542 0.09864 0.10077 0.10487 0.10655 0.11281 0.11645 0.11949 0.12406 0.13149 0.13607 0.14076 0.14536 0.14815 0.15320 0.15816 0.16319 0.16835 0.16975 0.17194 0.17594 0.18036 0.18336 0.18784 0.18892 0.19538 0.19896 0.20346 0.20812 0.21944 0.22152 0.22418 0.22953 0.23739 0.25158 0.25417 0.26007 0.26772 0.27275 0.28320 0.28674 0.29175 0.29484 0.30593 0.31190 0.31821 0.32713 0.32861 0.33828 0.34090 0.35191 0.35757 0.36457 0.37451 0.38934 0.39341 0.39857 0.40282 0.41551 0.42169 0.42386 0.44564 0.44991 0.47139 0.47447 0.48714 0.48819 0.50326 0.52227 0.52527 0.53827 0.54903 0.55669 0.56964 0.58249 0.60896 0.64036 0.66581 0.66635 0.68509 0.73319 0.79231 0.82674 0.83830 0.86785 0.87957 0.89322 0.92677 0.95542 0.96038 0.97081 0.98197 0.99103 0.99455 1.00432 1.02272 1.03675 1.04864 1.06121 1.07211 1.08027 1.09219 1.11747 1.12109 1.13439 1.14294 1.15361 1.16254 1.16824 1.18214 1.19902 1.20142 1.22259 1.23496 1.23914 1.27060 1.28354 1.29542 1.32441 1.32504 1.36787 1.37731 1.40012 1.41968 1.52076 1.56014 22.40034 22.50636 22.55355 22.58381 22.63846 22.64338 22.65124 22.65653 22.65727 22.66909 22.68127 22.70749 22.73143 22.78183 31.55523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.366768 0.274224 -0.395766 0.306988 -0.781479 -0.728403 -0.189250 -0.732747 -0.729147 -0.725711 -0.050696 -0.741066 -0.715950 0.223886 -0.549455 0.190374 0.198394 0.262573 0.244938 0.202626 0.229520 0.215532 0.203207 0.223454 0.220583 0.205065 0.204795 0.239859 0.206367 0.205496 0.213110 0.212437 0.209697 0.212140 0.205066 0.214375 0.231761 0.220420 0.241307 0.211999 0.197635 0.278611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C C C C C C C C -0.104194 0.274224 -0.006997 0.306988 -0.104395 -0.086210 0.031332 -0.083028 -0.104174 -0.091437 0.154370 -0.074511 -0.065009 0.223886 -0.270844 0.00000 -2.17313080e-01 -1.22341593e-01 9.24830712e-02 1.77663601e+02 -1.16475527e+01 1.60025608e+02 -5.03991621e+00 5.43357195e+00 1.36332954e+02 -21.7094 -7.2391 -0.0005 -0.0004 0.0001 4.1158 33.6632 51.1596 61.1486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6890 51.0759 61.1159 77.0277 100.4745 123.1412 153.1564 171.7909 191.7614 203.9166 210.1080 234.2208 237.5658 247.8544 249.6503 263.6889 287.8796 292.6895 315.5457 321.8958 326.4109 348.0278 357.1199 367.6636 383.4496 406.6765 435.7660 467.7404 474.9418 518.5797 539.3950 598.3399 619.0484 628.4243 636.9120 720.2089 774.0787 817.8082 848.9096 893.8306 904.3239 910.8315 917.0299 922.3543 928.1930 932.3645 937.6570 959.6028 973.3561 979.8996 996.6771 1024.1714 1029.2792 1042.9644 1103.1957 1123.2770 1140.7809 1157.0490 1184.9584 1212.1907 1218.8231 1233.1737 1241.1619 1251.0811 1290.6934 1319.9065 1320.6692 1335.6579 1339.6221 1369.5412 1370.9909 1371.8729 1374.9509 1386.2486 1393.2369 1400.2717 1447.8887 1449.1825 1457.7232 1460.4403 1462.9728 1464.7131 1468.3496 1468.8706 1475.8017 1480.1354 1481.4769 1486.9577 1490.4942 1492.7815 1495.2106 1501.5325 2110.8920 2959.6494 2963.8662 2968.3159 2971.1036 2973.6980 2974.7420 2975.5106 2981.1373 2981.4111 2991.3426 3016.2672 3054.2494 3057.8151 3062.4696 3062.7607 3063.9825 3066.5097 3072.7667 3073.1170 3073.5450 3075.3894 3083.8534 3085.0294 3094.6097 3115.2779 3423.6645 3443.1578 3.5271 2.9325 3.0920 2.8725 2.5675 3.0532 2.3596 2.9886 1.5884 1.3945 1.1243 1.3227 2.6139 1.2813 1.0813 2.3223 1.8133 1.1741 3.2965 1.1450 2.3190 2.2867 2.1905 2.1933 2.3371 1.9270 2.5132 2.0685 2.8691 3.3862 2.4779 3.4038 1.8051 1.3368 1.2416 3.7976 3.1987 2.9431 1.8745 2.6314 2.0249 1.3799 1.4867 1.5596 1.5793 1.6372 1.2296 1.6477 2.0069 2.3478 1.3181 1.3996 1.4224 2.2790 1.8620 1.8588 2.3093 2.1790 2.0594 2.5976 2.4851 3.1182 1.2420 3.1484 1.3839 1.4412 1.4768 1.4022 1.3519 1.2340 1.2038 1.2193 1.2133 1.2157 1.2127 1.2073 1.0777 1.1369 1.0632 1.0549 1.0547 1.0461 1.0503 1.0517 1.0540 1.0626 1.0453 1.0585 1.0620 1.0574 1.0659 1.0620 6.0563 1.0575 1.0351 1.0358 1.0389 1.0394 1.0383 1.0383 1.0413 1.0721 1.0820 1.0998 1.0993 1.0996 1.0967 1.0990 1.0994 1.0984 1.0993 1.0995 1.0996 1.0990 1.0996 1.0992 1.0961 1.0963 1.1567 1.0744 0.0022 0.0045 0.0068 0.0100 0.0153 0.0273 0.0326 0.0520 0.0344 0.0342 0.0292 0.0428 0.0869 0.0464 0.0397 0.0951 0.0885 0.0593 0.1934 0.0699 0.1456 0.1632 0.1646 0.1747 0.2025 0.1878 0.2812 0.2666 0.3813 0.5365 0.4248 0.7180 0.4076 0.3110 0.2967 1.1606 1.1293 1.1597 0.7959 1.2386 0.9756 0.6745 0.7366 0.7818 0.8016 0.8385 0.6370 0.8940 1.1202 1.3283 0.7715 0.8650 0.8878 1.4606 1.3351 1.3818 1.7706 1.7187 1.7037 2.2488 2.1751 2.7938 1.1272 2.9034 1.3583 1.4794 1.5176 1.4738 1.4294 1.3637 1.3332 1.3520 1.3514 1.3764 1.3869 1.3947 1.3312 1.4068 1.3312 1.3257 1.3299 1.3222 1.3342 1.3369 1.3525 1.3716 1.3517 1.3789 1.3901 1.3883 1.4040 1.4107 15.8998 5.4577 5.3576 5.3772 5.4035 5.4151 5.4132 5.4163 5.4525 5.6148 5.7043 5.8952 6.0421 6.0576 6.0604 6.0740 6.0810 6.0855 6.1153 6.1177 6.1204 6.1242 6.1612 6.1640 6.1845 6.2688 7.9884 7.5046 0.0309 0.0491 0.1322 0.0440 0.1989 0.1676 0.5419 0.7230 0.3799 0.1966 0.2132 0.3039 0.4951 0.5467 0.5500 0.2196 0.9836 0.0857 0.9222 0.7696 4.7791 0.5233 0.2673 0.2432 0.8607 0.2981 5.3188 20.3220 1.2259 2.1008 10.9963 23.4674 27.9673 85.8176 82.4306 0.9076 2.4137 5.1709 1.2190 0.2226 8.5725 2.2460 0.7007 3.0118 6.4000 5.3107 0.0254 0.9517 5.7886 15.4143 0.4403 0.7796 1.0721 56.9009 11.0583 6.8416 12.8439 40.0695 6.2560 21.4023 12.6199 19.8427 2.8343 35.0437 12.0494 0.2237 1.5207 1.2187 21.2844 23.0963 11.2561 14.6985 37.3844 26.7159 22.5480 11.0301 1.8164 11.3102 6.5153 0.1536 5.3697 4.8247 2.8805 1.8294 3.3040 13.4741 20.2759 8.3649 20.8450 15.2074 6.0688 17.4543 8.6033 37.1844 39.6952 41.6540 41.5099 42.1516 11.5535 30.2175 20.3465 14.4753 17.2984 22.2037 8.8773 19.2459 18.1994 45.1349 40.9806 105.3821 40.5729 43.9855 60.6482 36.4975 42.1075 42.4548 26.2514 25.5846 67.5281 1.8116 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.04 -0.01 0.00 -0.03 -0.03 0.01 0.00 0.04 0.01 0.05 0.04 0.00 -0.11 -0.05 -0.01 0.02 -0.10 0.02 -0.07 -0.01 -0.01 0.15 0.00 0.00 0.00 -0.01 0.02 0.06 0.14 -0.04 -0.01 -0.06 -0.07 0.12 -0.01 -0.11 -0.04 -0.17 0.08 -0.06 0.09 0.14 -0.06 0.19 0.02 0.04 0.06 0.03 -0.04 0.08 -0.01 -0.04 0.00 -0.01 -0.10 -0.07 -0.01 -0.14 -0.10 0.01 -0.15 0.00 -0.02 -0.01 -0.15 -0.02 0.03 -0.13 -0.01 0.07 -0.09 0.02 -0.15 -0.04 -0.01 0.19 0.00 0.00 0.18 0.04 -0.02 0.14 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