Gaussian 09 GINC-KIMIK2030 CBGUSER 000271857 EM64L-G09RevD.01 15-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 314.2295999999998 0 1 AuxInfo=1/0/N:21,18,19,24,25,14,15,22,23,8,9,10,11,13,7,5,6,16,17,12,20,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:42OO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;;s4s16;s14;s15;s1s3s16;s18s19;s16;s17;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23508.inp" -scrdir="/scratch/" chk=000271857.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 000271857 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 16 16 16 14 12 12 12 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 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 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 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 21 22 22 23 23 24 24 25 13 20 12 20 17 41 42 7 8 9 10 11 12 14 15 10 26 11 27 28 29 13 30 31 18 32 19 33 17 20 22 23 21 34 21 35 36 24 37 25 38 25 39 40 1.4431 1.3912 1.2073 1.2198 1.381 1.0205 1.0038 1.4802 1.4051 1.404 1.4019 1.4042 1.4946 1.4038 1.4038 1.3953 1.0897 1.395 1.0899 1.0901 1.094 1.5271 1.11 1.1063 1.3972 1.0892 1.3972 1.0891 1.4249 1.4568 1.4143 1.4278 1.3987 1.0891 1.3987 1.089 1.0886 1.3836 1.0956 1.3811 1.086 1.4114 1.0861 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 17 41 7 7 8 10 10 11 5 5 14 5 5 10 5 5 11 6 6 8 6 6 9 2 2 6 1 1 1 12 12 30 7 7 18 7 7 19 17 17 20 4 4 16 14 14 21 15 15 21 1 1 3 18 18 19 16 16 24 17 17 25 22 22 25 23 23 24 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 41 42 42 8 9 9 11 12 12 14 15 15 10 26 26 11 27 27 8 28 28 9 29 29 6 13 13 12 30 31 30 31 31 18 32 32 19 33 33 20 22 22 16 23 23 21 34 34 21 35 35 3 16 16 19 36 36 24 37 37 25 38 38 25 39 39 24 40 40 116.7093 120.4425 120.6771 116.6747 120.1014 120.1856 119.7127 119.6697 122.367 117.9548 120.0899 120.0788 119.8313 120.1823 119.7742 120.0429 119.9762 119.9378 120.0811 120.1303 120.6086 119.2568 120.3192 119.3058 120.3739 122.4977 122.1944 115.2883 109.0554 110.3378 102.805 111.5768 112.1993 110.5171 119.9314 119.9552 120.1115 119.9319 119.9599 120.1071 120.6616 118.9681 120.3611 121.3925 119.3426 119.2348 120.1836 119.8409 119.9755 120.1828 119.844 119.9732 119.6378 111.3294 129.0018 119.9384 120.0301 120.0315 121.1873 118.2605 120.5516 119.958 119.5681 120.4735 119.6277 120.6327 119.7387 121.0227 119.8878 119.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 20 13 13 41 41 42 42 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 15 15 5 5 14 14 5 5 26 26 5 5 27 27 2 2 2 6 6 6 7 7 32 32 7 7 33 33 20 20 22 22 17 17 22 22 17 17 20 20 4 4 16 16 14 14 34 34 15 15 35 35 16 16 37 37 17 17 38 38 22 22 39 39 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 20 20 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 12 30 31 3 16 16 23 16 23 14 15 14 15 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 2 13 2 13 18 32 18 32 19 33 19 33 6 28 6 28 6 29 6 29 1 30 31 1 30 31 21 34 21 34 21 35 21 35 4 23 4 23 1 3 1 3 24 37 24 37 25 38 25 38 19 36 19 36 18 36 18 36 25 39 25 39 24 40 24 40 23 40 23 40 -92.0466 30.8391 148.7157 -7.3955 174.4506 8.7161 -173.2956 171.2833 -10.7284 -57.263 122.7659 122.5603 -57.4108 -179.6487 0.0786 0.5272 -179.7455 -179.8491 -0.6526 -0.0251 179.1714 -0.6558 178.5873 -179.5772 -0.3341 1.1604 -178.4468 -179.871 0.5218 151.8653 -29.7123 -27.0737 151.3487 -179.8873 -0.3893 0.0839 179.5819 -179.8758 -0.2562 0.153 179.7726 -0.1844 -179.4376 -179.9109 0.8358 -0.8196 178.7834 179.9851 -0.4119 10.5356 -111.6056 123.7522 -167.8921 69.9668 -54.6755 -0.2293 179.742 -179.7265 0.2448 -0.2455 179.787 -179.8645 0.168 -3.0778 178.9318 178.0212 0.0307 174.501 -3.4341 -6.6132 175.4516 -0.3256 179.4004 -179.23 0.4959 -177.7753 1.9876 0.2568 -179.9802 0.1376 -179.8952 -179.8337 0.1336 0.1006 -179.8666 -179.9319 0.1008 0.3297 179.9783 -179.39 0.2586 -0.2594 179.9092 179.9798 0.1484 -0.0327 179.8 -179.6845 0.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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= 17020 NPrTT= 88147 LenC2= 12524 LenP2D= 39091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.36D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00542 0.00752 0.00972 0.01385 0.01654 0.01680 0.01722 0.01737 0.01811 0.01827 0.01856 0.01903 0.01986 0.02013 0.02032 0.02049 0.02053 0.02075 0.02076 0.02085 0.02088 0.02091 0.02103 0.02106 0.02108 0.02111 0.02112 0.02115 0.02117 0.02125 0.02138 0.02153 0.02214 0.03313 0.04434 0.06063 0.06289 0.07289 0.11624 0.13897 0.14800 0.15711 0.15914 0.15991 0.15991 0.15993 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16009 0.16012 0.16046 0.21656 0.21944 0.21990 0.22001 0.22008 0.22388 0.22934 0.23406 0.23602 0.24022 0.24090 0.24829 0.24993 0.24998 0.25000 0.25039 0.25071 0.25420 0.29474 0.30510 0.32750 0.32932 0.33077 0.34156 0.34362 0.34592 0.34810 0.34823 0.34845 0.34892 0.34912 0.34921 0.34942 0.34994 0.35264 0.35273 0.35742 0.36212 0.37454 0.39636 0.40960 0.41469 0.41553 0.41618 0.41651 0.43019 0.43406 0.44065 0.44921 0.45096 0.45215 0.45602 0.45621 0.45890 0.46240 0.46860 0.46996 0.47307 0.48646 0.49000 0.51345 0.64477 0.77963 0.98596 RFO step: Lambda=-3.61271808D-08. 1 2 0.00143249 0.00000092 0.00000040 0.00000005 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 R42 R43 R44 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 D97 D98 D99 2.76157 2.66206 2.38284 2.40017 2.60743 1.93979 1.92088 2.81507 2.68978 2.69361 2.68677 2.68677 2.82877 2.68912 2.68914 2.65869 2.06984 2.65293 2.07000 2.07003 2.06943 2.91582 2.09248 2.08418 2.66562 2.07082 2.66579 2.07068 2.73108 2.77215 2.69313 2.70529 2.67288 2.07044 2.67274 2.07040 2.07018 2.64925 2.06581 2.64801 2.07277 2.68902 2.06762 2.07173 2.01437 2.06151 2.10031 2.12077 2.11222 2.11367 2.05730 2.06844 2.14649 2.06825 2.11065 2.11001 2.06252 2.11503 2.08483 2.08287 2.11346 2.08517 2.08408 2.10446 2.10658 2.07213 2.10767 2.05979 2.11566 2.12958 2.10650 2.04710 1.94593 1.92191 1.83571 1.90577 1.93422 1.91958 2.11080 2.08813 2.08370 2.11064 2.08788 2.08415 2.08877 2.08568 2.10873 2.12065 2.09975 2.06278 2.09884 2.08949 2.09481 2.09896 2.08921 2.09498 2.10519 1.97432 2.20319 2.08462 2.09930 2.09927 2.11899 2.05714 2.10705 2.11102 2.07401 2.09815 2.07796 2.10370 2.10152 2.10991 2.08191 2.09136 -1.42829 0.68995 2.75740 -0.12236 3.05083 0.02143 -3.12007 3.12647 -0.01504 -0.56329 2.57868 2.57816 -0.56306 -3.14152 -0.03238 0.00021 3.10935 3.14064 -0.03428 -0.00109 3.10717 -0.00163 -3.13698 -3.14023 0.00760 0.00075 -3.12861 3.13949 0.01013 3.11477 -0.02212 -0.02384 3.12246 -3.14125 -0.03599 -0.00002 3.10524 -3.14069 -0.03415 0.00127 3.10780 0.00116 3.13663 -3.10802 0.02745 0.00061 3.12958 -3.10767 0.02130 0.10403 -2.02357 2.14251 -3.04220 1.11339 -1.00372 -0.00115 3.13028 -3.10650 0.02493 -0.00137 3.13083 -3.10797 0.02423 0.00331 -3.13837 -3.13246 0.00905 3.09707 -0.01081 -0.05043 3.12488 -0.00853 3.12721 3.13895 -0.00849 3.13753 -0.00118 -0.00398 3.14049 0.00106 -3.14111 -3.13034 0.01068 0.00019 -3.14083 -3.13198 0.01019 0.00261 3.13938 -3.13296 0.00380 -0.00190 -3.13984 3.13677 -0.00117 0.00267 3.14059 -3.13410 0.00382 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 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 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0.00004 -0.00001 -0.00004 0.00005 -0.00004 -0.00013 0.00018 -0.00001 -0.00004 0.00005 0.00007 0.00001 -0.00009 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00007 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00035 -0.00029 -0.00039 -0.00076 -0.00090 -0.00005 -0.00026 -0.00021 -0.00042 -0.00002 0.00000 -0.00007 -0.00005 -0.00002 -0.00001 0.00003 0.00004 0.00010 0.00001 0.00005 -0.00004 -0.00001 -0.00013 0.00014 0.00002 0.00008 0.00005 -0.00006 -0.00009 -0.00079 -0.00100 -0.00064 -0.00085 0.00004 -0.00004 0.00001 -0.00006 0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00007 -0.00006 0.00006 -0.00011 -0.00008 -0.00002 0.00001 -0.00047 -0.00046 -0.00040 -0.00026 -0.00025 -0.00019 -0.00005 0.00000 0.00002 0.00007 -0.00006 0.00000 -0.00002 0.00004 -0.00012 0.00009 -0.00014 0.00007 0.00037 0.00022 0.00039 0.00024 -0.00004 -0.00001 -0.00007 -0.00004 0.00016 0.00012 -0.00005 -0.00009 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00008 -0.00003 0.00005 0.00001 0.00002 0.00005 0.00006 0.00002 0.00001 -0.00006 -0.00007 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00014 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00009 -0.00009 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00009 0.00011 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00003 -0.00005 0.00004 -0.00008 0.00004 0.00000 -0.00006 0.00006 -0.00003 -0.00016 0.00019 -0.00001 -0.00005 -0.00008 0.00014 0.00008 -0.00010 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00008 0.00005 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00012 0.00005 0.00006 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00003 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00039 -0.00025 -0.00044 -0.00105 -0.00091 -0.00003 -0.00020 -0.00025 -0.00041 -0.00025 -0.00023 -0.00027 -0.00025 -0.00001 -0.00005 0.00000 -0.00004 0.00005 -0.00004 0.00004 -0.00005 -0.00003 -0.00010 0.00010 0.00003 0.00007 -0.00001 -0.00005 -0.00014 -0.00070 -0.00092 -0.00057 -0.00079 0.00001 -0.00006 -0.00001 -0.00008 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00007 0.00004 0.00011 -0.00007 0.00001 0.00001 0.00010 -0.00059 -0.00063 -0.00065 -0.00038 -0.00042 -0.00044 -0.00002 0.00005 0.00005 0.00011 -0.00002 0.00004 0.00002 0.00008 -0.00004 0.00012 -0.00012 0.00004 0.00026 0.00041 0.00035 0.00050 -0.00002 0.00001 -0.00011 -0.00007 0.00013 0.00009 -0.00003 -0.00006 0.00003 0.00000 -0.00004 -0.00006 -0.00001 0.00001 -0.00007 -0.00005 0.00000 0.00008 -0.00004 0.00005 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00008 -0.00008 2.76157 2.66204 2.38286 2.40022 2.60742 1.93985 1.92087 2.81504 2.68978 2.69361 2.68679 2.68678 2.82873 2.68912 2.68913 2.65868 2.06983 2.65292 2.06999 2.07003 2.06944 2.91574 2.09249 2.08420 2.66563 2.07082 2.66579 2.07068 2.73114 2.77201 2.69318 2.70529 2.67289 2.07044 2.67274 2.07039 2.07017 2.64924 2.06581 2.64800 2.07274 2.68902 2.06761 2.07174 2.01446 2.06142 2.10034 2.12082 2.11221 2.11367 2.05731 2.06841 2.14641 2.06836 2.11063 2.11003 2.06252 2.11501 2.08486 2.08287 2.11347 2.08521 2.08403 2.10450 2.10650 2.07216 2.10767 2.05973 2.11572 2.12955 2.10635 2.04728 1.94592 1.92187 1.83563 1.90591 1.93430 1.91948 2.11080 2.08815 2.08367 2.11063 2.08791 2.08411 2.08880 2.08560 2.10877 2.12059 2.09978 2.06282 2.09884 2.08952 2.09478 2.09897 2.08924 2.09494 2.10507 1.97437 2.20325 2.08461 2.09931 2.09927 2.11903 2.05712 2.10702 2.11100 2.07408 2.09810 2.07794 2.10370 2.10153 2.10994 2.08188 2.09137 -1.42869 0.68970 2.75696 -0.12341 3.04992 0.02140 -3.12027 3.12622 -0.01545 -0.56354 2.57845 2.57789 -0.56331 -3.14154 -0.03243 0.00021 3.10931 3.14069 -0.03432 -0.00105 3.10712 -0.00166 -3.13709 -3.14013 0.00762 0.00082 -3.12863 3.13944 0.00999 3.11407 -0.02304 -0.02441 3.12167 -3.14124 -0.03605 -0.00003 3.10517 -3.14067 -0.03418 0.00130 3.10779 0.00115 3.13670 -3.10799 0.02756 0.00054 3.12959 -3.10766 0.02140 0.10344 -2.02419 2.14186 -3.04258 1.11297 -1.00416 -0.00116 3.13033 -3.10645 0.02504 -0.00139 3.13088 -3.10795 0.02431 0.00327 -3.13824 -3.13258 0.00909 3.09733 -0.01040 -0.05008 3.12537 -0.00855 3.12723 3.13884 -0.00856 3.13765 -0.00109 -0.00401 3.14043 0.00108 -3.14111 -3.13038 0.01062 0.00018 -3.14082 -3.13206 0.01013 0.00262 3.13946 -3.13300 0.00385 -0.00189 -3.13983 3.13682 -0.00112 0.00268 3.14060 -3.13418 0.00374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.005639 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.468881e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 21 22 22 23 23 24 24 25 13 20 12 20 17 41 42 7 8 9 10 11 12 14 15 10 26 11 27 28 29 13 30 31 18 32 19 33 17 20 22 23 21 34 21 35 36 24 37 25 38 25 39 40 1.4614 1.4087 1.2609 1.2701 1.3798 1.0265 1.0165 1.4897 1.4234 1.4254 1.4218 1.4218 1.4969 1.423 1.423 1.4069 1.0953 1.4039 1.0954 1.0954 1.0951 1.543 1.1073 1.1029 1.4106 1.0958 1.4107 1.0958 1.4452 1.467 1.4251 1.4316 1.4144 1.0956 1.4144 1.0956 1.0955 1.4019 1.0932 1.4013 1.0969 1.423 1.0941 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 17 41 7 7 8 10 10 11 5 5 14 5 5 10 5 5 11 6 6 8 6 6 9 2 2 6 1 1 1 12 12 30 7 7 18 7 7 19 17 17 20 4 4 16 14 14 21 15 15 21 1 1 3 18 18 19 16 16 24 17 17 25 22 22 25 23 23 24 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 41 42 42 8 9 9 11 12 12 14 15 15 10 26 26 11 27 27 8 28 28 9 29 29 6 13 13 12 30 31 30 31 31 18 32 32 19 33 33 20 22 22 16 23 23 21 34 34 21 35 35 3 16 16 19 36 36 24 37 37 25 38 38 25 39 39 24 40 40 115.4147 118.1158 120.339 121.511 121.0213 121.1041 117.8746 118.5128 122.9851 118.5019 120.9314 120.8949 118.1737 121.1826 119.4519 119.3397 121.0923 119.4716 119.4089 120.5768 120.6981 118.7241 120.7608 118.0171 121.2183 122.0157 120.6938 117.2899 111.4933 110.1174 105.1784 109.1925 110.8227 109.9838 120.9397 119.6408 119.3871 120.9307 119.6264 119.4128 119.6775 119.5005 120.8212 121.5045 120.307 118.1885 120.2547 119.719 120.0237 120.2613 119.7031 120.0333 120.6185 113.1202 126.2332 119.4398 120.2808 120.2794 121.409 117.8653 120.7249 120.9527 118.832 120.2151 119.0584 120.5331 120.408 120.8889 119.2849 119.8259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 20 20 20 13 13 41 41 42 42 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 15 15 5 5 14 14 5 5 26 26 5 5 27 27 2 2 2 6 6 6 7 7 32 32 7 7 33 33 20 20 22 22 17 17 22 22 17 17 20 20 4 4 16 16 14 14 34 34 15 15 35 35 16 16 37 37 17 17 38 38 22 22 39 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 13 13 13 20 20 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 12 30 31 3 16 16 23 16 23 14 15 14 15 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 2 13 2 13 18 32 18 32 19 33 19 33 6 28 6 28 6 29 6 29 1 30 31 1 30 31 21 34 21 34 21 35 21 35 4 23 4 23 1 3 1 3 24 37 24 37 25 38 25 38 19 36 19 36 18 36 18 36 25 39 25 39 24 40 24 40 23 40 23 -81.8352 39.531 157.9873 -7.0109 174.7997 1.2281 -178.7671 179.1336 -0.8616 -32.2739 147.7474 147.7178 -32.261 -179.9961 -1.8552 0.012 178.1529 179.9456 -1.9643 -0.0625 178.0276 -0.0933 -179.7359 -179.9221 0.4353 0.0431 -179.2562 179.8798 0.5805 178.4631 -1.2674 -1.3658 178.9037 -179.9802 -2.062 -0.0009 177.9173 -179.948 -1.9568 0.0727 178.0639 0.0663 179.7159 -178.0766 1.573 0.0351 179.3118 -178.0562 1.2205 5.9607 -115.9418 122.7568 -174.305 63.7925 -57.5089 -0.0657 179.3519 -177.9891 1.4284 -0.0783 179.3836 -178.0737 1.3881 0.1895 -179.8152 -179.4767 0.5186 177.4488 -0.6195 -2.8894 179.0423 -0.4888 179.1761 179.8488 -0.4863 179.7671 -0.0678 -0.2282 179.9368 0.0606 -179.9725 -179.3551 0.6118 0.0106 -179.9563 -179.4495 0.5836 0.1498 179.8731 -179.5056 0.2177 -0.1089 -179.8996 179.7238 -0.0669 0.153 179.9426 -179.5706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 AuxInfo=1/0/N:21,18,19,24,25,14,15,22,23,8,9,10,11,13,7,5,6,16,17,12,20,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:42OO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;;s4s16;s14;s15;s1s3s16;s18s19;s16;s17;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672439 0.000000 2.258702 3.511843 0.000000 4.257830 5.612866 2.752244 0.000000 6.501673 5.030184 7.179789 9.862058 0.000000 3.774070 2.372834 4.585809 7.204523 2.805439 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9.056427 13.286800 11.216551 11.145482 9.869320 9.791429 7.633993 7.111403 13.960055 14.154071 3.461293 2.183348 15.352054 15.529065 4.696300 16.095768 3.920209 1.096863 3.450673 2.171093 11.905757 11.772679 9.578249 9.382928 7.182613 7.875269 13.465160 13.832380 15.921623 16.226872 17.177655 5.013183 0.000000 4.782741 6.361648 5.854790 5.341864 11.114475 8.292488 12.588625 10.450395 10.470073 9.075133 9.100444 6.836874 6.208883 13.444853 13.293131 3.457279 3.962207 14.832656 14.695123 4.686404 15.421987 2.172804 3.446027 1.094137 2.190448 11.113254 11.156313 8.743555 8.745183 6.843030 6.450796 13.106092 12.819403 15.524485 15.287890 16.511200 2.516313 4.351661 0.000000 6.092023 7.521643 6.234356 4.597063 12.473925 9.609497 13.962666 11.842077 11.763285 10.450648 10.364090 8.113321 7.531951 14.757399 14.730520 3.932210 3.452374 16.161790 16.137351 5.399169 16.816217 3.428616 2.160639 2.185989 1.096314 12.535279 12.401394 10.132440 9.923620 7.905975 8.043954 14.345138 14.297608 16.807730 16.766231 17.911312 4.344917 2.489542 2.522053 0.000000 3.890079 4.785546 1.892299 1.026494 8.709100 6.175909 10.096264 8.069160 8.190996 6.827936 6.974615 5.003303 4.558734 10.610445 11.095901 2.639173 2.071822 11.976426 12.409130 2.500906 12.819384 4.052490 3.357351 4.824614 4.533161 8.712404 8.888776 6.577351 6.794214 4.235129 5.543582 10.039865 10.950663 12.467266 13.202524 13.878374 4.748099 3.687404 5.904701 5.485629 0.000000 5.307827 6.240118 3.623378 1.016488 10.434558 7.872122 11.821572 9.837760 9.836903 8.589327 8.591351 6.633899 6.200348 12.358305 12.778779 3.385854 2.086617 13.715312 14.095962 3.910608 14.536838 4.563840 2.640180 4.834278 4.034263 10.494060 10.468453 8.338220 8.290123 5.962470 7.139117 11.796230 12.586850 14.206372 14.858888 15.591993 5.510171 2.430204 5.911616 4.734893 1.782597 0.000000 0.9761709 0.0606561 0.0598860 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= 257 258 258 258 258 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 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= 17020 NPrTT= 88147 LenC2= 12467 LenP2D= 38854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.42D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1089.05432612872 -1089.18884476863 -0.134518639908 -1089.31853485122 -0.129690082583 -1088.53313932392 0.785395527294 -1089.38584940133 -0.852710077407 -1089.45258431154 -0.066734910214 -1089.45705143644 -0.004467124899 -1089.45736250037 -0.000311063929 -1089.45738439973 -0.000021899359 -1089.45738954612 -0.000005146387 -1089.45750205915 -0.000112513036 -1089.45750204940 0.000000009751 -1089.45750230842 -0.000000259023 -1089.45750241522 -0.000000106795 -1089.45750243503 -0.000000019815 -1089.45750243594 -0.000000000904 -1089.45750243596 -0.000000000024 -1089.45750243604 -0.000000000079 -1089.45750244 18 1.085276292500e+03 -6.282059013898e+03 2.236195697994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.53791626e-01 5.75782351e-01 -2.07576765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 6 6 6 6 6 6 6 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 0.003176300 -0.008386940 -0.012317467 0.037571867 -0.054666403 0.038539064 -0.011646972 0.049912942 0.047787097 -0.008925446 0.001132688 0.003490654 -0.010999761 0.002059342 -0.000252114 0.009913976 -0.003424691 0.001690085 0.010451185 -0.000394889 -0.000034246 -0.000828020 0.006978551 0.001692907 0.001009170 -0.007768112 -0.000945303 0.003155575 0.009165232 -0.004027129 0.001081555 -0.011477430 0.003102415 -0.040041915 0.050429446 -0.034067792 0.003914264 0.004906087 -0.010534126 0.001611939 0.006287294 0.002778421 0.000854728 -0.006382324 -0.002705820 0.001803040 -0.002191474 -0.000095869 0.005213891 0.009477552 0.006974058 -0.004639014 0.006982880 0.006681566 -0.005469771 -0.006378160 -0.006568003 0.013184398 -0.037155569 -0.034935802 -0.010975234 0.000558923 -0.000011058 -0.013002503 -0.001800334 -0.005913928 -0.005508304 0.007681521 0.005322665 0.006317597 -0.007933226 -0.005204385 0.008287340 -0.010114998 -0.005898079 -0.002372598 0.002920450 -0.000611569 -0.002673566 -0.002486536 0.000688464 0.001943712 0.002963909 -0.000935460 0.001813436 -0.000014451 0.000124268 -0.001354579 -0.001988206 -0.000372683 -0.006666896 0.001687421 0.004236410 0.002926813 0.001922197 0.002779802 0.002653868 -0.002301745 -0.002903368 -0.002197412 0.002653814 0.003049760 -0.002544640 -0.002391434 -0.003038196 -0.004883456 0.000270331 0.000037689 0.001461425 0.001004619 0.001592124 0.004768207 0.003157877 0.004020121 0.000249179 -0.004300789 -0.003658040 0.003077022 -0.000821274 0.000289160 -0.004372608 -0.001514394 -0.004697055 0.012662208 0.001740304 0.004850761 0.054666403 0.013184079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.47644372027 -1089.47646062781 -0.000016907539 -1089.47646006893 0.000000558875 -1089.47646072694 -0.000000658003 -1089.47646073846 -0.000000011524 -1089.47646074368 -0.000000005223 -1089.47646074405 -0.000000000368 -1089.47646074406 -0.000000000012 -1089.47646074409 -0.000000000026 -1089.47646074 9 1.084040218813e+03 -6.246766772904e+03 2.219317320232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801413 -18.759559 -18.754401 -14.002454 -10.022639 -9.994720 -9.963941 -9.958867 -9.937425 -9.930338 -9.929474 -9.928641 -9.922555 -9.920383 -9.920006 -9.918095 -9.917905 -9.917697 -9.917584 -9.917385 -9.913416 -9.909045 -9.903396 -9.901652 -9.894009 -1.004554 -0.954898 -0.923159 -0.842143 -0.804615 -0.783386 -0.761751 -0.728357 -0.705597 -0.694868 -0.685040 -0.680771 -0.661204 -0.657356 -0.597651 -0.577852 -0.570722 -0.554171 -0.544812 -0.540640 -0.524527 -0.498702 -0.485522 -0.478360 -0.465808 -0.458416 -0.451003 -0.437751 -0.431244 -0.422296 -0.410520 -0.405358 -0.404372 -0.397274 -0.391816 -0.388216 -0.382143 -0.381164 -0.378596 -0.371388 -0.360396 -0.355298 -0.344068 -0.339127 -0.330551 -0.325392 -0.321943 -0.317477 -0.312941 -0.308201 -0.303840 -0.295318 -0.273641 -0.262238 -0.255239 -0.244389 -0.237850 -0.228683 -0.226193 -0.217228 -0.208301 -0.176270 -0.105096 -0.073838 -0.055723 -0.051644 -0.047112 -0.019098 -0.000116 0.013799 0.049712 0.075231 0.077905 0.079566 0.083928 0.099721 0.105701 0.110017 0.120841 0.122621 0.123344 0.130660 0.132845 0.137202 0.140075 0.148657 0.149073 0.155315 0.165394 0.169651 0.173178 0.176432 0.189900 0.193176 0.197812 0.201383 0.207259 0.209256 0.211461 0.217253 0.222465 0.229803 0.243483 0.249344 0.251747 0.259600 0.269102 0.272361 0.274919 0.278955 0.280479 0.286890 0.296364 0.300928 0.304785 0.310907 0.316086 0.319502 0.326643 0.332508 0.336040 0.338914 0.346026 0.349729 0.351308 0.355858 0.362012 0.364582 0.365284 0.367290 0.373946 0.375648 0.380074 0.381380 0.385177 0.386989 0.390663 0.400993 0.403335 0.406090 0.409757 0.414415 0.420204 0.423509 0.426766 0.427857 0.436435 0.441944 0.444952 0.452265 0.454212 0.460995 0.471566 0.479831 0.484222 0.491319 0.495563 0.501752 0.508312 0.515836 0.522863 0.539864 0.552479 0.578405 0.594930 0.600258 0.607386 0.610335 0.613497 0.618727 0.621546 0.629095 0.635255 0.640350 0.646941 0.660617 0.678695 0.691496 0.702973 0.709791 0.723132 0.736247 0.756776 0.764875 0.779358 0.806067 0.823444 0.829784 0.848232 0.870017 0.884948 0.903886 0.909623 0.912665 0.917070 0.922062 0.936319 0.941138 0.951753 0.966898 0.972735 0.985534 0.996089 1.010726 1.020566 1.040015 1.047247 1.047326 1.061003 1.071448 1.092636 1.116325 1.120288 1.134834 1.138745 1.160858 1.176316 1.206632 1.220770 1.229350 1.237727 1.251042 1.269817 1.304863 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85929 0.94744 0.90627 0.99280 1.27277 1.15789 0.20779 0.45804 0.34204 1.13256 0.85912 0.97877 0.86927 1.28068 1.08276 0.99622 0.38812 0.27283 0.33866 1.13249 0.85922 0.96599 0.87523 1.24953 1.05206 1.08618 0.42638 0.38108 0.29087 1.15906 0.83133 0.81613 0.76761 1.02998 1.14473 0.97611 0.26844 0.47573 0.21486 1.17440 0.81384 0.75859 0.45543 0.91154 0.89765 0.77718 -0.11046 -0.16231 0.12106 1.17436 0.81388 0.75177 0.47547 0.89610 0.90036 0.81110 -0.08225 -0.19600 0.15015 1.17436 0.81386 0.75430 0.45123 0.90289 0.92018 0.77699 -0.12235 -0.22047 0.21045 1.17436 0.81396 0.74834 0.57461 0.92188 0.90273 0.79293 0.09449 0.17457 0.21104 1.17437 0.81397 0.74931 0.57664 0.92667 0.89737 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1.17441 0.81398 0.75640 0.56350 0.93467 0.76249 0.90373 0.07784 0.18111 0.14371 1.17432 0.81415 0.74596 0.52749 0.89022 0.82978 0.91496 0.09484 0.23708 0.16937 1.17435 0.81420 0.74823 0.52129 0.89891 0.81667 0.90866 0.00342 0.24141 0.14065 1.17445 0.81413 0.76054 0.51760 0.92811 0.76891 0.89391 0.13817 0.20216 -0.00343 0.51602 0.24185 0.51569 0.24023 0.51828 0.24149 0.50943 0.21367 0.50240 0.24103 0.51021 0.23740 0.51670 0.24423 0.51647 0.24306 0.51575 0.25527 0.51571 0.25481 0.51547 0.25148 0.51270 0.22036 0.51482 0.26720 0.51562 0.25591 0.51612 0.26014 0.46914 0.15540 0.49629 0.20310 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 O O O N C C C C C C C 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 -0.276690 -0.198984 -0.319037 -0.683971 0.363087 0.305068 0.338548 -0.408909 -0.394310 -0.352348 -0.365227 0.115140 -0.414673 -0.389040 -0.390089 0.087629 0.328966 -0.235816 -0.234909 0.238284 -0.236934 -0.311841 -0.398172 -0.267787 -0.194542 0.242124 0.244081 0.240234 0.276908 0.256577 0.252389 0.239073 0.240469 0.228976 0.229478 0.233055 0.266933 0.217976 0.228477 0.223740 0.375458 0.300612 0.00000 -1.03634320e+00 7.23266228e-01 4.57908045e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6341 1.8384 0.0116 3.2122 -104.5634 -139.6510 -140.3629 0.6197 6.8642 0.9993 23.6290 -11.4586 -12.1705 0.6197 6.8642 0.9993 -12.7971 -8.6182 14.0290 -67.6127 -23.1585 88.0114 75.6458 -1.6158 0.2046 22.8390 -17928.4859 -859.7007 -701.0203 -82.5569 526.0904 136.2538 -74.1423 341.7961 -23.2923 -3624.1088 -3634.7317 -272.5116 210.1836 44.2703 57.5575 0 -1089.4764607 4.455E-9 1.611E-5 17.5676087,-8.5191761,-9.0484326,0.4607421,5.1033579,0.7429601 C01 [X(C21H17N1O3)] -1.0363432 0.7232662 0.0045791 @ -0.000000103 0.000028950 0.000024387 0.000010305 0.000004202 -0.000011977 -0.000016253 0.000024281 -0.000000670 0.000024605 -0.000000964 -0.000000631 -0.000008687 0.000000406 0.000003080 0.000028793 -0.000041958 0.000005401 0.000011487 -0.000002635 -0.000003173 -0.000002570 0.000009427 0.000002945 -0.000004237 0.000007117 -0.000011970 -0.000013079 0.000007145 0.000003047 -0.000022819 0.000003004 0.000005499 -0.000032099 0.000050268 -0.000007529 -0.000000371 -0.000065417 0.000024781 0.000004606 -0.000003160 -0.000003040 0.000005463 0.000006677 0.000001036 -0.000081310 0.000018650 0.000011613 0.000015736 -0.000023001 0.000003492 0.000005429 0.000006922 0.000007670 0.000007285 -0.000003882 -0.000008242 0.000054924 -0.000038713 -0.000025233 -0.000010696 0.000004059 0.000000137 0.000030247 -0.000007407 -0.000006831 0.000009614 0.000003929 0.000010646 -0.000005985 -0.000003686 -0.000010493 -0.000009563 0.000005257 0.000004163 0.000004720 -0.000000266 0.000000205 0.000006740 -0.000000977 -0.000002205 0.000005183 -0.000000973 0.000007777 0.000006158 -0.000000968 -0.000008944 0.000001408 0.000011876 -0.000003358 0.000012906 0.000015495 -0.000002893 -0.000004668 -0.000000184 0.000008569 -0.000007582 0.000002503 -0.000006650 -0.000001904 -0.000001965 0.000001615 -0.000003244 0.000005694 -0.000001527 0.000002065 0.000000582 -0.000000458 0.000001038 0.000003114 -0.000000675 -0.000000059 -0.000009343 -0.000010531 -0.000000382 0.000007348 -0.000000511 0.000002232 -0.000002618 0.000000377 -0.000019321 -0.000006900 -0.000000299 -0.000006010 -0.000011890 0.000001399 314.2295999999998 AuxInfo=1/0/N:21,18,19,24,25,14,15,22,23,8,9,10,11,13,7,5,6,16,17,12,20,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:42OO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;;s4s16;s14;s15;s1s3s16;s18s19;s16;s17;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000271857 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:21,18,19,24,25,14,15,22,23,8,9,10,11,13,7,5,6,16,17,12,20,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:42OO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;;s4s16;s14;s15;s1s3s16;s18s19;s16;s17;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24288.inp" -scrdir="/scratch/" chk=000271857-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 000271857 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 16 16 16 14 12 12 12 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 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 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| 0.000093 0.000029 0.063837 0.026707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.200596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.9327912467 284 668 284 87 87 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 0 314.2295999999998 AuxInfo=1/0/N:21,18,19,24,25,14,15,22,23,8,9,10,11,13,7,5,6,16,17,12,20,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:42OO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;;s4s16;s14;s15;s1s3s16;s18s19;s16;s17;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.738878 0.000000 2.328134 3.345564 0.000000 4.291838 5.338170 2.686729 0.000000 6.655100 5.120127 7.030749 9.584282 0.000000 3.855169 2.414978 4.424952 6.958843 2.867147 0.000000 8.128235 6.580171 8.451829 10.996362 1.489672 4.356819 0.000000 5.835003 4.871434 6.299606 8.952171 1.423371 2.456822 2.535860 0.000000 6.268464 4.253257 6.611784 9.008128 1.425399 2.456425 2.538649 2.440266 0.000000 4.429412 3.708785 5.004812 7.670868 2.465587 1.421779 3.830847 1.406916 2.818817 0.000000 4.989801 2.849712 5.395772 7.739187 2.463614 1.421779 3.829487 2.816421 1.403869 2.443935 0.000000 2.483688 1.260944 3.259626 5.683852 4.363288 1.496922 5.852865 3.847400 3.808632 2.565074 2.508668 0.000000 1.461360 2.440710 2.696347 5.202177 5.282403 2.596068 6.737053 4.390630 5.052433 2.983904 3.895917 1.542986 0.000000 8.823228 7.559225 8.990126 11.558865 2.534435 5.232492 1.423024 3.031520 3.774276 4.414184 4.951768 6.705254 7.380366 0.000000 9.049406 7.242174 9.479885 11.957601 2.533984 5.232133 1.423030 3.771455 3.033517 4.953054 4.412836 6.687004 7.726351 2.441764 0.000000 2.399854 4.094756 2.442899 2.465079 8.714872 5.873604 10.196845 8.007774 8.146574 6.618175 6.788584 4.410915 3.732462 10.899407 11.085628 0.000000 3.740225 5.100158 2.942367 1.379794 9.711468 6.930044 11.173851 9.050894 9.100361 7.695515 7.756724 5.515502 4.940577 11.831797 12.079895 1.445224 0.000000 10.228705 8.914757 10.383134 12.933605 3.831421 6.612421 2.465522 4.417704 4.957705 5.812070 6.230108 8.094776 8.785269 1.410586 2.820488 12.308136 13.231236 0.000000 10.424476 8.647596 10.810403 13.291684 3.831136 6.612183 2.465494 4.954833 4.419941 6.231262 5.810987 8.079717 9.077931 2.820342 1.410675 12.473537 13.453891 2.442850 0.000000 1.408704 3.137922 1.270116 2.894241 7.359762 4.566051 8.829902 6.607367 6.887514 5.226996 5.580192 3.175663 2.426315 9.476238 9.783917 1.466960 2.517941 10.885348 11.154468 0.000000 10.963934 9.404220 11.225266 13.748594 4.344541 7.211687 2.854869 5.222624 5.225330 6.599523 6.598487 8.707641 9.555061 2.449670 2.449760 13.041936 13.992654 1.414429 1.414350 11.661309 0.000000 2.751958 4.540601 3.707399 3.750521 9.239846 6.382376 10.726458 8.534879 8.652478 7.138390 7.281517 4.901859 4.208012 11.510572 11.531806 1.425144 2.479553 12.913373 12.932306 2.515019 13.577317 0.000000 4.866055 6.229396 4.368675 2.438614 11.024973 8.206694 12.498156 10.385537 10.358256 9.015590 8.987135 6.751475 6.185433 13.201646 13.355333 2.468346 1.431579 14.603118 14.742490 3.813501 15.330433 2.823355 0.000000 4.152976 5.772209 4.903055 4.247797 10.595160 7.736399 12.081988 9.922718 9.951527 8.530203 8.566518 6.249798 5.608925 12.894778 12.845060 2.465535 2.868097 14.295386 14.250535 3.806055 14.932952 1.401925 2.456765 0.000000 5.025415 6.508466 5.156714 3.720291 11.413655 8.549689 12.902270 10.765441 10.732141 9.373301 9.337919 7.055548 6.456071 13.677172 13.697723 2.835901 2.465054 15.082941 15.101701 4.302860 15.755693 2.434764 1.401268 1.422969 0.000000 6.464638 5.834462 6.937403 9.611674 2.181474 3.443599 2.748899 1.095312 3.436251 2.165473 3.911387 4.727620 5.008674 2.756895 4.060689 8.681059 9.729296 4.050299 5.029328 7.264900 5.032164 9.202401 11.074408 10.597688 11.454859 0.000000 7.152777 4.898304 7.418798 9.683354 2.183582 3.443367 2.753022 3.436110 1.095398 3.913837 2.163557 4.671701 6.018828 4.064356 2.761106 8.902584 9.798754 5.033460 4.054654 7.706282 5.036653 9.399626 11.019202 10.650225 11.397060 4.347340 0.000000 4.056820 4.067101 4.723164 7.403942 3.446135 2.193531 4.693881 2.158860 3.914017 1.095414 3.446089 2.813519 2.619223 5.062477 5.885247 6.295270 7.396317 6.434398 7.099997 4.902641 7.341799 6.802820 8.711585 8.199616 9.053885 2.470199 5.009062 0.000000 5.038493 2.492724 5.385031 7.477138 3.461793 2.164125 4.719241 3.911280 2.182598 3.427602 1.095098 2.673364 4.204981 5.905486 5.098044 6.559024 7.456810 7.125359 6.471954 5.501601 7.374789 7.019366 8.607287 8.218890 8.938590 5.006228 2.509485 4.342601 0.000000 2.115369 3.125247 2.373594 5.012562 5.314778 2.891355 6.713259 4.309660 5.250947 2.970048 4.224955 2.174913 1.107294 7.173087 7.837263 4.006889 5.010382 8.575291 9.138372 2.577984 9.471561 4.749809 6.351631 6.135003 6.814866 4.808970 6.248671 2.436397 4.651918 0.000000 2.048400 3.177671 3.708250 6.131581 5.267505 2.868915 6.661216 4.253052 5.220205 2.919044 4.208171 2.192501 1.102898 7.276707 7.638171 4.436445 5.743289 8.651542 8.957586 3.287517 9.414667 4.638827 6.897097 6.002832 7.002161 4.732409 6.231799 2.371389 4.655824 1.810306 0.000000 8.390020 7.396049 8.437146 11.009247 2.750291 5.043245 2.183638 2.760128 4.064240 4.048894 5.028263 6.441861 6.935506 1.095833 3.438270 10.439446 11.334579 2.169711 3.915754 8.988573 3.437578 11.115912 12.728133 12.513210 13.254402 2.267099 4.564966 4.523478 6.040825 6.590724 6.848448 0.000000 8.803018 6.813454 9.352958 11.758114 2.749237 5.042235 2.183428 4.061508 2.760442 5.029408 4.046914 6.407986 7.570501 3.438134 1.095758 10.785617 11.800117 3.915868 2.170007 9.560679 3.437756 11.150988 13.018149 12.418008 13.294083 4.562123 2.269522 6.028872 4.562577 7.820608 7.500900 4.350018 0.000000 10.847085 9.704117 10.905434 13.446651 4.706137 7.369175 3.453826 5.082517 5.898821 6.451180 7.110335 8.821714 9.390845 2.173132 3.916070 12.913325 13.802362 1.095632 3.437679 11.467393 2.179868 13.566524 15.195748 14.960388 15.719796 4.543652 6.038119 6.948076 8.038289 9.079771 9.246754 2.491592 5.011496 0.000000 11.172335 9.265196 11.622840 14.057744 4.705588 7.368623 3.453691 5.895898 5.084078 7.111398 6.449915 8.797014 9.872084 3.915907 2.173019 13.193182 14.182151 3.437739 1.095607 11.919241 2.179880 13.597474 15.435100 14.883012 15.752178 6.034254 4.547269 8.015922 6.989290 10.008809 9.747691 5.011358 2.491788 4.346387 0.000000 12.054478 10.492307 12.299400 14.815005 5.440032 8.307178 3.950360 6.293046 6.295696 7.678726 7.677734 9.803110 10.641634 3.442990 3.443061 14.134720 15.077902 2.182508 2.182423 12.750574 1.095491 14.671687 16.419326 16.027317 16.850757 6.038868 6.043277 8.393990 8.428447 10.543660 10.485668 4.341588 4.341802 2.515048 2.515093 0.000000 2.348100 4.201999 3.973593 4.623651 8.675724 5.868796 10.147248 7.951750 8.137813 6.573777 6.800478 4.444545 3.723967 10.959911 10.919209 2.163892 3.458009 12.349252 12.313014 2.703682 12.978840 1.093182 3.916335 2.174042 3.434948 8.597782 8.912327 6.232486 6.606391 4.445914 3.945906 10.606704 10.522176 13.024297 12.960716 14.067905 0.000000 5.852719 7.083939 5.048691 2.666789 11.829906 9.056428 13.286800 11.216552 11.145482 9.869320 9.791430 7.633993 7.111404 13.960056 14.154072 3.461293 2.183348 15.352054 15.529065 4.696301 16.095769 3.920209 1.096864 3.450674 2.171093 11.905758 11.772680 9.578249 9.382928 7.182613 7.875270 13.465159 13.832380 15.921623 16.226872 17.177655 5.013184 0.000000 4.782741 6.361647 5.854791 5.341865 11.114475 8.292488 12.588625 10.450395 10.470072 9.075133 9.100445 6.836874 6.208883 13.444854 13.293131 3.457279 3.962207 14.832656 14.695123 4.686405 15.421988 2.172805 3.446026 1.094137 2.190448 11.113254 11.156313 8.743554 8.745183 6.843029 6.450796 13.106092 12.819403 15.524485 15.287890 16.511200 2.516314 4.351661 0.000000 6.092023 7.521643 6.234356 4.597063 12.473925 9.609497 13.962666 11.842077 11.763285 10.450648 10.364091 8.113322 7.531951 14.757400 14.730520 3.932210 3.452374 16.161790 16.137351 5.399170 16.816217 3.428616 2.160639 2.185989 1.096315 12.535280 12.401394 10.132440 9.923620 7.905975 8.043954 14.345138 14.297608 16.807730 16.766230 17.911312 4.344918 2.489542 2.522054 0.000000 3.890079 4.785546 1.892299 1.026495 8.709099 6.175909 10.096263 8.069159 8.190995 6.827936 6.974615 5.003303 4.558733 10.610445 11.095901 2.639173 2.071823 11.976426 12.409129 2.500906 12.819385 4.052490 3.357351 4.824615 4.533161 8.712404 8.888775 6.577350 6.794214 4.235128 5.543582 10.039864 10.950662 12.467266 13.202524 13.878374 4.748099 3.687404 5.904701 5.485629 0.000000 5.307827 6.240118 3.623379 1.016488 10.434558 7.872123 11.821572 9.837760 9.836903 8.589328 8.591352 6.633899 6.200348 12.358306 12.778779 3.385853 2.086617 13.715312 14.095962 3.910608 14.536839 4.563839 2.640179 4.834278 4.034262 10.494060 10.468453 8.338220 8.290123 5.962470 7.139117 11.796230 12.586850 14.206372 14.858888 15.591993 5.510171 2.430203 5.911616 4.734892 1.782597 0.000000 C21H17NO3 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 0 314.2295999999998 AuxInfo=1/0/N:21,18,19,24,25,14,15,22,23,8,9,10,11,13,7,5,6,16,17,12,20,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:42OO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s2s6;s1s12;s7;s7;;s4s16;s14;s15;s1s3s16;s18s19;s16;s17;s22;s23s24;s8;s9;s10;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9761710 0.0606561 0.0598860 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= 17020 NPrTT= 88147 LenC2= 12467 LenP2D= 38854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.42D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1089.08610340302 -1089.20688621390 -0.120782810875 -1089.30018148534 -0.093295271441 -1088.66975353702 0.630427948313 -1089.42582866606 -0.756075129039 -1089.47335878011 -0.047530114048 -1089.47599614020 -0.002637360093 -1089.47634566183 -0.000349521630 -1089.47636986947 -0.000024207633 -1089.47637528457 -0.000005415101 -1089.47648037017 -0.000105085605 -1089.47648031401 0.000000056165 -1089.47648061790 -0.000000303891 -1089.47648070378 -0.000000085881 -1089.47648073414 -0.000000030356 -1089.47648073478 -0.000000000649 -1089.47648073482 -0.000000000033 -1089.47648073489 -0.000000000069 -1089.47648073 18 1.084040050762e+03 -6.246766441785e+03 2.219317119041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517785. 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= 40470 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= 1.71D-14 1.00D-09 XBig12= 1.12D+03 2.32D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.58D+02 4.14D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.31D-01 7.16D-02. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.65D-04 1.43D-03. 104 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 8.57D-08 2.38D-05. 15 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 9.40D-12 3.20D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.65D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 626 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.053 27.105 193.383 12.168 5.120 162.954 753.782 75.713 421.469 38.781 15.245 338.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3949.600S 2018-03-15T09:57:04.000+01:00 -18.80141 -18.75956 -18.75440 -14.00246 -10.02265 -9.99471 -9.96394 -9.95888 -9.93743 -9.93033 -9.92947 -9.92864 -9.92256 -9.92038 -9.92000 -9.91809 -9.91790 -9.91769 -9.91758 -9.91738 -9.91344 -9.90906 -9.90341 -9.90167 -9.89402 -1.00455 -0.95489 -0.92316 -0.84215 -0.80461 -0.78338 -0.76176 -0.72836 -0.70560 -0.69487 -0.68504 -0.68077 -0.66121 -0.65736 -0.59765 -0.57786 -0.57072 -0.55418 -0.54481 -0.54064 -0.52453 -0.49870 -0.48552 -0.47836 -0.46581 -0.45841 -0.45101 -0.43775 -0.43124 -0.42230 -0.41053 -0.40536 -0.40437 -0.39727 -0.39182 -0.38822 -0.38214 -0.38117 -0.37860 -0.37139 -0.36040 -0.35530 -0.34407 -0.33912 -0.33056 -0.32540 -0.32194 -0.31748 -0.31294 -0.30821 -0.30384 -0.29532 -0.27365 -0.26224 -0.25524 -0.24439 -0.23784 -0.22868 -0.22620 -0.21723 -0.20830 -0.17627 -0.10509 -0.07385 -0.05572 -0.05164 -0.04711 -0.01910 -0.00011 0.01379 0.04971 0.07524 0.07790 0.07957 0.08393 0.09973 0.10570 0.10999 0.12084 0.12262 0.12335 0.13066 0.13285 0.13720 0.14006 0.14867 0.14907 0.15532 0.16539 0.16967 0.17319 0.17642 0.18990 0.19318 0.19782 0.20139 0.20728 0.20926 0.21145 0.21723 0.22246 0.22980 0.24348 0.24934 0.25176 0.25957 0.26911 0.27235 0.27492 0.27888 0.28042 0.28689 0.29636 0.30093 0.30474 0.31091 0.31609 0.31947 0.32666 0.33252 0.33603 0.33888 0.34602 0.34975 0.35131 0.35586 0.36203 0.36460 0.36527 0.36730 0.37394 0.37563 0.38007 0.38137 0.38519 0.38698 0.39067 0.40099 0.40327 0.40607 0.40974 0.41440 0.42022 0.42350 0.42675 0.42783 0.43644 0.44193 0.44495 0.45227 0.45422 0.46101 0.47157 0.47980 0.48421 0.49133 0.49553 0.50174 0.50832 0.51584 0.52287 0.53986 0.55248 0.57839 0.59493 0.60026 0.60736 0.61033 0.61351 0.61872 0.62155 0.62911 0.63524 0.64034 0.64694 0.66063 0.67870 0.69153 0.70297 0.70979 0.72315 0.73622 0.75679 0.76490 0.77938 0.80604 0.82343 0.82979 0.84823 0.87000 0.88494 0.90388 0.90962 0.91266 0.91708 0.92206 0.93632 0.94112 0.95174 0.96687 0.97273 0.98556 0.99609 1.01072 1.02056 1.04000 1.04723 1.04730 1.06100 1.07143 1.09265 1.11632 1.12029 1.13478 1.13870 1.16085 1.17627 1.20663 1.22075 1.22937 1.23774 1.25107 1.26981 1.30487 1.32329 1.35728 1.38172 1.41785 1.46316 1.47358 1.48980 1.67599 1.71400 1.79791 22.25646 22.29057 22.41680 22.50034 22.50715 22.54342 22.54874 22.56048 22.57114 22.58183 22.59503 22.61156 22.66508 22.66771 22.67667 22.69706 22.69938 22.72652 22.75987 22.77799 22.78390 31.50554 41.53448 41.54060 41.56985 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 O O O N C C C C C C C 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 -0.276714 -0.199063 -0.319061 -0.683846 0.363044 0.305011 0.338624 -0.408787 -0.394399 -0.352337 -0.365212 0.115339 -0.414655 -0.388929 -0.390250 0.087507 0.328796 -0.235828 -0.234918 0.238258 -0.236948 -0.311737 -0.398035 -0.267823 -0.194506 0.242108 0.244103 0.240220 0.276897 0.256537 0.252391 0.239043 0.240482 0.228978 0.229470 0.233053 0.266961 0.217941 0.228517 0.223731 0.375435 0.300604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.276714 -0.199063 -0.319061 -0.007807 0.363044 0.305011 0.338624 -0.166679 -0.150297 -0.112117 -0.088316 0.115339 0.094272 -0.149887 -0.149768 0.087507 0.328796 -0.006849 -0.005449 0.238258 -0.003895 -0.044776 -0.180094 -0.039306 0.029225 0.00000 1.04391225e+00 5.82635350e-01 4.09231218e-01 4.59052716e+02 2.71052504e+01 1.93382726e+02 1.21683555e+01 5.12019738e+00 1.62954078e+02 -1.8002 -0.0007 -0.0003 0.0005 1.0988 8.8972 12.9509 21.9167 25.3496 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 12.9315 21.8056 25.0103 43.0656 59.7803 72.3005 77.2305 90.8423 128.6089 143.5309 156.0113 193.7559 212.2540 237.3618 281.3302 295.7609 321.2496 346.8360 382.3414 402.6508 405.5042 408.7711 415.9093 426.8732 461.3057 466.6963 486.6389 507.9793 524.0296 526.6568 552.4153 576.8353 613.2254 633.5794 635.6584 656.5076 673.2898 700.9463 719.6841 731.8067 735.0547 752.7661 757.7762 774.3464 777.2274 792.8213 834.2559 839.1649 850.4765 853.5286 863.0962 923.3429 936.9283 961.3814 963.7261 975.4383 982.5652 985.7690 987.7558 993.4074 996.6509 997.0575 1004.7994 1018.2155 1023.1457 1040.5569 1055.4594 1073.6682 1087.1135 1124.8846 1154.1149 1175.2168 1175.3254 1192.1523 1202.4907 1236.0686 1245.6252 1267.2899 1288.4538 1291.9473 1307.6456 1316.0445 1331.8880 1335.8555 1360.5974 1377.4067 1401.3300 1418.4942 1419.3288 1438.5923 1447.7127 1476.3643 1488.2592 1513.9705 1544.8685 1555.1957 1580.8386 1586.2253 1600.9602 1612.2195 1623.4261 1625.0096 1638.1715 2998.9981 3084.2472 3119.0829 3125.6450 3129.5446 3133.7458 3138.0709 3140.5010 3143.1241 3151.3502 3155.6819 3158.9397 3162.4776 3167.3120 3181.7070 3414.9682 3650.6055 6.0851 5.4372 4.8053 5.3190 6.6377 5.6667 4.2055 6.8452 5.4248 6.1289 5.6934 3.7374 5.4902 4.7449 5.3735 5.8988 6.4038 4.1593 4.4095 2.8839 3.9828 4.2262 3.9030 2.6877 4.6529 1.2976 4.4131 4.3795 3.0824 3.1780 6.3672 2.4336 6.5188 6.9274 7.0762 6.3569 4.6976 1.7575 1.2313 5.5607 3.3330 4.0709 1.7309 2.0753 2.0790 5.9267 4.9334 1.4883 1.2517 1.5317 1.3886 1.4570 7.2133 1.3664 1.4519 1.4585 1.3334 2.6834 4.5639 2.9311 5.1134 1.3578 1.6966 2.6752 2.0758 1.9075 1.8299 4.7352 1.6214 1.3991 1.2997 1.0537 1.0570 1.1199 1.2111 2.4653 1.1741 3.5631 1.8195 2.8371 1.4192 1.4110 1.9086 1.5454 2.7146 9.5113 3.7436 1.3355 3.8772 2.3841 2.8239 2.1409 2.6171 2.7767 3.4417 6.3289 7.1212 6.2249 7.2428 6.0741 5.2713 1.7473 6.0837 1.0599 1.1005 1.0865 1.0847 1.0875 1.0871 1.0884 1.0921 1.0916 1.0964 1.0956 1.0936 1.0967 1.1016 1.0974 1.0552 1.0952 0.0006 0.0015 0.0018 0.0058 0.0140 0.0175 0.0148 0.0333 0.0529 0.0744 0.0816 0.0827 0.1457 0.1575 0.2506 0.3040 0.3894 0.2948 0.3798 0.2755 0.3859 0.4161 0.3978 0.2886 0.5834 0.1665 0.6158 0.6658 0.4987 0.5193 1.1448 0.4771 1.4443 1.6384 1.6846 1.6143 1.2547 0.5087 0.3757 1.7546 1.0610 1.3591 0.5856 0.7332 0.7400 2.1949 2.0230 0.6175 0.5334 0.6575 0.6095 0.7319 3.7308 0.7441 0.7945 0.8176 0.7585 1.5363 2.6235 1.7042 2.9926 0.7953 1.0092 1.6341 1.2803 1.2169 1.2011 3.2161 1.1290 1.0430 1.0200 0.8575 0.8603 0.9377 1.0318 2.2192 1.0733 3.3715 1.7797 2.7901 1.4298 1.4399 1.9949 1.6248 2.9608 10.6320 4.3313 1.5832 4.6019 2.9070 3.4871 2.7494 3.4152 3.7499 4.8395 9.0188 10.4852 9.2281 10.9375 9.3020 8.1852 2.7186 9.6191 5.6163 6.1680 6.2276 6.2435 6.2753 6.2900 6.3148 6.3461 6.3540 6.4153 6.4283 6.4294 6.4623 6.5110 6.5457 7.2504 8.5998 0.2629 1.0328 0.1560 0.3817 1.1126 1.4008 0.0702 1.1995 0.1752 0.2124 3.0068 2.4941 3.8783 2.4193 0.3327 0.2545 4.3563 43.5577 5.1168 0.4879 0.8609 1.5203 1.4083 28.2357 10.0663 105.4304 2.5431 33.2873 22.0930 6.6501 1.1181 9.7533 0.1340 0.1785 6.0597 5.0847 14.5293 44.9897 108.4727 8.3479 11.4997 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