Gaussian 09 GINC-KIMIK2031 CBGUSER 000229517 EM64L-G09RevD.01 5-Jan-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 216.15129999999988 0 1 AuxInfo=1/0/N:17,7,9,6,13,16,11,12,10,5,14,8,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s5;s7;s8s9;s5;s8;s10;s1s12;s2s3s11;s13s14;s1;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s16;s3;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11124.inp" -scrdir="/scratch/" chk=000229517.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 000229517 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 16 17 17 17 14 17 15 4 15 30 34 35 6 8 11 18 7 19 20 9 21 22 10 12 10 23 24 13 15 25 26 14 27 16 28 16 29 31 32 33 1.3802 1.447 1.2207 1.4192 1.4057 1.0181 1.031 1.0312 1.5386 1.5165 1.5469 1.1237 1.5299 1.1082 1.1081 1.5336 1.1072 1.1062 1.4116 1.3975 1.5048 1.1087 1.1119 1.4022 1.5087 1.1118 1.1106 1.4062 1.088 1.397 1.0904 1.3993 1.0835 1.0935 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 15 3 3 34 6 6 6 8 8 11 5 5 5 7 7 19 6 6 6 9 9 21 5 5 10 7 7 7 10 10 23 8 8 9 5 5 5 15 15 25 8 8 14 10 10 16 1 1 12 2 2 3 13 13 14 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 15 30 30 34 35 35 8 11 18 11 18 18 7 19 20 19 20 20 9 21 22 21 22 22 10 12 12 10 23 24 23 24 24 9 13 13 15 25 26 25 26 26 14 27 27 16 28 28 12 16 16 3 11 11 14 29 29 31 32 33 32 33 33 117.7543 122.3811 112.53 125.0677 109.2816 109.4233 105.137 111.9155 111.6282 107.5561 108.6439 109.024 107.9651 111.5164 109.7473 109.0789 110.9512 109.9201 105.4348 110.6643 110.0673 110.1875 109.9432 109.9147 105.9597 121.9428 118.1703 119.8836 113.4969 109.4121 109.392 110.2118 108.2573 105.7734 122.1396 119.3877 118.4385 111.6137 109.6202 109.2142 109.6293 111.0321 105.5478 119.3584 121.6254 119.0142 121.588 119.6215 118.7904 112.6285 125.6632 121.7075 118.7346 126.5285 114.7366 118.0694 120.0986 121.8315 110.3549 110.3759 101.7949 111.9399 110.9958 110.9436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 15 15 30 30 4 4 30 30 8 8 8 11 11 11 18 18 18 6 6 11 11 18 18 6 6 6 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 10 10 7 7 23 23 24 24 8 8 9 9 5 5 25 25 26 26 8 8 27 27 10 10 28 28 1 1 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 4 4 4 4 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 12 16 31 32 33 34 35 34 35 2 11 2 11 7 19 20 7 19 20 7 19 20 10 12 10 12 10 12 15 25 26 15 25 26 15 25 26 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 9 13 9 13 14 27 14 27 8 13 8 13 8 13 16 28 16 28 2 3 2 3 2 3 1 16 1 16 14 29 14 29 13 29 13 29 178.7493 -1.5665 62.7951 -61.4625 -179.3082 -58.2864 56.3399 123.3127 -122.061 0.7158 -179.0945 178.911 -0.8992 -47.4857 -170.8458 74.1068 74.5332 -48.8269 -163.8743 -167.2083 69.4315 -45.6158 18.9691 -161.6934 -104.7437 74.5938 137.8268 -42.8357 69.7437 -168.5981 -53.4101 -166.3721 -44.7139 70.4741 -48.2698 73.3884 -171.4236 61.5037 -60.2237 -176.7242 -175.8233 62.4493 -54.0512 -59.5997 178.6729 62.1724 -44.6484 -168.1966 76.3615 77.1519 -46.3963 -161.8381 -166.5808 69.871 -45.5708 -3.6065 178.5545 177.0671 -0.7719 -178.6832 1.8423 0.6684 -178.806 16.5592 -165.5821 139.6693 -42.4721 -105.0863 72.7723 0.2481 -179.8609 -177.6709 2.22 6.5736 -173.6334 -115.0793 64.7137 128.6872 -51.5198 179.6589 -0.0395 -0.8529 179.4488 0.3676 -179.8623 -179.5242 0.2459 179.8673 0.1015 -0.4753 179.7588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8601 LenP2D= 28141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00136 0.00247 0.00402 0.00621 0.01068 0.01112 0.01206 0.01287 0.01574 0.01831 0.01954 0.02043 0.02057 0.02074 0.02091 0.02103 0.02114 0.02851 0.02992 0.03762 0.04161 0.04277 0.04465 0.04751 0.04875 0.05032 0.05412 0.05463 0.05849 0.06115 0.07425 0.07911 0.08176 0.09005 0.09487 0.09925 0.09931 0.10594 0.12008 0.12827 0.14512 0.15287 0.15892 0.15992 0.16001 0.16003 0.16022 0.16052 0.16222 0.16716 0.16937 0.19523 0.21329 0.22125 0.22524 0.23351 0.23561 0.24401 0.24869 0.24992 0.25622 0.27164 0.27840 0.28216 0.28374 0.29118 0.30587 0.31228 0.31383 0.31836 0.32387 0.32501 0.32724 0.32732 0.32808 0.32916 0.32992 0.33041 0.33937 0.34398 0.34478 0.34789 0.35119 0.35667 0.39563 0.39922 0.41230 0.41452 0.42463 0.42635 0.43259 0.44501 0.44688 0.45346 0.45789 0.47284 0.50821 0.82367 RFO step: Lambda=-1.37956172D-08. 1 2 0.00046086 0.00000047 0.00000050 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.65924 2.76541 2.39713 2.68664 2.63096 1.92942 1.94712 1.94735 2.92898 2.89708 2.95218 2.09309 2.91884 2.09090 2.09427 2.91720 2.09467 2.09060 2.69668 2.67116 2.88549 2.09268 2.09901 2.67420 2.89028 2.09081 2.09208 2.66930 2.07194 2.66731 2.07434 2.67750 2.06745 2.09372 2.09355 2.07883 2.04842 2.14781 2.01571 2.11954 1.92205 1.92328 1.91775 1.95420 1.95017 1.89392 1.92076 1.89929 1.84121 1.95079 1.91369 1.90297 1.93662 1.89714 1.86005 1.91885 1.92183 1.92478 1.91747 1.91741 1.86282 2.12835 2.07102 2.08367 1.97138 1.92849 1.89255 1.91701 1.89884 1.85127 2.12650 2.06752 2.08856 1.94732 1.89872 1.92999 1.87495 1.94563 1.86386 2.11747 2.10478 2.06088 2.13639 2.07387 2.07293 2.01513 2.17656 2.09150 2.11783 2.15401 2.01131 2.06975 2.09249 2.12095 1.94511 1.94487 1.83523 1.91009 1.91340 1.91377 3.12770 -0.01349 1.07976 -1.05952 -3.13163 -1.06412 1.05431 2.09387 -2.07088 0.02350 -3.10977 -3.13544 0.01448 -0.81155 -2.96661 1.28626 1.35221 -0.80286 -2.83318 -2.90817 1.21995 -0.81037 0.30303 -2.85728 -1.87710 1.24578 2.39652 -0.76379 1.17631 -3.04147 -0.99977 -2.92444 -0.85904 1.18266 -0.87839 1.18701 -3.05448 1.09680 -1.01825 -3.06950 -3.04434 1.12380 -0.92745 -1.00441 -3.11946 1.11248 -0.82932 -2.98452 1.27662 1.28833 -0.86686 -2.88891 -2.95063 1.17737 -0.84468 -0.06882 3.11046 3.09162 -0.01228 -3.11677 0.03706 0.00659 -3.12276 0.33659 -2.84314 2.49811 -0.68162 -1.76577 1.33769 0.00755 -3.13691 -3.09719 0.04153 0.83706 -2.31305 -1.24251 1.89057 3.00438 -0.14573 -3.13692 0.00429 -0.00727 3.13394 0.00316 -3.14046 -3.13556 0.00400 3.13209 -0.00744 -0.00908 3.13457 -0.00001 0.00001 -0.00006 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00008 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00006 0.00002 0.00004 -0.00008 0.00000 0.00008 -0.00009 0.00005 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00008 0.00006 -0.00002 -0.00003 -0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00009 -0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00002 0.00005 0.00004 0.00284 0.00289 0.00091 0.00096 -0.00057 -0.00077 0.00148 0.00128 0.00022 0.00022 0.00021 0.00029 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0.00012 0.00010 0.00012 0.00009 0.00011 0.00012 0.00014 0.00007 0.00003 0.00005 0.00002 0.00038 0.00039 0.00037 0.00039 0.00034 0.00036 -0.00004 0.00000 -0.00007 -0.00002 0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00004 -0.00006 -0.00001 -0.00002 0.00004 -0.00010 0.00001 0.00009 0.00000 0.00001 -0.00001 0.00002 0.00008 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00007 -0.00005 0.00008 -0.00006 0.00009 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00004 -0.00004 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00006 0.00004 0.00008 -0.00003 -0.00004 -0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00009 -0.00009 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00012 0.00009 -0.00004 -0.00004 -0.00003 0.00308 0.00312 0.00091 0.00095 -0.00070 -0.00091 0.00160 0.00138 0.00022 0.00026 0.00021 0.00028 0.00031 0.00027 0.00032 0.00036 0.00031 -0.00032 -0.00014 -0.00029 -0.00012 -0.00041 -0.00023 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00005 0.00002 0.00005 0.00006 0.00012 0.00011 0.00006 0.00005 0.00004 0.00000 0.00009 0.00008 0.00003 -0.00034 -0.00034 -0.00034 -0.00030 -0.00029 -0.00030 -0.00028 -0.00027 -0.00028 0.00010 0.00007 -0.00007 -0.00011 -0.00011 -0.00011 0.00006 0.00007 0.00023 0.00026 0.00023 0.00027 0.00027 0.00031 0.00008 0.00005 0.00005 0.00002 -0.00054 -0.00032 -0.00064 -0.00042 -0.00058 -0.00036 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00002 2.65922 2.76544 2.39703 2.68665 2.63106 1.92942 1.94713 1.94735 2.92899 2.89716 2.95214 2.09307 2.91885 2.09090 2.09426 2.91720 2.09468 2.09060 2.69671 2.67115 2.88548 2.09267 2.09902 2.67419 2.89035 2.09080 2.09207 2.66932 2.07196 2.66732 2.07435 2.67752 2.06746 2.09372 2.09356 2.07882 2.04844 2.14781 2.01576 2.11952 1.92202 1.92331 1.91779 1.95421 1.95010 1.89387 1.92083 1.89923 1.84130 1.95077 1.91365 1.90301 1.93662 1.89712 1.86008 1.91881 1.92188 1.92476 1.91746 1.91740 1.86284 2.12839 2.07099 2.08366 1.97132 1.92851 1.89251 1.91702 1.89888 1.85128 2.12644 2.06751 2.08862 1.94736 1.89880 1.92996 1.87491 1.94559 1.86384 2.11750 2.10480 2.06082 2.13639 2.07387 2.07292 2.01513 2.17659 2.09146 2.11784 2.15410 2.01122 2.06976 2.09246 2.12096 1.94511 1.94485 1.83522 1.91010 1.91341 1.91378 3.12781 -0.01340 1.07972 -1.05956 -3.13166 -1.06104 1.05743 2.09478 -2.06993 0.02280 -3.11068 -3.13384 0.01586 -0.81133 -2.96635 1.28647 1.35248 -0.80254 -2.83291 -2.90785 1.22031 -0.81006 0.30271 -2.85742 -1.87739 1.24566 2.39611 -0.76403 1.17630 -3.04146 -0.99975 -2.92443 -0.85900 1.18271 -0.87837 1.18706 -3.05441 1.09691 -1.01814 -3.06944 -3.04429 1.12385 -0.92745 -1.00432 -3.11938 1.11251 -0.82967 -2.98485 1.27628 1.28803 -0.86715 -2.88920 -2.95090 1.17709 -0.84496 -0.06872 3.11053 3.09155 -0.01239 -3.11688 0.03696 0.00665 -3.12269 0.33682 -2.84288 2.49834 -0.68135 -1.76550 1.33799 0.00763 -3.13686 -3.09714 0.04155 0.83652 -2.31337 -1.24315 1.89015 3.00380 -0.14609 -3.13692 0.00432 -0.00728 3.13396 0.00316 -3.14049 -3.13553 0.00400 3.13206 -0.00743 -0.00914 3.13455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000007 0.003011 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.634835e-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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 16 17 17 17 14 17 15 4 15 30 34 35 6 8 11 18 7 19 20 9 21 22 10 12 10 23 24 13 15 25 26 14 27 16 28 16 29 31 32 33 1.4072 1.4634 1.2685 1.4217 1.3922 1.021 1.0304 1.0305 1.5499 1.5331 1.5622 1.1076 1.5446 1.1065 1.1082 1.5437 1.1084 1.1063 1.427 1.4135 1.5269 1.1074 1.1108 1.4151 1.5295 1.1064 1.1071 1.4125 1.0964 1.4115 1.0977 1.4169 1.094 1.1079 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 15 3 3 34 6 6 6 8 8 11 5 5 5 7 7 19 6 6 6 9 9 21 5 5 10 7 7 7 10 10 23 8 8 9 5 5 5 15 15 25 8 8 14 10 10 16 1 1 12 2 2 3 13 13 14 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 15 30 30 34 35 35 8 11 18 11 18 18 7 19 20 19 20 20 9 21 22 21 22 22 10 12 12 10 23 24 23 24 24 9 13 13 15 25 26 25 26 26 14 27 27 16 28 28 12 16 16 3 11 11 14 29 29 31 32 33 32 33 33 117.366 123.0607 115.4918 121.4407 110.1252 110.1961 109.8791 111.9672 111.7364 108.5137 110.0513 108.8215 105.4933 111.7721 109.6461 109.032 110.9601 108.6982 106.5727 109.9419 110.1125 110.2819 109.8627 109.8596 106.7317 121.9454 118.6607 119.3853 112.9515 110.4943 108.4349 109.8367 108.7952 106.07 121.8392 118.4602 119.6656 111.5732 108.7885 110.5804 107.4268 111.4765 106.7913 121.3219 120.595 118.0795 122.4061 118.8237 118.77 115.4582 124.7074 119.8344 121.3426 123.4158 115.2398 118.5877 119.8906 121.5216 111.4465 111.4326 105.151 109.4403 109.6299 109.6511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 15 15 30 30 4 4 30 30 8 8 8 11 11 11 18 18 18 6 6 11 11 18 18 6 6 6 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 10 10 7 7 23 23 24 24 8 8 9 9 5 5 25 25 26 26 8 8 27 27 10 10 28 28 1 1 12 1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 17 17 17 4 4 4 4 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 12 16 31 32 33 34 35 34 35 2 11 2 11 7 19 20 7 19 20 7 19 20 10 12 10 12 10 12 15 25 26 15 25 26 15 25 26 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 9 13 9 13 14 27 14 27 8 13 8 13 8 13 16 28 16 28 2 3 2 3 2 3 1 16 1 16 14 29 14 29 13 29 13 179.2038 -0.7732 61.8657 -60.7061 -179.4292 -60.9695 60.4077 119.9699 -118.6528 1.3466 -178.1765 -179.6474 0.8295 -46.4981 -169.9742 73.697 77.4757 -46.0004 -162.3291 -166.6261 69.8978 -46.431 17.3622 -163.7103 -107.5497 71.3778 137.3104 -43.7622 67.3978 -174.2633 -57.2826 -167.558 -49.2191 67.7615 -50.3281 68.0108 -175.0086 62.8418 -58.3414 -175.8692 -174.4278 64.3891 -53.1387 -57.5486 -178.7318 63.7404 -47.5168 -171.0002 73.1451 73.8161 -49.6674 -165.5221 -169.0584 67.4581 -48.3966 -3.9431 178.2165 177.137 -0.7034 -178.5778 2.1236 0.3777 -178.9208 19.285 -162.9 143.1311 -39.0539 -101.1713 76.6437 0.4328 -179.7318 -177.4559 2.3795 47.9602 -132.5277 -71.1905 108.3216 172.1381 -8.3498 -179.7323 0.2459 -0.4166 179.5615 0.1811 -179.9351 -179.6544 0.2294 179.4557 -0.4262 -0.5203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,7,9,6,13,16,11,12,10,5,14,8,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s5;s7;s8s9;s5;s8;s10;s1s12;s2s3s11;s13s14;s1;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s16;s3;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999361 0.000000 7.289335 2.261817 0.000000 8.544434 2.755605 1.419221 0.000000 4.814592 2.845374 3.802511 5.000273 0.000000 6.096732 3.164187 4.352830 5.389529 1.538616 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5.023677 1.107613 2.172414 3.495060 2.161657 3.937283 3.380848 2.142848 2.712149 4.540800 4.087086 2.661319 4.848569 6.342243 0.000000 7.078727 3.091716 3.250790 4.135772 2.186266 1.106459 2.198335 3.500332 3.499089 3.970235 2.709859 4.695798 5.384622 5.946147 2.696391 6.243706 8.379603 2.570244 0.000000 6.370221 4.167286 4.847163 5.820338 2.179635 1.108239 2.170590 2.908107 2.731359 3.138722 3.507153 4.112951 4.442016 5.181755 3.982900 5.327875 7.560888 2.409415 1.775376 0.000000 6.653845 4.778669 3.951878 5.181410 2.799238 2.189030 1.108450 3.182967 2.185061 2.928438 2.923350 4.487870 4.134039 5.358803 3.782855 5.219815 7.723469 3.846774 2.571141 3.094050 0.000000 7.599454 5.469814 4.994210 5.995755 3.520380 2.189586 1.106298 3.980530 2.183414 3.501079 4.179675 5.393747 4.703890 6.241565 4.759104 5.960758 8.632416 4.335920 2.501681 2.535465 1.777251 0.000000 6.258838 6.732663 6.323233 7.603759 3.987886 3.493184 2.192357 3.409864 1.107396 2.169205 4.697608 4.577254 2.717344 4.862894 5.892337 4.103379 6.966155 4.954109 4.356745 3.783680 2.467810 2.579644 0.000000 6.195018 6.362216 6.499730 7.689025 3.590682 2.862923 2.168244 3.166436 1.110751 2.158282 4.789230 4.378494 2.950187 4.818993 5.818111 4.243380 7.002772 4.275157 3.821416 2.620374 3.079708 2.427662 1.772307 0.000000 4.655965 2.839934 3.092012 4.362776 2.185882 3.519087 4.160201 2.678567 4.633772 3.855891 1.106409 2.791768 4.774981 3.993525 2.139393 4.857938 6.021673 2.510569 3.761112 4.335868 3.811129 5.163613 5.288043 5.446969 0.000000 5.736096 3.358304 2.544227 3.964657 2.209549 2.812758 2.933658 2.855527 3.722138 3.490143 1.107083 3.651699 4.601522 4.741977 2.191977 5.149282 6.978417 3.076969 2.970234 3.872204 2.266158 3.832354 4.196299 4.669248 1.776930 0.000000 2.551598 4.305167 5.416569 6.604498 2.736780 4.219091 4.974494 2.185815 4.762848 3.452801 3.122681 1.096425 3.891173 2.157629 4.177226 3.429240 4.011462 2.557590 4.883891 4.500300 5.084186 6.029539 5.539631 5.259820 2.513118 3.839546 0.000000 4.657042 7.726691 7.774863 9.157073 4.753159 4.936577 4.201254 3.434997 2.725054 2.169177 5.596482 3.892746 1.097696 3.423532 7.037325 2.165324 4.956193 5.487149 6.001081 5.012119 4.492757 4.866571 2.518018 2.978865 5.742748 5.342649 4.988826 0.000000 2.799110 8.168385 8.570991 9.963567 5.478305 6.261052 5.986487 3.946165 4.718368 3.459083 6.158622 3.449823 2.174473 2.196664 7.639066 1.094048 2.594739 5.924081 7.313841 6.347482 6.164414 6.872520 4.794606 5.025103 5.853843 6.151487 4.342582 2.485051 0.000000 7.795982 3.240431 1.021007 2.076818 3.906536 4.054510 4.296367 4.983496 5.527531 5.633556 2.627481 5.744131 6.817563 6.921013 2.112759 7.403033 9.086530 4.453727 3.538555 5.106854 3.543563 4.782740 5.936690 6.380098 3.254298 2.255127 5.684266 7.488394 8.400751 0.000000 2.134174 8.681828 9.193066 10.527101 6.543243 7.700314 7.668366 5.155943 6.658022 5.220696 6.853228 4.098061 4.234964 2.781514 8.240567 2.879133 1.107947 6.804559 8.637274 7.919023 7.657452 8.679172 6.811083 7.118634 6.180581 6.963425 4.518734 4.758443 2.383824 9.076008 0.000000 2.133934 8.777963 9.648060 10.952473 6.533515 7.591032 7.727675 5.138286 6.617993 5.199593 7.205861 4.084576 4.219675 2.773023 8.530306 2.872914 1.107858 6.604789 8.581281 7.555226 7.970276 8.676541 6.936771 6.809195 6.651759 7.496848 4.502732 4.743530 2.391426 9.669453 1.808852 0.000000 2.047721 8.722007 9.623113 10.857323 6.957976 8.250557 8.534079 5.735328 7.646109 6.135738 7.314533 4.431672 5.365413 3.330529 8.527700 3.963044 1.100068 6.933015 9.124831 8.363403 8.617572 9.570927 8.010715 8.006222 6.532257 7.673518 4.479859 6.052689 3.688557 9.684365 1.804606 1.804768 0.000000 9.353851 2.831094 2.022615 1.030370 4.975975 4.825130 5.626627 6.439417 7.047034 7.278649 4.175807 7.191644 8.620918 8.556618 2.762576 9.207704 10.770441 4.997837 3.850201 5.532559 5.315251 5.827418 7.701965 7.590874 4.853457 4.422211 6.893996 9.354182 10.281320 2.754137 10.990981 11.266590 11.277528 0.000000 9.016635 2.840388 2.023550 1.030495 5.309680 5.620507 6.426774 6.632375 7.698256 7.636684 4.157247 7.102795 8.860926 8.418552 2.760173 9.229510 10.421154 5.284109 4.844355 6.425699 5.960131 6.855335 8.327002 8.378575 4.472267 4.453957 6.639346 9.687194 10.264008 2.748475 10.612150 11.057085 10.804866 1.686914 0.000000 0.7854388 0.2361103 0.1932405 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8558 LenP2D= 27979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.773906983168 -764.756445523287 0.017461459881 -765.010059560628 -0.253614037341 -764.944559353876 0.065500206752 -765.087636133407 -0.143076779531 -765.107975201855 -0.020339068448 -765.109053389366 -0.001078187511 -765.109240005397 -0.000186616031 -765.109246802436 -0.000006797039 -765.109278092767 -0.000031290331 -765.109278121125 -0.000000028358 -765.109278439948 -0.000000318823 -765.109278505980 -0.000000066031 -765.109278520758 -0.000000014778 -765.109278521463 -0.000000000706 -765.109278521596 -0.000000000133 -765.109278521588 0.000000000008 -765.109278521586 0.000000000001 -765.109278522 18 7.620317769431e+02 -4.177968374507e+03 1.454019283301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.06493323e-01 -2.77488844e-01 -8.20962441e-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 8 8 7 7 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 0.001977403 0.011609805 0.002293194 -0.021950116 -0.004593601 0.064319059 0.003471128 0.000088954 -0.005484158 -0.006687811 0.000567397 0.008773483 -0.003135179 0.005353466 0.009170946 -0.008711437 -0.000806113 0.006025962 -0.003128371 -0.005857838 -0.001332550 -0.006068430 0.001455881 0.005468731 -0.002614999 -0.011987855 -0.001063714 0.001372161 -0.005556371 -0.002817445 0.010040839 -0.000608419 -0.003508455 0.004016734 -0.007052126 -0.002821407 0.001754020 -0.002590930 -0.001309293 -0.010301903 0.009078363 0.003697119 0.005100461 0.011017998 -0.063219995 0.005485511 -0.000773830 -0.001196360 -0.005421864 0.012017989 0.003904876 0.000555742 -0.003744812 -0.009428383 0.002300539 0.000557798 -0.000389860 0.001751156 -0.001074321 -0.000668076 0.000169199 0.000466402 -0.000916634 0.000046794 -0.000373828 0.000061601 0.001167697 0.000047882 0.000733418 -0.001864637 -0.000411640 -0.000331389 -0.002253681 -0.001467213 0.001480849 -0.001664133 0.002132613 0.001036160 -0.001065925 0.004287492 0.001358443 0.000931885 -0.004469181 -0.001212921 0.007097881 0.000317538 -0.001603570 0.006265788 -0.002475400 -0.000330716 0.005769011 -0.002236518 -0.007426789 0.007785086 -0.004567370 0.002900985 0.008164950 0.000431677 -0.001703402 -0.002267364 -0.004636810 -0.003440903 0.001911865 0.005852921 -0.001018807 0.064319059 0.010173740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.120248627508 -765.120261042838 -0.000012415330 -765.120261073250 -0.000000030412 -765.120261105579 -0.000000032330 -765.120261178768 -0.000000073188 -765.120261179306 -0.000000000538 -765.120261179442 -0.000000000136 -765.120261179471 -0.000000000029 -765.120261179 8 7.613298533543e+02 -4.153281747627e+03 1.442048806666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 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 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 1.13233 0.85936 0.94512 0.90164 1.00355 1.12343 1.30174 0.18205 0.34822 0.47240 1.13252 0.85919 0.97345 0.85076 1.29380 1.03386 1.04972 0.44856 0.35694 0.26488 1.15921 0.83116 0.82944 0.70069 0.89546 1.15772 1.02557 0.12489 0.43678 0.21986 1.15943 0.83104 0.85143 0.76935 0.87600 0.98475 1.16814 0.22362 0.21004 0.43121 1.17430 0.81401 0.71859 0.66237 0.85496 0.88255 0.88812 0.01623 0.06437 0.12371 1.17428 0.81420 0.72008 0.66013 0.91066 0.85954 0.89116 0.21170 0.07352 0.13782 1.17428 0.81425 0.72090 0.63331 0.86536 0.89967 0.89274 0.10024 0.18250 0.15460 1.17439 0.81379 0.74927 0.46183 0.89848 0.90858 0.77356 -0.11177 -0.18102 0.18640 1.17425 0.81418 0.72140 0.65810 0.87031 0.88375 0.92168 0.10671 0.16476 0.23467 1.17436 0.81387 0.74890 0.44242 0.90782 0.89134 0.79176 -0.14082 -0.11353 0.18408 1.17427 0.81409 0.72476 0.66906 0.86779 0.91278 0.89559 0.13250 0.22619 0.16316 1.17430 0.81399 0.74391 0.57649 0.90114 0.93270 0.80895 0.13968 0.21635 0.25339 1.17437 0.81398 0.74814 0.57260 0.91590 0.91800 0.78160 0.04631 0.17815 0.24656 1.17446 0.81397 0.77394 0.32535 0.90039 0.80755 0.82240 -0.09505 -0.01496 0.17348 1.17460 0.81400 0.79302 0.24809 0.89221 0.74710 0.82401 0.09993 0.15497 0.03782 1.17431 0.81410 0.74355 0.54832 0.93066 0.89504 0.81379 0.15710 0.04775 0.26684 1.17435 0.81432 0.74811 0.68496 0.70263 0.97730 0.95491 0.06343 0.22995 0.18583 0.51158 0.22177 0.51539 0.26693 0.51351 0.27644 0.51538 0.28570 0.51491 0.27643 0.51406 0.26691 0.51151 0.26761 0.50849 0.23156 0.51355 0.26617 0.51210 0.22340 0.51680 0.25550 0.51598 0.24437 0.49346 0.18703 0.51200 0.27022 0.51182 0.26882 0.51320 0.24326 0.49730 0.19735 0.49707 0.19815 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 O O N N 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 -0.269856 -0.263685 -0.380780 -0.505008 -0.199208 -0.453095 -0.437832 0.326472 -0.549819 0.299809 -0.580179 -0.560902 -0.395617 0.318457 0.214254 -0.391488 -0.535805 0.266645 0.217682 0.210049 0.198924 0.208662 0.219025 0.220889 0.259951 0.220281 0.264495 0.227695 0.239652 0.319510 0.217777 0.219365 0.243549 0.305353 0.304778 0.00000 6.77103195e-01 -7.59738484e-01 -9.26005917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7210 -1.9311 -2.3537 3.4972 -85.7788 -99.4837 -104.6118 4.0135 0.6023 -3.4143 10.8460 -2.8589 -7.9870 4.0135 0.6023 -3.4143 107.6085 -8.0493 21.9574 3.6162 24.4856 8.7836 5.9775 -6.7209 -1.1949 10.0108 -4637.6372 -1545.5356 -341.2836 131.7043 -317.0838 0.1421 -30.5918 -83.8523 -17.7602 -1036.0899 -1038.3722 -333.5021 -21.2774 -17.8076 36.0465 0 -765.1202612 9.547E-9 1.415E-5 8.0637115,-2.12554,-5.9381715,2.9839574,0.44783,-2.5384607 C01 [X(C13H18N2O2)] 0.6771032 -0.7597385 -0.9260059 @ -0.000017615 -0.000010337 0.000006561 0.000007434 -0.000036272 -0.000049105 -0.000000931 0.000003456 -0.000032052 -0.000019894 0.000000330 0.000007908 -0.000023035 0.000016374 -0.000002734 -0.000008178 0.000001486 0.000016196 -0.000001657 0.000002850 -0.000005735 0.000014121 0.000002989 -0.000005746 -0.000001666 0.000001188 0.000002482 0.000012002 -0.000016805 -0.000004951 0.000017036 -0.000010790 -0.000011714 -0.000008335 -0.000018495 -0.000001948 -0.000004774 0.000003805 -0.000001142 0.000015948 0.000028443 0.000003096 -0.000001599 0.000062452 0.000080157 -0.000004980 -0.000008309 -0.000001512 0.000015721 0.000003668 -0.000006538 0.000006945 -0.000008600 0.000001247 0.000001738 0.000004250 -0.000003594 0.000001932 -0.000001148 -0.000002231 0.000001152 0.000000771 -0.000002141 -0.000000879 0.000000252 0.000001760 -0.000000811 -0.000000793 0.000001156 -0.000005178 -0.000000990 0.000001161 -0.000007213 -0.000002852 0.000001163 -0.000001298 -0.000000583 0.000006635 0.000002253 0.000005067 0.000000909 0.000000579 -0.000003136 -0.000002155 0.000002322 -0.000004582 -0.000001994 0.000002001 -0.000004631 0.000005068 0.000000902 -0.000004246 -0.000003352 0.000001400 -0.000004761 0.000000816 -0.000000368 -0.000003873 -0.000001061 -0.000001622 0.000000469 0.000005019 0.000006546 0.000003351 -0.000001626 216.15129999999988 AuxInfo=1/0/N:17,7,9,6,13,16,11,12,10,5,14,8,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s5;s7;s8s9;s5;s8;s10;s1s12;s2s3s11;s13s14;s1;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s16;s3;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000229517 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,7,9,6,13,16,11,12,10,5,14,8,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s5;s7;s8s9;s5;s8;s10;s1s12;s2s3s11;s13s14;s1;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s16;s3;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11978.inp" -scrdir="/scratch/" chk=000229517-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 000229517 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000036 0.025012 0.007183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.746891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.7828651871 206 480 206 63 63 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 35 35 35 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 0 216.15129999999988 AuxInfo=1/0/N:17,7,9,6,13,16,11,12,10,5,14,8,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s5;s7;s8s9;s5;s8;s10;s1s12;s2s3s11;s13s14;s1;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s16;s3;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.842636 0.000000 7.717811 2.320500 0.000000 8.982992 2.829837 1.421707 0.000000 4.913483 3.004220 3.666963 4.900346 0.000000 6.211025 3.593544 3.891226 4.977614 1.549947 0.000000 6.548506 4.844318 4.492508 5.662246 2.562037 1.544582 0.000000 3.703462 4.388509 4.933657 6.260854 1.533071 2.555461 2.922576 0.000000 5.777628 5.859390 5.749916 7.017632 3.045017 2.528888 1.543716 2.582034 0.000000 4.251693 5.574962 5.773071 7.127505 2.588783 2.904288 2.559871 1.427022 1.526935 0.000000 5.343234 2.466839 2.468522 3.818539 1.562227 2.576109 3.249335 2.536369 3.997034 3.558818 0.000000 2.384185 4.809004 5.625611 6.919607 2.535160 3.849137 4.329482 1.413517 3.866937 2.452335 3.173904 0.000000 3.756884 6.804949 7.017116 8.403455 3.867615 4.312455 3.857334 2.442061 2.544215 1.415124 4.717015 2.795051 0.000000 1.407208 6.209236 6.909031 8.238950 3.850133 5.005375 5.206804 2.463567 4.373968 2.848276 4.453809 1.412532 2.431810 0.000000 6.597795 1.268507 1.392246 2.473701 2.556740 3.131176 4.075457 3.888603 5.147221 4.935619 1.529468 4.475560 6.174543 5.829327 0.000000 2.501654 7.098826 7.531975 8.916134 4.384356 5.202612 5.023942 2.852313 3.861170 2.477045 5.105867 2.448287 1.411480 1.416870 6.574964 0.000000 1.463390 8.298824 9.082450 10.375478 6.248840 7.450184 7.616852 4.914138 6.646334 5.156430 6.698928 3.721641 4.299497 2.452539 8.009679 2.889831 0.000000 4.943150 2.607709 3.973539 5.023676 1.107613 2.172414 3.495059 2.161658 3.937283 3.380847 2.142848 2.712150 4.540799 4.087086 2.661318 4.848569 6.342243 0.000000 7.078726 3.091716 3.250790 4.135772 2.186265 1.106458 2.198334 3.500332 3.499088 3.970234 2.709859 4.695798 5.384621 5.946147 2.696391 6.243706 8.379602 2.570242 0.000000 6.370220 4.167286 4.847163 5.820337 2.179635 1.108240 2.170589 2.908108 2.731359 3.138722 3.507153 4.112952 4.442016 5.181755 3.982899 5.327875 7.560888 2.409414 1.775376 0.000000 6.653845 4.778669 3.951879 5.181411 2.799238 2.189029 1.108450 3.182967 2.185060 2.928438 2.923350 4.487870 4.134039 5.358804 3.782855 5.219815 7.723469 3.846774 2.571141 3.094050 0.000000 7.599454 5.469814 4.994210 5.995755 3.520380 2.189586 1.106299 3.980530 2.183414 3.501080 4.179675 5.393747 4.703890 6.241566 4.759104 5.960759 8.632416 4.335919 2.501682 2.535466 1.777251 0.000000 6.258838 6.732663 6.323234 7.603759 3.987886 3.493184 2.192358 3.409865 1.107397 2.169206 4.697608 4.577254 2.717345 4.862895 5.892337 4.103380 6.966155 4.954110 4.356745 3.783681 2.467810 2.579644 0.000000 6.195018 6.362216 6.499731 7.689025 3.590682 2.862924 2.168245 3.166436 1.110751 2.158283 4.789230 4.378494 2.950187 4.818993 5.818112 4.243380 7.002772 4.275157 3.821417 2.620375 3.079709 2.427663 1.772307 0.000000 4.655964 2.839934 3.092013 4.362775 2.185882 3.519087 4.160201 2.678567 4.633772 3.855891 1.106409 2.791767 4.774981 3.993525 2.139393 4.857938 6.021672 2.510568 3.761112 4.335867 3.811130 5.163613 5.288043 5.446969 0.000000 5.736095 3.358304 2.544227 3.964656 2.209548 2.812758 2.933658 2.855528 3.722138 3.490143 1.107082 3.651699 4.601522 4.741978 2.191977 5.149282 6.978417 3.076969 2.970233 3.872203 2.266159 3.832354 4.196299 4.669248 1.776930 0.000000 2.551598 4.305167 5.416569 6.604497 2.736780 4.219091 4.974494 2.185815 4.762849 3.452801 3.122681 1.096425 3.891173 2.157629 4.177226 3.429239 4.011462 2.557590 4.883891 4.500300 5.084186 6.029539 5.539632 5.259820 2.513118 3.839546 0.000000 4.657042 7.726691 7.774863 9.157073 4.753159 4.936577 4.201254 3.434997 2.725054 2.169178 5.596482 3.892745 1.097696 3.423532 7.037325 2.165324 4.956192 5.487149 6.001081 5.012120 4.492757 4.866572 2.518019 2.978865 5.742748 5.342650 4.988826 0.000000 2.799109 8.168385 8.570991 9.963566 5.478305 6.261052 5.986487 3.946164 4.718368 3.459083 6.158622 3.449822 2.174474 2.196663 7.639065 1.094048 2.594739 5.924081 7.313841 6.347482 6.164414 6.872521 4.794607 5.025103 5.853843 6.151488 4.342582 2.485051 0.000000 7.795981 3.240431 1.021008 2.076818 3.906535 4.054509 4.296366 4.983496 5.527531 5.633556 2.627481 5.744130 6.817562 6.921013 2.112759 7.403032 9.086530 4.453726 3.538555 5.106853 3.543563 4.782739 5.936689 6.380098 3.254298 2.255127 5.684266 7.488393 8.400750 0.000000 2.134174 8.681828 9.193067 10.527101 6.543244 7.700314 7.668366 5.155942 6.658022 5.220696 6.853228 4.098061 4.234964 2.781513 8.240566 2.879133 1.107947 6.804559 8.637274 7.919023 7.657452 8.679172 6.811083 7.118634 6.180581 6.963426 4.518734 4.758443 2.383824 9.076008 0.000000 2.133934 8.777963 9.648060 10.952472 6.533515 7.591032 7.727675 5.138285 6.617993 5.199593 7.205861 4.084575 4.219675 2.773023 8.530306 2.872913 1.107859 6.604789 8.581280 7.555226 7.970275 8.676541 6.936771 6.809194 6.651759 7.496848 4.502732 4.743529 2.391425 9.669453 1.808852 0.000000 2.047722 8.722007 9.623113 10.857323 6.957976 8.250557 8.534079 5.735328 7.646109 6.135738 7.314533 4.431672 5.365413 3.330529 8.527699 3.963044 1.100068 6.933015 9.124831 8.363403 8.617572 9.570928 8.010715 8.006222 6.532256 7.673518 4.479859 6.052689 3.688557 9.684365 1.804606 1.804769 0.000000 9.353850 2.831094 2.022615 1.030370 4.975975 4.825130 5.626626 6.439417 7.047034 7.278649 4.175807 7.191644 8.620917 8.556619 2.762576 9.207704 10.770441 4.997836 3.850201 5.532558 5.315251 5.827418 7.701965 7.590875 4.853457 4.422211 6.893995 9.354181 10.281320 2.754137 10.990981 11.266589 11.277528 0.000000 9.016634 2.840388 2.023549 1.030495 5.309680 5.620506 6.426773 6.632375 7.698256 7.636683 4.157247 7.102795 8.860926 8.418552 2.760173 9.229509 10.421153 5.284108 4.844355 6.425698 5.960131 6.855335 8.327002 8.378575 4.472267 4.453956 6.639346 9.687193 10.264007 2.748475 10.612150 11.057084 10.804866 1.686914 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,7,9,6,13,16,11,12,10,5,14,8,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s5;s7;s8s9;s5;s8;s10;s1s12;s2s3s11;s13s14;s1;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s13;s16;s3;s17;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7854388 0.2361103 0.1932405 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= 9591 NPrTT= 48616 LenC2= 8558 LenP2D= 27979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.789741514730 -764.714231966077 0.075509548653 -765.001621100354 -0.287389134277 -765.001594658373 0.000026441981 -765.082491649448 -0.080896991075 -765.118942840014 -0.036451190566 -765.119929033374 -0.000986193361 -765.120141964156 -0.000212930782 -765.120150478818 -0.000008514662 -765.120248785222 -0.000098306404 -765.120248100964 0.000000684258 -765.120249282324 -0.000001181360 -765.120249354333 -0.000000072009 -765.120249419755 -0.000000065422 -765.120249421761 -0.000000002007 -765.120249421826 -0.000000000064 -765.120249421841 -0.000000000015 -765.120249421843 -0.000000000002 -765.120249422 18 7.613299761371e+02 -4.153282055419e+03 1.442048964673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 2.89D+02 8.54D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 8.34D+01 1.99D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 3.22D-01 4.23D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.51D-04 1.08D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.16D-08 7.88D-06. 5 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 9.19D-13 1.33D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 5.47D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.877 11.144 161.470 8.205 -8.535 108.219 321.968 17.172 300.288 20.117 -36.966 205.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2359S Fri Jan 5 11:10:16 2018 -18.78637 -18.73397 -14.05204 -14.02141 -10.00023 -9.95681 -9.94761 -9.90845 -9.90756 -9.90734 -9.90233 -9.90083 -9.89961 -9.89578 -9.89369 -9.89259 -9.89040 -0.96141 -0.95444 -0.89045 -0.78305 -0.74818 -0.73294 -0.70508 -0.67332 -0.66495 -0.63736 -0.61305 -0.56707 -0.54709 -0.54147 -0.52955 -0.48669 -0.47149 -0.46508 -0.46065 -0.44228 -0.43100 -0.42315 -0.40838 -0.40672 -0.38877 -0.38330 -0.37659 -0.36431 -0.36072 -0.34767 -0.34551 -0.33696 -0.33350 -0.31716 -0.31599 -0.30618 -0.28276 -0.27889 -0.26951 -0.26774 -0.25958 -0.22693 -0.21836 -0.21669 -0.20156 -0.18277 -0.03932 -0.02122 -0.01625 0.04698 0.04786 0.06006 0.08873 0.09232 0.10008 0.10234 0.10569 0.11487 0.12241 0.12544 0.13078 0.13727 0.14239 0.15240 0.15458 0.16122 0.16712 0.17085 0.17697 0.17867 0.18195 0.19191 0.19588 0.19640 0.21211 0.22175 0.22742 0.23261 0.23551 0.24009 0.25354 0.26578 0.27611 0.28633 0.28984 0.30195 0.30588 0.31477 0.31903 0.32938 0.33529 0.34063 0.35143 0.35973 0.37662 0.38080 0.38658 0.38823 0.39910 0.40269 0.41090 0.41546 0.42221 0.42883 0.43443 0.44377 0.45064 0.46943 0.47110 0.47715 0.48324 0.49449 0.49518 0.50864 0.51334 0.52851 0.54041 0.54425 0.55434 0.57203 0.59958 0.60867 0.61935 0.63256 0.64190 0.64743 0.70752 0.73252 0.74182 0.75508 0.77541 0.78344 0.80015 0.80530 0.83311 0.84315 0.86282 0.87339 0.89291 0.90459 0.93027 0.93943 0.94903 0.95658 0.98241 1.00240 1.02084 1.02671 1.03929 1.04690 1.05253 1.06624 1.09197 1.10487 1.11011 1.14251 1.15008 1.15511 1.19293 1.20344 1.21712 1.23076 1.28418 1.31459 1.36555 1.40192 1.43092 1.44615 1.47768 1.48785 1.69926 1.79105 22.31903 22.46317 22.51620 22.53726 22.57828 22.60581 22.62298 22.66843 22.68797 22.70452 22.71705 22.74945 22.80872 31.39606 31.46448 41.56111 41.56494 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 O O N N 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 -0.269850 -0.263684 -0.380773 -0.504998 -0.199216 -0.453317 -0.437631 0.326608 -0.549888 0.299647 -0.579976 -0.560888 -0.395620 0.318443 0.214180 -0.391500 -0.535811 0.266680 0.217710 0.210096 0.198868 0.208634 0.219020 0.220907 0.259917 0.220227 0.264505 0.227700 0.239670 0.319513 0.217778 0.219370 0.243545 0.305354 0.304779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.269850 -0.263684 -0.061260 0.105135 0.067464 -0.025511 -0.030129 0.326608 -0.109960 0.299647 -0.099832 -0.296383 -0.167920 0.318443 0.214180 -0.151829 0.144882 0.00000 -6.50794184e-01 7.78786131e-01 -9.29095492e-01 2.12877232e+02 1.11440174e+01 1.61470176e+02 8.20473944e+00 -8.53528522e+00 1.08219399e+02 -9.0071 -0.0005 -0.0003 0.0001 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