Gaussian 09 GINC-KIMIK2025 CBGUSER 000098031 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,6,5,4,7,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:39NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s3;s7;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24224.inp" -scrdir="/scratch/" chk=000098031.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000098031 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 14 14 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 5 7 4 6 29 4 8 20 21 22 6 23 24 25 26 9 27 28 10 11 12 13 14 30 15 31 17 32 18 33 16 34 16 35 36 19 37 19 38 39 1.484 1.4729 1.4677 1.4636 1.4615 1.0195 1.5471 1.525 1.1006 1.097 1.0987 1.5274 1.0984 1.0922 1.0977 1.0958 1.4997 1.099 1.0957 1.3908 1.3908 1.3909 1.3908 1.3947 1.0862 1.3949 1.0863 1.3949 1.0867 1.3949 1.0865 1.3948 1.0861 1.3949 1.0861 1.086 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 5 4 4 6 1 1 1 4 4 8 2 2 2 3 3 21 1 1 1 6 6 23 2 2 2 5 5 25 1 1 1 9 9 27 3 3 10 7 7 12 8 8 14 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 7 6 29 29 4 8 20 8 20 20 3 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 9 27 28 27 28 28 10 11 11 12 13 13 14 30 30 15 31 31 17 32 32 18 33 33 16 34 34 16 35 35 15 36 36 19 37 37 19 38 38 18 39 39 110.8919 112.1215 109.1111 109.65 109.447 109.5104 111.001 113.266 107.8465 108.5042 107.9828 108.0717 112.3049 108.0756 109.4714 109.641 110.7761 106.3614 111.7407 111.3573 112.0188 109.2821 103.1702 108.9324 111.1139 110.1902 108.7138 110.555 109.2236 106.9298 108.9963 111.4492 112.4931 110.1154 108.128 105.5702 119.6987 119.7066 120.5947 119.7015 119.7163 120.5822 119.7053 121.8895 118.3948 119.6937 120.9452 119.361 119.7112 121.4072 118.8636 119.6993 120.9632 119.3374 120.002 120.0116 119.9858 119.9998 120.0011 119.9991 120.0045 119.9988 119.9967 119.9993 120.0051 119.9948 120.005 120.0039 119.9911 120.0031 119.9965 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 7 7 7 3 3 3 7 7 7 3 3 3 5 5 5 6 6 6 29 29 29 4 4 4 29 29 29 1 1 1 8 8 8 20 20 20 1 1 4 4 20 20 1 1 1 23 23 23 24 24 24 1 1 27 27 28 28 3 3 11 11 3 3 10 10 7 7 13 13 7 7 12 12 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 37 37 13 13 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 8 20 4 8 20 6 23 24 6 23 24 9 27 28 9 27 28 3 21 22 3 21 22 5 25 26 5 25 26 2 21 22 2 21 22 2 21 22 10 11 10 11 10 11 2 25 26 2 25 26 2 25 26 12 13 12 13 12 13 14 30 14 30 15 31 15 31 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 19 37 19 37 19 38 19 38 15 36 15 36 14 36 14 36 18 39 18 39 17 39 17 39 -52.2916 -174.6426 65.8084 -174.5303 63.1186 -56.4303 54.5807 -67.9434 169.7857 178.5565 56.0324 -66.2385 -176.7497 61.5121 -56.8356 60.0034 -61.7347 179.9176 -56.7985 -177.8668 66.6854 -176.9414 61.9903 -53.4575 58.0482 -64.8408 178.2772 178.1524 55.2634 -61.6185 54.3655 174.5303 -68.3854 179.4406 -60.3945 56.6897 -63.6518 56.513 173.5973 33.7515 -146.27 -89.9782 90.0004 153.1713 -26.8501 -57.9402 64.7385 -177.8667 65.7622 -171.5591 -54.1643 -178.4599 -55.7813 61.6136 -89.9726 89.9988 32.5712 -147.4574 147.4495 -32.579 179.9922 1.1908 0.0138 -178.7876 -179.9806 -0.0974 -0.0022 179.881 179.9858 -1.5731 0.0146 178.4557 -179.9799 -0.0995 -0.0087 179.8717 -0.0156 -179.7412 178.8275 -0.8981 -0.0075 179.9569 -179.8926 0.0719 -0.0099 179.6437 -178.4906 1.1629 -0.002 179.9876 -179.8843 0.1053 0.0059 -179.9206 179.7316 -0.1949 0.0057 179.9322 -179.9587 -0.0322 -0.0007 179.9267 -179.6543 0.2731 0.0067 -179.9207 -179.983 0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10820 LenP2D= 35171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.94D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00386 0.00663 0.00830 0.00915 0.00921 0.01349 0.01602 0.01750 0.02096 0.02132 0.02156 0.02157 0.02158 0.02159 0.02159 0.02163 0.02165 0.02169 0.02171 0.02179 0.02185 0.02200 0.02225 0.02246 0.02372 0.02905 0.04284 0.04689 0.04919 0.05238 0.05463 0.05599 0.05826 0.06279 0.06451 0.06648 0.07640 0.08727 0.08867 0.08985 0.09181 0.10208 0.10681 0.11972 0.13786 0.14339 0.15411 0.15770 0.15954 0.15989 0.15999 0.16000 0.16001 0.16001 0.16004 0.16010 0.16045 0.16858 0.20093 0.20809 0.21981 0.22001 0.22008 0.22031 0.23271 0.23530 0.24180 0.25106 0.26292 0.27281 0.28600 0.29363 0.30203 0.32914 0.33523 0.33652 0.33826 0.33855 0.33914 0.34029 0.34139 0.34251 0.34403 0.34847 0.35154 0.35220 0.35238 0.35251 0.35261 0.35263 0.35265 0.35268 0.35271 0.35279 0.35749 0.36616 0.39006 0.42265 0.42412 0.42709 0.42789 0.44036 0.46270 0.46370 0.46427 0.46513 0.46839 0.46951 0.47013 0.49784 RFO step: Lambda=-5.63779455D-08. 1 2 0.00109880 0.00000056 0.00000036 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.82801 2.81655 2.80832 2.78341 2.79098 1.94100 2.93825 2.88331 2.11650 2.08733 2.11338 2.90127 2.11400 2.08680 2.11310 2.08865 2.88349 2.11591 2.09085 2.68204 2.67711 2.67727 2.67997 2.66797 2.07107 2.67145 2.07378 2.67204 2.07419 2.66857 2.07063 2.67451 2.07145 2.67174 2.07118 2.07100 2.67176 2.07144 2.67433 2.07187 2.07112 1.94442 1.96676 1.93456 1.94282 1.97338 1.98224 1.90198 1.96459 1.92638 1.90082 1.86563 1.90166 1.92220 1.91290 1.97115 1.89670 1.87312 1.88589 1.94189 1.93292 1.88888 1.89362 1.91815 1.88770 1.89369 1.96743 1.90939 1.89385 1.90847 1.89041 1.97481 1.94740 1.87541 1.90485 1.89841 1.85854 2.11022 2.09824 2.07281 2.10167 2.10832 2.07243 2.10476 2.07272 2.10548 2.10841 2.08297 2.09180 2.10807 2.08486 2.09025 2.10556 2.06569 2.11183 2.09864 2.09182 2.09272 2.09519 2.09310 2.09488 2.08654 2.09841 2.09822 2.09610 2.09226 2.09481 2.09896 2.09185 2.09238 2.08522 2.09843 2.09952 -0.96746 -3.07805 1.07625 3.12853 1.01794 -1.11094 0.99403 -1.11362 3.10314 -3.08415 1.09138 -0.97504 -2.88292 1.24406 -0.78707 1.20773 -0.94848 -2.97960 -1.06077 3.13662 1.03305 2.96649 0.88069 -1.22288 1.04791 -1.05005 3.12874 -2.98406 1.20117 -0.90323 0.99531 3.09092 -1.15686 -3.13869 -1.04308 0.99233 -1.08662 1.00899 3.04440 0.81513 -2.39371 -1.29612 1.77822 2.95795 -0.25089 -1.00512 1.13803 -3.08652 1.12548 -3.01456 -0.95593 -3.09696 -0.95381 1.10482 -2.53282 0.65140 -0.35339 2.83083 1.66770 -1.43127 3.07809 -0.08603 0.00278 3.12185 -3.07433 0.06971 0.00144 -3.13770 -3.09111 0.05150 0.00872 -3.13186 3.09587 -0.06161 -0.00380 3.12191 -0.00626 3.13501 -3.12491 0.01636 -0.00219 -3.13894 3.13694 0.00019 -0.00673 3.14115 3.13384 -0.00147 -0.00311 3.13926 -3.12839 0.01397 0.00547 -3.14109 -3.13580 0.00083 -0.00127 -3.13790 3.13547 -0.00116 -0.00029 -3.13709 3.13500 -0.00180 0.00517 -3.14122 -3.13720 -0.00040 0.00004 0.00000 -0.00002 0.00004 0.00004 0.00003 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00013 -0.00008 0.00005 0.00008 0.00022 0.00005 0.00019 0.00013 0.00027 0.00018 -0.00016 0.00009 -0.00025 -0.00014 -0.00015 -0.00006 -0.00007 0.00011 0.00038 -0.00002 0.00025 -0.00022 -0.00020 -0.00009 -0.00007 -0.00002 -0.00007 0.00033 0.00028 -0.00005 0.00001 -0.00004 0.00002 0.00012 0.00008 -0.00015 -0.00020 0.00009 0.00030 0.00008 0.00029 -0.00009 -0.00007 -0.00004 -0.00001 0.00012 0.00010 0.00006 0.00004 -0.00011 -0.00022 -0.00007 -0.00017 0.00001 0.00011 -0.00020 -0.00010 0.00005 -0.00003 -0.00007 0.00026 0.00026 0.00012 0.00000 0.00007 0.00005 0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00005 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00025 -0.00001 -0.00018 -0.00031 -0.00042 0.00006 -0.00003 -0.00002 0.00026 -0.00024 -0.00004 0.00000 -0.00012 -0.00009 0.00000 0.00017 0.00005 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00002 -0.00015 0.00011 0.00000 0.00010 -0.00001 0.00004 0.00001 -0.00005 -0.00003 0.00005 -0.00012 0.00022 -0.00009 -0.00008 0.00006 0.00001 0.00006 0.00015 -0.00022 0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00031 -0.00023 -0.00012 -0.00048 -0.00039 0.00007 0.00005 0.00003 0.00037 0.00036 0.00034 0.00068 0.00072 0.00064 0.00052 0.00056 0.00048 -0.00004 0.00004 0.00011 0.00097 0.00104 0.00112 0.00016 0.00006 0.00005 -0.00079 -0.00089 -0.00091 -0.00001 -0.00015 0.00000 0.00017 0.00002 0.00017 0.00012 -0.00002 0.00013 0.00005 0.00028 -0.00020 0.00003 -0.00003 0.00020 -0.00025 -0.00022 -0.00004 -0.00024 -0.00022 -0.00003 -0.00021 -0.00019 -0.00001 -0.00154 -0.00117 -0.00153 -0.00116 -0.00152 -0.00115 0.00031 -0.00001 0.00007 -0.00025 -0.00026 -0.00033 -0.00004 -0.00011 0.00032 0.00055 -0.00005 0.00019 -0.00039 -0.00054 -0.00002 -0.00017 -0.00001 -0.00007 0.00031 0.00025 -0.00006 0.00001 0.00001 0.00008 0.00007 0.00009 -0.00016 -0.00015 0.00006 0.00017 0.00021 0.00032 -0.00010 -0.00009 -0.00003 -0.00002 0.00013 0.00012 0.00006 0.00005 -0.00003 -0.00008 -0.00005 -0.00009 -0.00003 0.00001 -0.00015 -0.00010 2.82806 2.81652 2.80825 2.78368 2.79124 1.94111 2.93825 2.88338 2.11655 2.08735 2.11334 2.90128 2.11403 2.08681 2.11310 2.08864 2.88354 2.11593 2.09087 2.68209 2.67709 2.67727 2.67999 2.66796 2.07105 2.67150 2.07379 2.67204 2.07420 2.66860 2.07062 2.67454 2.07145 2.67173 2.07119 2.07101 2.67176 2.07146 2.67435 2.07188 2.07113 1.94440 1.96701 1.93455 1.94264 1.97306 1.98182 1.90205 1.96456 1.92636 1.90108 1.86539 1.90162 1.92220 1.91278 1.97105 1.89670 1.87329 1.88595 1.94189 1.93292 1.88887 1.89363 1.91813 1.88773 1.89365 1.96741 1.90924 1.89396 1.90846 1.89051 1.97480 1.94744 1.87541 1.90480 1.89838 1.85859 2.11011 2.09846 2.07272 2.10159 2.10838 2.07243 2.10482 2.07287 2.10526 2.10846 2.08294 2.09178 2.10807 2.08487 2.09024 2.10554 2.06567 2.11186 2.09864 2.09184 2.09271 2.09520 2.09308 2.09489 2.08651 2.09842 2.09825 2.09610 2.09227 2.09479 2.09897 2.09183 2.09238 2.08521 2.09841 2.09955 -0.96742 -3.07837 1.07602 3.12841 1.01746 -1.11133 0.99410 -1.11357 3.10318 -3.08378 1.09174 -0.97470 -2.88225 1.24478 -0.78643 1.20825 -0.94792 -2.97912 -1.06081 3.13665 1.03316 2.96746 0.88174 -1.22176 1.04807 -1.04999 3.12878 -2.98485 1.20028 -0.90413 0.99530 3.09077 -1.15686 -3.13853 -1.04306 0.99250 -1.08650 1.00897 3.04453 0.81518 -2.39343 -1.29632 1.77826 2.95792 -0.25069 -1.00536 1.13780 -3.08657 1.12524 -3.01478 -0.95596 -3.09717 -0.95400 1.10481 -2.53436 0.65023 -0.35492 2.82967 1.66618 -1.43242 3.07839 -0.08604 0.00285 3.12160 -3.07460 0.06938 0.00140 -3.13781 -3.09080 0.05204 0.00867 -3.13167 3.09548 -0.06215 -0.00382 3.12174 -0.00627 3.13494 -3.12460 0.01661 -0.00225 -3.13893 3.13694 0.00026 -0.00666 3.14123 3.13367 -0.00161 -0.00305 3.13943 -3.12818 0.01430 0.00537 -3.14118 -3.13583 0.00080 -0.00114 -3.13778 3.13553 -0.00110 -0.00032 -3.13717 3.13496 -0.00189 0.00513 -3.14121 -3.13735 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.006173 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112583e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 5 7 4 6 29 4 8 20 21 22 6 23 24 25 26 9 27 28 10 11 12 13 14 30 15 31 17 32 18 33 16 34 16 35 36 19 37 19 38 39 1.4965 1.4905 1.4861 1.4729 1.4769 1.0271 1.5549 1.5258 1.12 1.1046 1.1184 1.5353 1.1187 1.1043 1.1182 1.1053 1.5259 1.1197 1.1064 1.4193 1.4167 1.4167 1.4182 1.4118 1.096 1.4137 1.0974 1.414 1.0976 1.4121 1.0957 1.4153 1.0962 1.4138 1.096 1.0959 1.4138 1.0962 1.4152 1.0964 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 5 4 4 6 1 1 1 4 4 8 2 2 2 3 3 21 1 1 1 6 6 23 2 2 2 5 5 25 1 1 1 9 9 27 3 3 10 7 7 12 8 8 14 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 7 6 29 29 4 8 20 8 20 20 3 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 9 27 28 27 28 28 10 11 11 12 13 13 14 30 30 15 31 31 17 32 32 18 33 33 16 34 34 16 35 35 15 36 36 19 37 37 19 38 38 18 39 39 111.4068 112.6873 110.8421 111.3156 113.0663 113.5742 108.9755 112.5627 110.3734 108.9091 106.8929 108.9572 110.134 109.6009 112.9383 108.6729 107.3218 108.0538 111.2622 110.7483 108.2251 108.4963 109.9018 108.1575 108.5006 112.7252 109.3998 108.5096 109.3471 108.3124 113.1482 111.5781 107.4529 109.1399 108.771 106.4866 120.9068 120.2204 118.7632 120.4169 120.7979 118.7412 120.5939 118.7582 120.6351 120.8029 119.3455 119.8515 120.7837 119.4539 119.7624 120.6396 118.3551 120.999 120.2433 119.8524 119.9043 120.0458 119.9258 120.0278 119.5499 120.2303 120.2192 120.0975 119.8777 120.0239 120.2615 119.8542 119.8843 119.4744 120.2314 120.2936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 5 5 7 7 7 3 3 3 7 7 7 3 3 3 5 5 5 6 6 6 29 29 29 4 4 4 29 29 29 1 1 1 8 8 8 20 20 20 1 1 4 4 20 20 1 1 1 23 23 23 24 24 24 1 1 27 27 28 28 3 3 11 11 3 3 10 10 7 7 13 13 7 7 12 12 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 37 37 13 13 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 8 20 4 8 20 6 23 24 6 23 24 9 27 28 9 27 28 3 21 22 3 21 22 5 25 26 5 25 26 2 21 22 2 21 22 2 21 22 10 11 10 11 10 11 2 25 26 2 25 26 2 25 26 12 13 12 13 12 13 14 30 14 30 15 31 15 31 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 19 37 19 37 19 38 19 38 15 36 15 36 14 36 14 36 18 39 18 39 17 39 17 -55.4315 -176.3595 61.6645 179.2518 58.3237 -63.6523 56.9538 -63.8058 177.7971 -176.7088 62.5316 -55.8656 -165.1793 71.2792 -45.0957 69.1976 -54.3438 -170.7188 -60.7779 179.7148 59.1891 169.9674 50.4601 -70.0656 60.0406 -60.1635 179.2634 -170.9738 68.822 -51.7511 57.027 177.0968 -66.2831 -179.8338 -59.764 56.8561 -62.2589 57.811 174.431 46.7036 -137.1493 -74.2625 101.8846 169.4779 -14.375 -57.5889 65.2042 -176.8448 64.4853 -172.7216 -54.7706 -177.4426 -54.6494 63.3016 -145.1201 37.3223 -20.2475 162.1949 95.552 -82.0056 176.3613 -4.929 0.1591 178.8688 -176.1464 3.994 0.0826 -179.777 -177.1078 2.9505 0.4995 -179.4423 177.3801 -3.5301 -0.2177 178.8721 -0.3588 179.6228 -179.0442 0.9374 -0.1255 -179.8481 179.7333 0.0108 -0.3859 179.9744 179.5557 -0.0841 -0.1782 179.8663 -179.2438 0.8007 0.3133 -179.9711 -179.6684 0.0473 -0.0728 -179.7885 179.6495 -0.0662 -0.0167 -179.7421 179.6225 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,6,5,4,7,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:39NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s3;s7;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916718 0.000000 1.483978 2.500912 0.000000 2.498256 1.463638 1.547093 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0.75397 0.53054 0.93819 0.85923 0.83765 0.14920 0.17854 0.17692 1.17438 0.81409 0.75450 0.51529 0.87161 0.88642 0.86859 0.03903 0.15004 0.16795 1.17438 0.81410 0.75512 0.51003 0.88544 0.87424 0.86642 0.17752 0.04605 0.13145 1.17438 0.81413 0.75500 0.52147 0.88046 0.88758 0.85865 0.12831 0.15742 0.07556 1.17437 0.81410 0.75454 0.50949 0.93680 0.85371 0.83666 0.10935 0.12950 0.13733 1.17438 0.81410 0.75541 0.50965 0.92341 0.86118 0.84150 -0.03435 0.18758 0.20625 1.17438 0.81414 0.75517 0.51799 0.94052 0.85034 0.83534 0.12285 0.10145 0.13346 0.51975 0.27205 0.52041 0.24105 0.51956 0.26758 0.51871 0.29246 0.51964 0.23567 0.52004 0.28442 0.52047 0.26621 0.51965 0.26973 0.51866 0.23763 0.51461 0.22147 0.51698 0.20097 0.52085 0.23162 0.52178 0.22524 0.52051 0.23728 0.52143 0.24818 0.52104 0.24952 0.52082 0.24744 0.52136 0.24834 0.52108 0.25069 0.52082 0.24762 -0.0723 -0.3808 -0.6280 0.7380 -105.0192 -108.4480 -110.6549 -2.9277 -1.7469 -0.7848 3.0215 -0.4073 -2.6142 -2.9277 -1.7469 -0.7848 19.3407 16.5499 1.5419 -9.5006 11.8092 13.4369 -6.0772 1.9117 -40.1035 -15.8475 -4877.1060 -2110.0620 -516.2506 -54.1343 -110.5628 -24.7577 67.2364 -0.7300 -9.0250 -1150.2319 -953.3123 -416.2080 -54.5325 21.7998 6.2929 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 0 232.19529999999992 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,6,5,4,7,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:39NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s3;s7;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877437 0.000000 1.496519 2.482678 0.000000 2.484022 1.472918 1.554854 0.000000 1.490455 2.444876 2.467636 2.873113 0.000000 2.497634 1.476922 2.922331 2.435634 1.535284 0.000000 1.486100 4.267942 2.482669 3.834807 2.450732 3.818286 0.000000 2.513923 3.810904 1.525784 2.506632 3.835216 4.311740 2.980951 0.000000 2.513888 5.252414 3.835720 4.982911 3.060274 4.421552 1.525876 4.273850 0.000000 3.014594 4.545385 2.562607 3.207042 4.420176 4.812885 3.424641 1.419275 4.327067 0.000000 3.715110 4.719361 2.551641 3.453446 4.940363 5.446965 3.903435 1.416666 5.287211 2.440551 0.000000 3.754059 6.377429 5.007779 6.234162 4.041393 5.494522 2.554298 5.450416 1.416748 5.598636 6.281096 0.000000 2.957656 5.468087 4.326590 5.172440 3.469508 4.491103 2.560368 4.672421 1.418179 4.334498 5.877754 2.439401 0.000000 4.382784 5.860857 3.860268 4.452777 5.817304 6.211034 4.561218 2.459114 5.360278 1.411829 2.819641 6.523186 5.323946 0.000000 4.895307 5.998028 3.855759 4.634552 6.225368 6.716897 4.936149 2.460997 6.167317 2.823688 1.413668 7.123547 6.646960 2.444509 0.000000 5.168872 6.486608 4.371162 5.047315 6.598269 7.045300 5.215220 2.847023 6.202823 2.451353 2.449244 7.235493 6.412791 1.415290 1.413824 0.000000 4.921599 7.479196 6.267739 7.392989 5.093232 6.435266 3.858142 6.671389 2.461105 6.623298 7.566410 1.413980 2.822525 7.468609 8.322654 8.281878 0.000000 4.340171 6.714765 5.734401 6.517756 4.646593 5.596134 3.859672 6.050083 2.458994 5.593378 7.233777 2.819244 1.412144 6.446674 7.918158 7.573474 2.443495 0.000000 5.162492 7.630368 6.577283 7.519392 5.350337 6.483501 4.373136 6.930372 2.848087 6.625746 7.986027 2.450160 2.451767 7.439575 8.679439 8.436200 1.413833 1.415194 0.000000 2.158936 2.716703 1.120003 2.164266 2.748067 3.318269 2.784645 2.166270 4.255205 3.463896 2.623414 5.208227 5.018950 4.623367 4.034332 4.855379 6.559176 6.406737 7.075751 0.000000 3.433996 2.116867 2.176550 1.104567 3.868395 3.391927 4.645384 2.726079 5.917167 3.557976 3.258212 7.133416 6.181734 4.582206 4.353103 4.917570 8.349964 7.548729 8.535793 2.457486 0.000000 2.750484 2.168914 2.168809 1.118351 3.292967 2.735575 4.119514 2.685799 5.052904 2.852901 3.823459 6.409272 4.943321 4.050167 4.785179 4.881393 7.442823 6.219897 7.366653 3.076435 1.799010 0.000000 2.157374 2.714989 2.769152 3.304771 1.118681 2.167550 2.741831 4.199220 3.521301 5.052470 5.057102 4.220297 4.254209 6.411018 6.417907 7.001877 5.371778 5.393555 5.878838 2.576371 4.110149 4.001522 0.000000 2.114334 3.407217 3.411172 3.862637 1.104285 2.175039 2.642988 4.622455 2.650354 4.992252 5.789244 3.488268 2.897398 6.354143 7.001958 7.247433 4.326587 3.859264 4.486212 3.754107 4.905989 4.087894 1.800231 0.000000 2.779738 2.169718 3.349233 2.740988 2.167373 1.118206 4.120325 4.501649 4.487817 4.669627 5.779278 5.669847 4.202781 6.022669 6.921421 7.028579 6.456059 5.207516 6.262276 4.023871 3.750251 2.565161 3.085836 2.462529 0.000000 3.445662 2.118333 3.911617 3.390019 2.168650 1.105266 4.613960 5.359195 5.080350 5.914522 6.425641 5.980085 5.177154 7.314429 7.735957 8.125783 6.833482 6.136049 6.906577 4.113023 4.219832 3.750844 2.455140 2.525670 1.802399 0.000000 2.164743 4.502765 2.862483 4.256615 2.688787 4.146042 1.119691 3.514709 2.168493 4.261981 4.141313 2.645780 3.452019 5.349486 5.258683 5.783139 4.052595 4.617732 4.862653 2.708870 4.955128 4.781353 2.501460 2.946195 4.693147 4.778134 0.000000 2.102137 4.807507 2.588372 4.048786 3.386809 4.595032 1.106429 2.468974 2.153836 2.793495 3.229585 3.097348 3.004709 3.714739 4.058697 4.265644 4.339866 4.273213 4.819077 2.950864 4.701681 4.247901 3.686407 3.683824 4.813774 5.496892 1.783549 0.000000 3.867204 1.027132 3.398805 2.099993 3.369480 2.109431 5.283790 4.590952 6.221961 5.247598 5.426754 7.357360 6.332893 6.492942 6.639071 7.105942 8.414400 7.528861 8.494624 3.613563 2.401627 2.575229 3.618878 4.237427 2.574766 2.417062 5.526463 5.798202 0.000000 2.741922 4.356535 2.754090 3.198260 4.032432 4.344403 3.313595 2.170761 3.918982 1.095964 3.429127 5.280678 3.619071 2.184335 3.919498 3.448045 6.169012 4.820404 5.981890 3.814518 3.811907 2.594074 4.857901 4.441177 3.991608 5.435366 4.313095 2.934917 5.040910 0.000000 3.999189 4.679127 2.747497 3.629097 5.003511 5.524273 4.165400 2.176007 5.650197 3.434995 1.097397 6.519637 6.421887 3.917029 2.178789 3.442451 7.878779 7.796733 8.444820 2.354299 3.301601 4.271519 4.881388 5.927848 6.049767 6.391672 4.118792 3.660290 5.369925 4.333627 0.000000 4.068974 6.576206 5.134486 6.463325 4.309611 5.833722 2.753266 5.600923 2.177438 5.977005 6.229142 1.097615 3.434765 6.878799 7.104716 7.402541 2.178289 3.916837 3.442739 5.101596 7.269023 6.806819 4.207295 3.922333 6.195923 6.268140 2.394461 3.248531 7.578037 5.834500 6.304259 0.000000 2.630430 4.886371 3.857817 4.477603 3.282886 4.005128 2.742693 4.149503 2.165154 3.647595 5.468102 3.425134 1.095729 4.688853 6.216726 5.893083 3.918069 2.188284 3.450577 4.729651 5.484812 4.072929 4.244470 2.924153 3.535619 4.812999 3.785039 3.073363 5.679165 2.771444 6.104828 4.329753 0.000000 5.056375 6.581765 4.736781 5.213666 6.461914 6.804258 5.216797 3.449739 5.767581 2.176123 3.915790 6.926178 5.492083 1.096162 3.438540 2.179797 7.707722 6.448980 7.501413 5.593100 5.415551 4.624179 7.168214 6.875853 6.453513 7.905712 6.108748 4.400273 7.168042 2.515990 5.013172 7.405599 4.811473 0.000000 5.831099 6.796049 4.728493 5.486487 7.103932 7.608991 5.790259 3.450904 7.055872 3.919700 2.178454 7.906643 7.635673 3.439478 1.096023 2.179690 9.130311 8.896735 9.580284 4.711286 5.066849 5.737151 7.177004 7.913977 7.893409 8.587516 5.965035 4.909479 7.400406 5.015471 2.506685 7.773944 7.263572 4.346625 0.000000 6.235765 7.550581 5.466952 6.098489 7.677943 8.118498 6.209408 3.942949 7.110373 3.444787 3.443557 8.084937 7.270069 2.183105 2.181665 1.095928 9.063706 8.345330 9.185230 5.930005 5.912975 5.878091 8.088697 8.296475 8.058513 9.203978 6.772878 5.211770 8.133389 4.355464 4.348943 8.252999 6.765890 2.513562 2.513887 0.000000 5.872833 8.383417 7.177606 8.350690 5.965610 7.342025 4.731217 7.587592 3.450852 7.608257 8.385421 2.178328 3.918665 8.409641 9.125017 9.139649 1.096158 3.438821 2.179768 7.360780 9.283902 8.466079 6.104752 5.194834 7.434030 7.658771 4.735542 5.187714 9.324629 7.213514 8.625499 2.504892 5.014158 8.664246 9.866323 9.890051 0.000000 4.993676 7.143230 6.337533 6.936614 5.280238 5.998677 4.735387 6.598479 3.449578 5.960269 7.847888 3.915618 2.176612 6.741140 8.462122 7.973294 3.437879 1.096386 2.179680 7.120574 7.973498 6.479875 6.141646 4.495168 5.421635 6.527493 5.582409 5.089906 7.866706 5.068535 8.494020 5.013205 2.522305 6.586517 9.480722 8.693882 4.346414 0.000000 6.228635 8.621315 7.652949 8.547712 6.352594 7.416454 5.469051 7.988006 3.944078 7.610159 9.049187 3.444452 3.445655 8.361660 9.696092 9.385146 2.181856 2.183748 1.095991 8.166141 9.578266 8.345346 6.885190 5.430002 7.132459 7.774163 5.937802 5.890689 9.452161 6.925807 9.528822 4.348857 4.359588 8.333876 10.595909 10.085228 2.514134 2.514323 0.000000 0.5042079 0.2505728 0.1926811 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= 224 224 224 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10804 LenP2D= 34959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.919652170980 -768.028681035581 -0.109028864601 -768.206424775267 -0.177743739686 -768.208178449366 -0.001753674099 -768.213592972871 -0.005414523505 -768.213887500862 -0.000294527991 -768.213912838613 -0.000025337751 -768.213882053749 0.000030784863 -768.213882431628 -0.000000377879 -768.213882551258 -0.000000119630 -768.213882819263 -0.000000268005 -768.213882829158 -0.000000009894 -768.213882830395 -0.000000001237 -768.213882830421 -0.000000000027 -768.213882830422 -0.000000000001 -768.213882830 15 7.653224500193e+02 -4.555977290770e+03 1.637003626660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84465848e-02 -1.49802727e-01 -2.47080649e-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 7 7 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 1 1 1 -0.005536358 -0.001441078 -0.009267786 0.000387472 -0.003086358 0.011530152 -0.004732775 -0.002036252 -0.006107506 -0.004957104 -0.003032958 0.002329831 -0.005413713 -0.014134794 -0.020537870 0.000782632 -0.006450439 0.004218327 0.002367838 0.009606112 -0.001686721 0.024554682 -0.018980835 0.003753215 -0.016056309 0.001021189 0.012084253 0.001582133 0.008662731 -0.014691310 -0.007128564 -0.001884578 0.007549460 0.012303505 -0.002602104 0.007858014 -0.000387851 0.008005547 -0.008249560 0.000629574 0.006627621 -0.007529463 -0.010004165 0.000428894 0.006743214 -0.008960412 0.011186927 -0.001362906 0.009813032 -0.006088989 0.004713103 0.001660675 0.008579377 -0.008818675 0.012594691 0.002759880 -0.004459962 -0.004112408 -0.006638101 0.011368447 -0.005459373 0.002142040 0.004144912 -0.000555706 0.012719834 -0.009611003 0.001037326 -0.004664202 0.011556706 0.005911810 0.008753115 0.002606239 0.004939317 0.008828638 -0.011341420 0.005321282 -0.004605236 0.002197527 0.000373098 -0.006539571 0.012613883 -0.008352120 0.000771427 -0.004225878 -0.005186916 -0.010378092 -0.000712241 0.007304529 -0.004964725 0.000251019 0.000968166 -0.005362351 0.005129078 -0.003611072 -0.003609345 0.004185572 -0.006642960 0.001908367 -0.000880788 0.000952867 0.004652164 -0.004985010 -0.005351144 0.000885373 0.004062685 -0.004338326 0.005525580 -0.000520311 0.005504587 -0.003356650 0.002454970 0.001361257 0.005140451 -0.004393055 0.006436800 0.001651389 -0.001969143 0.024554682 0.007314060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.234949501767 -768.235235681835 -0.000286180068 -768.235236102045 -0.000000420211 -768.235290284075 -0.000054182030 -768.235290736351 -0.000000452275 -768.235291292748 -0.000000556397 -768.235291498711 -0.000000205963 -768.235291523146 -0.000000024435 -768.235291523629 -0.000000000483 -768.235291523739 -0.000000000110 -768.235291523714 0.000000000025 -768.235291524 11 7.641479419704e+02 -4.517741848514e+03 1.618667071436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -13.989268 -13.978082 -9.927507 -9.916190 -9.916087 -9.915330 -9.910228 -9.909787 -9.906906 -9.904588 -9.903819 -9.903414 -9.902682 -9.900752 -9.899763 -9.899375 -9.899021 -9.898144 -9.893673 -0.853058 -0.808035 -0.774199 -0.766665 -0.707630 -0.686922 -0.671040 -0.666206 -0.658996 -0.629470 -0.577210 -0.573716 -0.544743 -0.538621 -0.527476 -0.515951 -0.487925 -0.465870 -0.454351 -0.444856 -0.420448 -0.410698 -0.408228 -0.404157 -0.399143 -0.387308 -0.383183 -0.375850 -0.370078 -0.367494 -0.362677 -0.352363 -0.340417 -0.336961 -0.321396 -0.318236 -0.304948 -0.304276 -0.299603 -0.293495 -0.290894 -0.283763 -0.281561 -0.223842 -0.221134 -0.218900 -0.209212 -0.169732 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0.930775 0.941651 0.957593 0.968029 0.979022 0.999013 1.016854 1.026840 1.029028 1.048386 1.057097 1.084819 1.106654 1.109982 1.129871 1.135116 1.150392 1.176340 1.179132 1.185698 1.199960 1.219932 1.243755 1.255084 1.290313 1.310364 1.349869 1.373458 1.425625 1.480712 1.490770 1.506007 1.529840 1.630664 22.323567 22.357633 22.518446 22.547952 22.558781 22.561143 22.565130 22.614756 22.625254 22.647062 22.667639 22.677927 22.683464 22.698969 22.711647 22.782579 22.790397 31.508160 31.568061 22.048919 22.049173 15.957596 15.957448 15.956668 15.958315 15.954493 15.957204 15.955266 15.955805 15.955965 15.955981 15.954791 15.955978 15.955754 15.956366 15.954204 15.954954 15.954437 1.642908 1.811063 1.486247 1.518544 1.505141 1.570525 1.602983 1.605087 1.606908 1.589003 1.530569 1.546559 1.409423 1.434143 1.493744 1.473756 1.310433 1.076338 1.005918 1.133820 1.246657 1.292096 1.299428 1.165465 1.349743 1.279119 1.309337 1.299543 1.206500 1.214009 1.222943 1.284690 1.285834 1.220061 1.028184 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2.587501 2.440848 2.389104 2.352618 2.450303 2.542532 2.721699 2.493033 2.913968 2.927454 2.901457 2.926027 2.931376 2.977903 2.815726 3.016817 2.733262 2.888770 2.941962 2.900623 2.825370 2.926433 2.976535 2.941533 2.646619 2.706827 2.843610 2.664917 2.643210 2.756025 2.582539 2.627074 2.783230 2.639105 2.893234 2.807078 2.784670 2.920413 2.828414 2.745174 2.880493 2.967222 3.522065 2.925306 3.072247 3.934112 57.407570 57.406956 57.408683 57.410816 57.409516 57.406131 57.406155 57.395858 57.394509 57.395047 57.396193 57.390231 57.394228 57.392922 57.399287 57.381401 57.383201 80.072828 80.071730 7.641479419704D+02 PT4229.200S 2017-06-21T17:28:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N 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 H H H -0.109791 -0.256145 -0.129564 -0.529813 -0.341497 -0.466495 -0.566985 0.449586 0.484941 -0.409532 -0.461168 -0.407445 -0.412576 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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 -13.98927 -13.97808 -9.92751 -9.91619 -9.91609 -9.91533 -9.91023 -9.90979 -9.90691 -9.90459 -9.90382 -9.90341 -9.90268 -9.90075 -9.89976 -9.89938 -9.89902 -9.89814 -9.89367 -0.85306 -0.80803 -0.77420 -0.76666 -0.70763 -0.68692 -0.67104 -0.66621 -0.65900 -0.62947 -0.57721 -0.57372 -0.54474 -0.53862 -0.52748 -0.51595 -0.48792 -0.46587 -0.45435 -0.44486 -0.42045 -0.41070 -0.40823 -0.40416 -0.39914 -0.38731 -0.38318 -0.37585 -0.37008 -0.36749 -0.36268 -0.35236 -0.34042 -0.33696 -0.32140 -0.31824 -0.30495 -0.30428 -0.29960 -0.29349 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15944 0.83080 0.82857 0.79947 0.89436 0.95329 1.14995 0.07766 0.12233 0.34528 1.15934 0.83106 0.83140 0.75116 0.90439 0.94946 1.19654 0.06701 0.15725 0.44082 1.17435 0.81396 0.72781 0.62439 0.79357 0.88993 0.91309 0.01131 0.02192 0.17997 1.17434 0.81412 0.73036 0.65405 0.90251 0.82109 0.90417 0.19397 0.10395 0.19738 1.17432 0.81415 0.73318 0.61676 0.90540 0.81849 0.91212 0.15695 0.04409 0.15266 1.17432 0.81422 0.73129 0.63258 0.79947 0.92623 0.90725 0.06850 0.19048 0.18478 1.17429 0.81409 0.72726 0.69924 0.89640 0.88805 0.86581 0.10513 0.15883 0.16488 1.17440 0.81389 0.75369 0.43004 0.84433 0.86904 0.86914 0.01930 -0.07926 -0.14086 1.17442 0.81396 0.75737 0.39872 0.88374 0.77616 0.91647 -0.09907 0.16676 -0.24360 1.17438 0.81398 0.75154 0.54905 0.86247 0.87826 0.87399 0.19015 0.07140 0.20801 1.17439 0.81403 0.75102 0.56040 0.84712 0.88707 0.87814 0.15601 0.17519 0.21356 1.17439 0.81406 0.75064 0.55730 0.89664 0.78823 0.92822 0.09109 0.23873 0.21543 1.17438 0.81400 0.75133 0.55549 0.91285 0.77744 0.92324 0.11471 0.20191 0.14625 1.17441 0.81412 0.75418 0.53290 0.84177 0.88721 0.87545 0.08650 0.13044 0.14428 1.17442 0.81414 0.75474 0.52392 0.85349 0.87436 0.87570 0.18810 0.03886 0.12701 1.17442 0.81417 0.75479 0.53883 0.84938 0.89066 0.86179 0.15154 0.15282 0.05715 1.17442 0.81415 0.75533 0.51958 0.90520 0.77654 0.92059 0.10794 0.21356 0.03327 1.17442 0.81413 0.75453 0.52555 0.89566 0.77573 0.93174 -0.00030 0.22014 0.14044 1.17442 0.81417 0.75466 0.53376 0.91162 0.78280 0.90822 0.13795 0.23647 -0.00682 0.51221 0.27250 0.51603 0.25141 0.51164 0.28438 0.51015 0.29633 0.51459 0.25917 0.51094 0.29851 0.51534 0.27588 0.51175 0.29051 0.51091 0.23720 0.50604 0.22479 0.51349 0.23152 0.51609 0.24736 0.51638 0.25223 0.51294 0.23280 0.51629 0.25905 0.51629 0.25970 0.51598 0.25713 0.51647 0.26044 0.51654 0.26111 0.51619 0.25811 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 N N 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 H H H -0.161157 -0.288426 -0.150311 -0.495951 -0.328113 -0.429111 -0.493958 0.446286 0.455078 -0.373227 -0.456935 -0.454732 -0.371612 -0.241255 -0.224747 -0.245549 -0.220564 -0.232033 -0.247266 0.215282 0.232556 0.203983 0.193513 0.226240 0.190548 0.208772 0.197734 0.251889 0.269168 0.254994 0.236553 0.231383 0.254261 0.224659 0.224005 0.226895 0.223085 0.222354 0.225709 0.00000 -1.67868324e-01 -2.52659107e-01 -1.67811967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4267 -0.6422 -0.4265 0.8811 -107.5424 -110.4424 -105.4302 -0.3910 -0.9527 1.7641 0.2626 -2.6374 2.3748 -0.3910 -0.9527 1.7641 12.8338 -2.0946 -0.4214 -21.8108 33.0063 17.7862 4.1161 2.8915 -32.2802 -7.8107 -4831.3883 -2177.3292 -717.1487 -3.5467 -69.2883 -156.1871 -61.8905 -2.9121 -148.9080 -1120.5031 -886.9699 -467.7171 -28.3447 32.0668 -1.8264 0 -768.2352915 7.688E-9 2.008E-5 0.1952212,-1.9608393,1.7656182,-0.2906874,-0.7082757,1.3115365 C01 [X(C17H20N2)] -0.1678683 -0.2526591 -0.167812 @ 0.000041733 0.000033602 0.000021940 -0.000014411 -0.000039001 0.000049759 -0.000034017 0.000003182 -0.000070260 -0.000000732 0.000051870 -0.000002632 -0.000003128 0.000005300 0.000000584 0.000045447 0.000016391 -0.000053274 -0.000015816 -0.000003250 -0.000017527 -0.000015839 -0.000029682 0.000078588 0.000020660 -0.000033508 0.000016333 -0.000007903 -0.000020998 0.000007283 0.000024400 0.000014684 -0.000016257 -0.000022613 0.000010147 -0.000001040 -0.000010478 0.000031921 -0.000023287 0.000021265 -0.000002250 -0.000006390 -0.000012639 0.000011560 0.000007131 -0.000012221 0.000001027 0.000032095 0.000003085 0.000008278 -0.000016948 -0.000008827 -0.000001405 -0.000003939 0.000012241 -0.000004202 0.000017925 -0.000001961 -0.000024104 0.000002991 -0.000006633 -0.000006241 0.000001023 -0.000005488 -0.000012158 -0.000004623 0.000000168 -0.000009094 0.000001581 0.000006139 0.000005171 -0.000014262 -0.000005011 0.000007214 -0.000016051 -0.000005127 0.000002779 -0.000007283 0.000012869 -0.000015783 0.000005313 -0.000005461 0.000001510 0.000000034 -0.000002932 -0.000007859 -0.000052475 -0.000007160 0.000035600 0.000003684 -0.000001094 -0.000014543 0.000003522 0.000009111 -0.000021126 -0.000001564 0.000005937 -0.000012768 0.000001791 -0.000006285 0.000006605 0.000013017 0.000001763 -0.000014037 0.000015835 0.000000855 0.000002600 0.000020489 0.000007562 -0.000005729 0.000003240 -0.000008557 0.000020547 0.000000394 0.000001102 0.000007752 0.000003262 232.19529999999992 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,6,5,4,7,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:39NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s3;s7;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000098031 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,6,5,4,7,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:39NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s3;s7;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25421.inp" -scrdir="/scratch/" chk=000098031-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000098031 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 14 14 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (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| 0.000306 0.000080 0.096170 0.027725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.765975e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.6915832729 230 536 230 68 68 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 39 39 39 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 0 232.19529999999992 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,6,5,4,7,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:39NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s3;s7;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877437 0.000000 1.496519 2.482678 0.000000 2.484021 1.472918 1.554854 0.000000 1.490454 2.444876 2.467636 2.873112 0.000000 2.497634 1.476922 2.922332 2.435634 1.535285 0.000000 1.486100 4.267942 2.482669 3.834806 2.450732 3.818286 0.000000 2.513923 3.810903 1.525783 2.506631 3.835214 4.311739 2.980950 0.000000 2.513888 5.252413 3.835719 4.982910 3.060274 4.421552 1.525876 4.273850 0.000000 3.014594 4.545385 2.562607 3.207042 4.420176 4.812885 3.424640 1.419276 4.327066 0.000000 3.715110 4.719361 2.551641 3.453445 4.940362 5.446965 3.903435 1.416667 5.287211 2.440552 0.000000 3.754060 6.377429 5.007779 6.234161 4.041393 5.494522 2.554299 5.450416 1.416748 5.598635 6.281096 0.000000 2.957655 5.468086 4.326589 5.172439 3.469507 4.491102 2.560367 4.672420 1.418178 4.334498 5.877753 2.439400 0.000000 4.382783 5.860857 3.860268 4.452777 5.817303 6.211034 4.561217 2.459115 5.360278 1.411828 2.819641 6.523185 5.323946 0.000000 4.895307 5.998027 3.855758 4.634552 6.225367 6.716897 4.936149 2.460997 6.167316 2.823689 1.413668 7.123547 6.646960 2.444509 0.000000 5.168872 6.486608 4.371162 5.047315 6.598268 7.045300 5.215219 2.847024 6.202823 2.451353 2.449245 7.235492 6.412791 1.415290 1.413824 0.000000 4.921599 7.479196 6.267738 7.392989 5.093232 6.435266 3.858143 6.671389 2.461105 6.623297 7.566410 1.413980 2.822525 7.468609 8.322654 8.281878 0.000000 4.340171 6.714765 5.734400 6.517756 4.646593 5.596134 3.859673 6.050083 2.458994 5.593377 7.233776 2.819244 1.412145 6.446673 7.918158 7.573474 2.443495 0.000000 5.162492 7.630368 6.577283 7.519392 5.350337 6.483501 4.373137 6.930372 2.848087 6.625746 7.986027 2.450160 2.451768 7.439575 8.679439 8.436200 1.413833 1.415194 0.000000 2.158936 2.716703 1.120003 2.164265 2.748067 3.318269 2.784645 2.166269 4.255205 3.463896 2.623414 5.208227 5.018949 4.623366 4.034332 4.855380 6.559176 6.406737 7.075752 0.000000 3.433995 2.116867 2.176549 1.104567 3.868395 3.391927 4.645383 2.726078 5.917166 3.557976 3.258211 7.133416 6.181732 4.582206 4.353102 4.917570 8.349964 7.548728 8.535793 2.457485 0.000000 2.750484 2.168914 2.168810 1.118351 3.292967 2.735575 4.119514 2.685800 5.052904 2.852901 3.823459 6.409273 4.943321 4.050167 4.785178 4.881394 7.442823 6.219897 7.366654 3.076435 1.799009 0.000000 2.157374 2.714990 2.769152 3.304771 1.118681 2.167550 2.741831 4.199219 3.521300 5.052470 5.057102 4.220297 4.254208 6.411018 6.417907 7.001877 5.371778 5.393555 5.878838 2.576371 4.110148 4.001523 0.000000 2.114333 3.407216 3.411171 3.862636 1.104285 2.175039 2.642988 4.622454 2.650354 4.992252 5.789244 3.488268 2.897398 6.354143 7.001958 7.247433 4.326587 3.859264 4.486212 3.754107 4.905989 4.087895 1.800231 0.000000 2.779739 2.169717 3.349234 2.740989 2.167373 1.118206 4.120326 4.501648 4.487817 4.669628 5.779278 5.669848 4.202781 6.022669 6.921421 7.028579 6.456059 5.207517 6.262276 4.023871 3.750251 2.565161 3.085837 2.462529 0.000000 3.445662 2.118333 3.911617 3.390018 2.168650 1.105266 4.613960 5.359194 5.080350 5.914522 6.425641 5.980086 5.177154 7.314429 7.735957 8.125783 6.833482 6.136050 6.906577 4.113023 4.219832 3.750845 2.455140 2.525670 1.802399 0.000000 2.164744 4.502765 2.862482 4.256615 2.688787 4.146042 1.119691 3.514709 2.168493 4.261981 4.141314 2.645780 3.452018 5.349486 5.258684 5.783140 4.052594 4.617732 4.862653 2.708871 4.955127 4.781353 2.501459 2.946195 4.693147 4.778134 0.000000 2.102138 4.807508 2.588372 4.048786 3.386809 4.595032 1.106429 2.468974 2.153836 2.793495 3.229585 3.097347 3.004709 3.714739 4.058697 4.265644 4.339866 4.273212 4.819077 2.950865 4.701681 4.247902 3.686407 3.683824 4.813775 5.496892 1.783549 0.000000 3.867203 1.027132 3.398805 2.099992 3.369480 2.109431 5.283789 4.590952 6.221960 5.247597 5.426754 7.357360 6.332892 6.492941 6.639070 7.105942 8.414400 7.528861 8.494624 3.613562 2.401627 2.575228 3.618878 4.237426 2.574766 2.417062 5.526462 5.798202 0.000000 2.741921 4.356534 2.754089 3.198260 4.032431 4.344402 3.313594 2.170761 3.918981 1.095963 3.429128 5.280678 3.619071 2.184335 3.919498 3.448045 6.169012 4.820404 5.981890 3.814518 3.811907 2.594074 4.857900 4.441177 3.991608 5.435366 4.313095 2.934917 5.040909 0.000000 3.999189 4.679127 2.747498 3.629097 5.003510 5.524274 4.165400 2.176007 5.650197 3.434996 1.097397 6.519637 6.421886 3.917029 2.178789 3.442452 7.878779 7.796733 8.444820 2.354300 3.301601 4.271520 4.881389 5.927848 6.049767 6.391672 4.118792 3.660290 5.369925 4.333627 0.000000 4.068975 6.576206 5.134486 6.463324 4.309612 5.833722 2.753267 5.600923 2.177439 5.977004 6.229142 1.097615 3.434765 6.878798 7.104716 7.402541 2.178289 3.916837 3.442739 5.101597 7.269022 6.806820 4.207295 3.922333 6.195924 6.268141 2.394461 3.248531 7.578037 5.834500 6.304259 0.000000 2.630431 4.886371 3.857817 4.477603 3.282886 4.005128 2.742694 4.149503 2.165154 3.647595 5.468103 3.425134 1.095729 4.688852 6.216726 5.893083 3.918069 2.188284 3.450577 4.729652 5.484811 4.072930 4.244470 2.924154 3.535620 4.812999 3.785040 3.073363 5.679165 2.771443 6.104828 4.329754 0.000000 5.056376 6.581765 4.736781 5.213666 6.461914 6.804259 5.216797 3.449740 5.767582 2.176124 3.915791 6.926178 5.492083 1.096163 3.438540 2.179796 7.707722 6.448980 7.501414 5.593100 5.415550 4.624179 7.168215 6.875853 6.453513 7.905713 6.108749 4.400274 7.168042 2.515991 5.013173 7.405600 4.811473 0.000000 5.831099 6.796049 4.728493 5.486487 7.103931 7.608991 5.790259 3.450904 7.055872 3.919700 2.178454 7.906643 7.635673 3.439478 1.096023 2.179691 9.130310 8.896735 9.580284 4.711286 5.066848 5.737151 7.177004 7.913977 7.893409 8.587516 5.965036 4.909479 7.400406 5.015471 2.506685 7.773944 7.263572 4.346625 0.000000 6.235765 7.550580 5.466951 6.098488 7.677942 8.118497 6.209407 3.942950 7.110373 3.444787 3.443557 8.084936 7.270069 2.183105 2.181665 1.095928 9.063705 8.345330 9.185230 5.930005 5.912974 5.878090 8.088697 8.296475 8.058513 9.203978 6.772878 5.211770 8.133388 4.355464 4.348943 8.252999 6.765889 2.513562 2.513887 0.000000 5.872833 8.383417 7.177606 8.350689 5.965610 7.342025 4.731217 7.587592 3.450852 7.608256 8.385421 2.178328 3.918665 8.409641 9.125018 9.139649 1.096158 3.438821 2.179768 7.360781 9.283901 8.466080 6.104752 5.194835 7.434031 7.658771 4.735541 5.187714 9.324629 7.213513 8.625499 2.504893 5.014158 8.664247 9.866323 9.890051 0.000000 4.993676 7.143230 6.337533 6.936614 5.280239 5.998677 4.735388 6.598479 3.449578 5.960268 7.847888 3.915618 2.176613 6.741140 8.462122 7.973294 3.437879 1.096386 2.179680 7.120575 7.973497 6.479875 6.141646 4.495168 5.421635 6.527493 5.582409 5.089906 7.866705 5.068536 8.494021 5.013205 2.522305 6.586518 9.480722 8.693882 4.346414 0.000000 6.228635 8.621314 7.652948 8.547711 6.352593 7.416453 5.469051 7.988006 3.944077 7.610158 9.049187 3.444451 3.445655 8.361659 9.696091 9.385145 2.181856 2.183748 1.095990 8.166140 9.578265 8.345346 6.885190 5.430001 7.132459 7.774163 5.937802 5.890688 9.452160 6.925806 9.528822 4.348857 4.359587 8.333876 10.595908 10.085228 2.514134 2.514323 0.000000 C17H20N2 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 0 232.19529999999992 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,6,5,4,7,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:39NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s3;s7;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5042079 0.2505729 0.1926812 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= 11935 NPrTT= 60490 LenC2= 10804 LenP2D= 34959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.968250392945 -768.065896344515 -0.097645951570 -768.228141841525 -0.162245497011 -768.230026399192 -0.001884557666 -768.235182805430 -0.005156406239 -768.235407047204 -0.000224241773 -768.235431207679 -0.000024160475 -768.235328896800 0.000102310879 -768.235329040055 -0.000000143255 -768.235329208831 -0.000000168776 -768.235329383698 -0.000000174868 -768.235329398879 -0.000000015180 -768.235329399233 -0.000000000354 -768.235329399287 -0.000000000054 -768.235329399293 -0.000000000006 -768.235329399 15 7.641477813947e+02 -4.517741514347e+03 1.618666820281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 4160749568 MDV= 3807705742 LenX= 3807705742 LenY= 3807652401 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037415. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.13D+02 6.61D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 5.80D+01 1.81D+00. 117 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.35D-01 5.73D-02. 117 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.77D-05 7.59D-04. 68 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.34D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.39D-12 7.58D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 9.94D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.140 8.720 174.963 11.984 -6.397 170.041 356.774 15.374 282.525 37.608 -23.936 362.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2440.100S 2017-06-21T17:34:01.000+02:00 -13.98927 -13.97808 -9.92751 -9.91619 -9.91609 -9.91533 -9.91024 -9.90979 -9.90691 -9.90459 -9.90382 -9.90342 -9.90269 -9.90075 -9.89977 -9.89937 -9.89903 -9.89815 -9.89368 -0.85305 -0.80803 -0.77421 -0.76666 -0.70764 -0.68692 -0.67105 -0.66621 -0.65900 -0.62947 -0.57721 -0.57372 -0.54475 -0.53862 -0.52748 -0.51595 -0.48793 -0.46587 -0.45435 -0.44485 -0.42045 -0.41070 -0.40823 -0.40416 -0.39915 -0.38731 -0.38319 -0.37585 -0.37008 -0.36750 -0.36268 -0.35237 -0.34042 -0.33696 -0.32140 -0.31824 -0.30495 -0.30428 -0.29960 -0.29350 -0.29089 -0.28376 -0.28156 -0.22385 -0.22114 -0.21891 -0.20921 -0.16973 -0.16553 -0.03892 -0.03641 -0.03114 -0.02805 0.06335 0.08784 0.09289 0.09639 0.10063 0.10164 0.10668 0.11639 0.12164 0.12712 0.13000 0.13591 0.13615 0.14055 0.14450 0.14976 0.15096 0.16039 0.16457 0.16860 0.17413 0.17803 0.18607 0.18842 0.19531 0.20086 0.20248 0.20521 0.21958 0.22322 0.22734 0.22947 0.23536 0.25158 0.25642 0.26754 0.27810 0.28301 0.28512 0.29381 0.29717 0.29888 0.31335 0.31586 0.32709 0.33561 0.33988 0.34545 0.34735 0.35094 0.35184 0.36055 0.36447 0.36859 0.37177 0.37494 0.38573 0.39638 0.40218 0.40370 0.41002 0.41216 0.41994 0.42443 0.42727 0.43053 0.43435 0.44755 0.45165 0.45964 0.46801 0.48034 0.49177 0.50163 0.50817 0.51822 0.52916 0.53525 0.55657 0.56974 0.57940 0.58958 0.60283 0.60463 0.62214 0.63003 0.63199 0.63627 0.64995 0.66176 0.69389 0.70416 0.72407 0.73847 0.75546 0.77425 0.80323 0.82147 0.85115 0.86984 0.88807 0.90552 0.91229 0.92021 0.92764 0.93076 0.94166 0.95758 0.96803 0.97902 0.99902 1.01686 1.02683 1.02903 1.04839 1.05708 1.08482 1.10665 1.10997 1.12985 1.13509 1.15038 1.17634 1.17912 1.18568 1.19994 1.21994 1.24373 1.25507 1.29029 1.31036 1.34986 1.37344 1.42562 1.48072 1.49078 1.50601 1.52985 1.63066 22.32356 22.35763 22.51845 22.54795 22.55878 22.56114 22.56513 22.61476 22.62525 22.64706 22.66764 22.67792 22.68346 22.69897 22.71164 22.78258 22.79039 31.50816 31.56806 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 N N 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 H H H -0.161084 -0.288321 -0.150376 -0.495949 -0.327957 -0.429404 -0.494032 0.446103 0.455002 -0.373232 -0.457012 -0.454704 -0.371588 -0.241197 -0.224718 -0.245563 -0.220573 -0.232045 -0.247262 0.215333 0.232567 0.204008 0.193482 0.226244 0.190607 0.208812 0.197794 0.251926 0.269156 0.255045 0.236551 0.231331 0.254299 0.224652 0.224001 0.226922 0.223096 0.222365 0.225723 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 N N C C C C C C C C C C C C C C C C C -0.161084 -0.019165 0.064958 -0.059374 0.091769 -0.029985 -0.044313 0.446103 0.455002 -0.118186 -0.220461 -0.223373 -0.117289 -0.016545 -0.000717 -0.018641 0.002522 -0.009680 -0.021539 0.00000 -1.84686962e-01 2.67307815e-01 1.20807788e-01 2.22139563e+02 8.72031397e+00 1.74963131e+02 1.19836424e+01 -6.39741693e+00 1.70040934e+02 -6.1245 -0.0006 -0.0004 0.0006 1.5121 15.6567 27.9523 36.2303 41.9972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9395 36.1059 41.9298 65.8848 85.4850 99.7032 159.4562 191.9078 223.3109 244.6534 268.5557 309.9394 333.3402 357.8431 386.9294 406.7146 407.4732 438.8275 469.7783 490.6538 531.1266 550.5612 603.1798 616.9198 617.5648 622.9653 685.5734 705.1000 709.0726 739.1378 767.2343 785.4869 808.0048 826.9049 858.4472 860.6825 894.7351 902.2864 917.5784 926.5382 975.0905 981.4420 982.6161 989.4985 990.6872 995.5362 997.5893 1010.0522 1023.0863 1025.8640 1039.1551 1063.7895 1076.6346 1077.8402 1095.0782 1110.4947 1134.3596 1168.9443 1170.0281 1170.9823 1179.0720 1181.1247 1196.5112 1210.0373 1219.4168 1244.0130 1253.8320 1264.9630 1289.2933 1309.9659 1315.8262 1323.7455 1343.6817 1358.8430 1371.0263 1384.3886 1385.6265 1393.6795 1439.2800 1440.3625 1441.4388 1454.5014 1461.8191 1465.8777 1469.4307 1481.3539 1482.4811 1592.5281 1593.3429 1613.2349 1614.5452 2850.0610 2857.5666 2869.9831 2875.5817 2885.3286 3014.4267 3041.2614 3046.9674 3049.0021 3111.5548 3113.6441 3121.0578 3123.0130 3134.3911 3135.7080 3145.7496 3146.7048 3160.2070 3161.7807 3463.8005 4.0173 4.4530 3.8663 3.6362 3.9250 3.4674 3.6183 4.4378 4.3792 2.3885 4.1665 3.0049 2.8372 2.4460 2.3804 2.8438 2.8639 3.0372 2.8956 2.7353 3.3090 2.4217 4.3473 5.7319 5.4251 4.2119 2.0394 2.1357 1.8016 1.6096 1.8586 2.9777 3.5736 2.6906 1.2488 1.2467 2.0618 2.4731 1.4078 1.4870 2.0969 1.3947 1.3938 5.1816 5.6966 1.4855 1.3381 1.9025 2.3054 2.1459 2.3050 1.9830 1.6459 1.7023 1.9724 2.6375 2.8482 1.0636 3.6779 1.0578 1.1104 1.1110 1.3519 2.4390 1.5301 1.3090 1.4634 1.4151 1.2996 1.3313 1.2829 1.2273 1.4244 1.5271 1.8908 1.6591 4.5288 2.4752 1.8156 1.5127 2.0673 1.0801 1.1121 1.1343 1.1232 2.3353 2.1143 6.1372 6.1407 6.2181 6.1301 1.0763 1.0731 1.0704 1.0726 1.0692 1.0852 1.0905 1.0903 1.0889 1.0866 1.0869 1.0862 1.0861 1.0916 1.0913 1.0953 1.0954 1.1013 1.1013 1.0754 0.0018 0.0034 0.0040 0.0093 0.0169 0.0203 0.0542 0.0963 0.1287 0.0842 0.1770 0.1701 0.1857 0.1845 0.2100 0.2772 0.2802 0.3446 0.3765 0.3880 0.5500 0.4325 0.9319 1.2853 1.2190 0.9631 0.5647 0.6256 0.5337 0.5181 0.6446 1.0825 1.3746 1.0839 0.5422 0.5441 0.9725 1.1862 0.6984 0.7521 1.1747 0.7915 0.7929 2.9891 3.2941 0.8674 0.7846 1.1436 1.4217 1.3306 1.4665 1.3222 1.1241 1.1652 1.3936 1.9163 2.1593 0.8563 2.9665 0.8546 0.9095 0.9132 1.1403 2.1040 1.3406 1.1936 1.3554 1.3341 1.2728 1.3460 1.3087 1.2671 1.5152 1.6613 2.0941 1.8734 5.1230 2.8326 2.2160 1.8490 2.5307 1.3463 1.4002 1.4360 1.4289 3.0194 2.7378 9.1705 9.1851 9.5347 9.4150 5.1510 5.1628 5.1944 5.2257 5.2442 5.8102 5.9426 5.9637 5.9643 6.1983 6.2086 6.2341 6.2412 6.3185 6.3223 6.3863 6.3907 6.4803 6.4869 7.6023 0.0903 0.0084 0.0403 0.2895 0.3582 0.1712 2.7253 1.8757 0.1551 2.6107 0.5669 2.1323 3.3827 1.6878 1.7536 0.1761 0.4048 25.9877 28.8883 20.9020 11.1693 28.4879 5.4381 6.5526 9.9565 19.4323 60.7570 23.0656 61.2232 47.7913 61.6384 21.9274 2.5546 0.9067 0.1606 0.0249 4.5727 8.2822 1.8710 5.0020 6.6589 0.4410 0.3600 0.0707 0.1325 4.3196 1.4870 6.0205 17.9103 8.8472 13.1635 24.6104 7.9234 5.0176 1.9220 40.8754 23.6960 0.7522 37.7015 0.3722 1.9674 0.8004 0.5696 2.8225 4.4835 7.4041 4.5428 2.9697 10.9590 15.9177 7.9503 27.9291 3.9323 3.0967 2.1529 1.4925 4.2529 4.4746 5.0256 2.5598 14.5766 1.2338 4.7468 13.3799 3.0323 14.2988 16.9297 0.6717 1.5080 4.8895 9.8725 33.3874 58.6260 39.7167 47.9361 214.9032 10.0700 42.3420 55.3192 17.7288 7.8433 6.9472 0.0681 0.0781 18.6755 22.3585 31.4054 41.1604 28.9039 24.3813 1.3146 7 7 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 1 1 1 0.00 0.06 -0.02 -0.04 0.02 0.06 -0.01 0.03 0.01 -0.01 0.00 0.05 -0.03 0.07 -0.01 -0.03 0.04 0.03 0.00 0.08 -0.04 0.02 0.01 -0.01 -0.02 0.03 -0.01 0.08 -0.02 -0.04 0.01 0.02 0.01 -0.07 -0.20 0.01 0.01 0.19 -0.01 0.12 -0.05 -0.06 0.05 -0.01 -0.01 0.11 -0.05 -0.04 -0.10 -0.26 0.03 -0.01 0.13 0.01 -0.07 -0.10 0.03 -0.04 0.06 0.02 -0.02 -0.02 0.08 0.02 -0.02 0.04 -0.06 0.09 0.00 -0.02 0.09 -0.04 0.00 0.02 0.02 -0.06 0.06 0.03 0.04 0.11 -0.03 -0.01 0.08 -0.09 -0.05 0.00 0.09 0.09 -0.03 -0.05 -0.03 0.04 0.03 -0.09 -0.33 0.01 0.05 0.35 -0.04 0.17 -0.08 -0.08 0.04 -0.01 0.00 0.14 -0.07 -0.06 -0.14 -0.44 0.05 0.01 0.26 0.00 -0.09 -0.14 0.05 0.00 0.06 -0.06 -0.03 0.04 -0.01 -0.01 0.04 -0.02 -0.01 0.03 0.00 -0.02 0.07 -0.05 -0.02 0.06 -0.03 0.00 0.09 -0.09 0.03 0.02 0.01 -0.03 0.02 -0.04 0.10 0.03 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