Gaussian 09 GINC-KIMIK2029 CBGUSER 000230799 EM64L-G09RevD.01 14-Dec-2017 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 264.1940999999998 0 1 AuxInfo=1/0/N:21,18,14,15,19,16,10,12,20,9,17,11,5,6,7,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:35OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s5;s8;s7;s1s2s6;s10;s12s14;s11;s4s11;s1;s16;s4s19;s18;s9;s10;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28968.inp" -scrdir="/scratch/" chk=000230799.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 000230799 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 12 12 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 14 14 15 16 16 17 18 18 18 19 19 20 21 21 21 13 18 13 7 8 17 20 6 7 10 9 13 12 9 11 22 14 23 16 17 15 24 15 25 26 19 27 28 21 29 30 20 31 32 33 34 35 1.3749 1.4665 1.2096 1.3881 1.335 1.3553 1.3595 1.4341 1.4281 1.4291 1.3753 1.4944 1.4348 1.4392 1.4781 1.0935 1.372 1.0965 1.4047 1.4123 1.3704 1.0916 1.427 1.0902 1.0903 1.3965 1.093 1.0973 1.5131 1.1057 1.1046 1.4042 1.0878 1.0965 1.0968 1.1005 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 17 6 6 7 5 5 9 3 3 5 3 3 9 6 6 8 5 5 14 8 8 16 7 7 15 1 1 2 10 10 15 12 12 14 11 11 19 4 4 11 1 1 1 21 21 29 16 16 20 4 4 19 18 18 18 33 33 34 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 18 8 20 7 10 10 9 13 13 5 12 12 9 11 11 8 22 22 14 23 23 16 17 17 15 24 24 2 6 6 15 25 25 14 26 26 19 27 27 11 28 28 21 29 30 29 30 30 20 31 31 19 32 32 33 34 35 34 35 35 117.8583 118.8958 118.2569 117.0009 124.5036 118.4951 120.1237 120.2168 119.659 122.4278 117.6381 119.9341 122.2603 117.8115 119.9278 119.2898 121.0252 119.6848 120.4782 118.746 120.7717 120.8583 120.7973 118.3402 119.7463 118.1333 122.1203 121.6721 109.3634 128.9626 120.8138 120.5842 118.6018 120.5302 120.7897 118.6801 119.281 119.9726 120.7453 122.6458 115.9429 121.409 109.7001 100.5047 108.5637 113.4025 112.8271 111.0519 118.8384 120.6496 120.5115 122.6288 115.9157 121.4552 111.4578 111.3075 111.6187 107.4007 107.692 107.1355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 8 8 7 7 20 20 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 13 13 5 5 9 9 3 3 5 5 3 3 11 11 3 3 9 9 5 5 23 23 8 8 17 17 8 8 16 16 7 7 24 24 10 10 25 25 11 11 27 27 1 1 1 29 29 29 30 30 30 16 16 31 31 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 13 13 18 18 18 7 7 8 8 17 17 20 20 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 2 6 21 29 30 5 12 9 11 11 28 19 32 9 13 9 13 3 12 3 12 14 23 14 23 8 22 8 22 1 2 1 2 15 24 15 24 6 22 6 22 16 17 16 17 15 25 15 25 19 27 19 27 4 28 4 28 14 26 14 26 12 26 12 26 20 31 20 31 33 34 35 33 34 35 33 34 35 4 32 4 32 1.3849 -179.0676 78.5743 -161.7254 -45.1317 0.3413 -179.6624 -0.3425 179.8777 -0.37 179.0881 -0.3512 179.8426 0.3179 -179.9428 -179.4664 0.2729 -0.325 179.6789 179.4728 -0.5234 -179.7659 0.9611 0.4527 -178.8203 -0.3264 179.492 179.9329 -0.2487 159.9009 -20.5943 -20.3586 159.1461 -179.7774 0.312 0.219 -179.6916 0.3446 -179.4763 -179.8801 0.299 39.1697 -140.0677 -140.6155 40.1471 -0.0756 -179.9365 179.1826 -0.6784 179.756 -0.6242 -0.9883 178.6315 -179.7023 0.8687 1.0415 -178.3875 0.1671 -179.9256 -179.926 -0.0187 -0.2435 179.8473 179.6202 -0.2891 0.3247 -179.927 -179.292 0.4562 170.523 -69.5956 50.0579 59.0557 178.9371 -61.4094 -68.3059 51.5756 171.2291 0.3703 -179.834 -179.3783 0.4174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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= 11935 NPrTT= 61908 LenC2= 10328 LenP2D= 33159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00171 0.00256 0.00808 0.01618 0.01648 0.01674 0.01698 0.01717 0.01793 0.01906 0.01932 0.01942 0.01957 0.02018 0.02060 0.02069 0.02074 0.02085 0.02097 0.02099 0.02126 0.02154 0.02197 0.02233 0.02270 0.02361 0.05224 0.05624 0.05754 0.05791 0.06327 0.11673 0.13820 0.15056 0.15297 0.15854 0.15985 0.16001 0.16002 0.16006 0.16010 0.16025 0.16054 0.16179 0.16422 0.21620 0.22019 0.22108 0.22579 0.23151 0.23375 0.23680 0.24607 0.24685 0.24798 0.25003 0.25287 0.28135 0.28525 0.30997 0.32433 0.33115 0.33158 0.33593 0.33715 0.33960 0.34017 0.34080 0.34092 0.34447 0.34530 0.34627 0.34775 0.34790 0.34834 0.35132 0.35912 0.37154 0.37946 0.38564 0.39037 0.40041 0.40542 0.41610 0.43151 0.44399 0.44470 0.45726 0.48557 0.48810 0.49585 0.50381 0.51313 0.52567 0.54192 0.55789 0.58616 0.90845 RFO step: Lambda=-1.26016756D-09. 1 2 0.00101769 0.00000077 0.00000050 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.64083 2.82796 2.37569 2.61249 2.56156 2.57879 2.58087 2.73729 2.75111 2.70899 2.64725 2.83935 2.70797 2.70958 2.81823 2.06018 2.64243 2.06274 2.68746 2.68903 2.63588 2.06744 2.70290 2.07037 2.06995 2.65986 2.06667 2.07014 2.89314 2.08165 2.08596 2.67457 2.06850 2.07097 2.08967 2.08385 2.08540 2.03377 2.07832 2.04986 2.02781 2.18904 2.06634 2.07836 2.12933 2.07548 2.15339 2.04080 2.08899 2.11762 2.03738 2.12818 2.11086 2.06414 2.10818 2.10224 2.07298 2.10796 2.09270 2.14746 2.04303 2.10309 2.04742 2.13268 2.13173 1.94532 2.20612 2.11282 2.08512 2.08524 2.09290 2.09918 2.09111 2.08732 2.06406 2.13181 2.16613 1.99852 2.11853 1.93170 1.80473 1.89273 1.95795 1.94486 1.92614 2.07397 2.11234 2.09687 2.14606 2.02228 2.11485 1.91156 1.93595 1.93725 1.88716 1.88813 1.90247 0.02983 -3.11694 1.50983 -2.67341 -0.62856 -0.00186 3.13887 0.00162 3.14109 0.00098 -3.13675 0.00227 -3.13986 -0.00088 -3.13653 -3.13944 0.00810 0.00147 -3.13923 3.14026 -0.00045 3.13837 -0.00715 -0.00013 3.13754 0.00073 -3.13820 3.13657 -0.00237 -3.07689 0.05926 0.07064 -3.07640 -3.14010 0.00047 0.00066 3.14123 -0.00111 3.13776 -3.14047 -0.00160 -0.04291 3.09642 3.09655 -0.04731 0.00051 -3.14146 -3.13708 0.00413 -3.14078 0.00179 0.00295 -3.13767 3.14024 -0.00548 -0.00356 3.13391 -0.00029 3.14102 -3.14081 0.00051 -0.00030 3.14157 -3.14151 0.00036 -0.00004 3.14092 3.14054 -0.00169 3.05804 -1.14346 0.97434 1.05218 3.13387 -1.03151 -1.11745 0.96424 3.08204 -0.00274 3.13942 3.13948 -0.00155 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00015 0.00004 0.00018 0.00013 0.00027 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00005 0.00007 0.00016 0.00014 0.00015 0.00017 0.00015 0.00017 0.00017 0.00015 0.00017 0.00010 0.00008 0.00008 0.00006 2.64084 2.82796 2.37569 2.61251 2.56156 2.57878 2.58088 2.73729 2.75110 2.70898 2.64725 2.83933 2.70797 2.70958 2.81823 2.06018 2.64243 2.06274 2.68745 2.68903 2.63589 2.06744 2.70289 2.07037 2.06995 2.65987 2.06667 2.07014 2.89314 2.08165 2.08596 2.67456 2.06850 2.07097 2.08967 2.08385 2.08539 2.03377 2.07831 2.04986 2.02782 2.18903 2.06634 2.07836 2.12933 2.07548 2.15339 2.04080 2.08899 2.11763 2.03739 2.12817 2.11086 2.06414 2.10817 2.10224 2.07299 2.10795 2.09271 2.14744 2.04303 2.10309 2.04743 2.13267 2.13173 1.94532 2.20612 2.11282 2.08511 2.08525 2.09290 2.09917 2.09112 2.08731 2.06407 2.13180 2.16613 1.99853 2.11852 1.93172 1.80471 1.89274 1.95794 1.94485 1.92615 2.07397 2.11234 2.09687 2.14606 2.02227 2.11485 1.91154 1.93594 1.93727 1.88716 1.88813 1.90248 0.02982 -3.11693 1.50983 -2.67343 -0.62857 -0.00187 3.13890 0.00152 3.14112 0.00095 -3.13691 0.00218 -3.13992 -0.00093 -3.13664 -3.13945 0.00802 0.00156 -3.13919 3.14031 -0.00044 3.13833 -0.00717 -0.00013 3.13755 0.00068 -3.13837 3.13657 -0.00248 -3.07693 0.05923 0.07053 -3.07649 -3.14014 0.00044 0.00066 3.14124 -0.00097 3.13802 -3.14047 -0.00147 -0.04136 3.09806 3.09823 -0.04554 0.00051 -3.14147 -3.13710 0.00411 -3.14080 0.00172 0.00284 -3.13782 3.14028 -0.00529 -0.00343 3.13418 -0.00030 3.14103 -3.14083 0.00049 -0.00029 3.14157 -3.14150 0.00036 -0.00004 3.14094 3.14058 -0.00162 3.05819 -1.14332 0.97450 1.05235 3.13402 -1.03135 -1.11728 0.96439 3.08221 -0.00264 3.13950 3.13956 -0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.007522 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.446040e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 14 14 15 16 16 17 18 18 18 19 19 20 21 21 21 13 18 13 7 8 17 20 6 7 10 9 13 12 9 11 22 14 23 16 17 15 24 15 25 26 19 27 28 21 29 30 20 31 32 33 34 35 1.3975 1.4965 1.2572 1.3825 1.3555 1.3646 1.3657 1.4485 1.4558 1.4335 1.4009 1.5025 1.433 1.4338 1.4913 1.0902 1.3983 1.0916 1.4221 1.423 1.3948 1.094 1.4303 1.0956 1.0954 1.4075 1.0936 1.0955 1.531 1.1016 1.1038 1.4153 1.0946 1.0959 1.1058 1.1027 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 17 6 6 7 5 5 9 3 3 5 3 3 9 6 6 8 5 5 14 8 8 16 7 7 15 1 1 2 10 10 15 12 12 14 11 11 19 4 4 11 1 1 1 21 21 29 16 16 20 4 4 19 18 18 18 33 33 34 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 18 8 20 7 10 10 9 13 13 5 12 12 9 11 11 8 22 22 14 23 23 16 17 17 15 24 24 2 6 6 15 25 25 14 26 26 19 27 27 11 28 28 21 29 30 29 30 30 20 31 31 19 32 32 33 34 35 34 35 35 116.5266 119.0787 117.4483 116.185 125.4225 118.3923 119.0814 122.0014 118.9163 123.3804 116.9294 119.6902 121.3308 116.7334 121.9357 120.9436 118.2663 120.7899 120.4492 118.773 120.7774 119.9027 123.0402 117.0569 120.4981 117.3083 122.1936 122.1394 111.4588 126.4011 121.0558 119.4686 119.4757 119.9144 120.274 119.8117 119.5945 118.2619 122.1435 124.1099 114.5067 121.383 110.6785 103.4034 108.4457 112.1823 111.4321 110.3595 118.8296 121.0284 120.142 122.9603 115.8679 121.1718 109.5244 110.9216 110.9964 108.1265 108.1818 109.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 8 8 7 7 20 20 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 13 13 5 5 9 9 3 3 5 5 3 3 11 11 3 3 9 9 5 5 23 23 8 8 17 17 8 8 16 16 7 7 24 24 10 10 25 25 11 11 27 27 1 1 1 29 29 29 30 30 30 16 16 31 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 13 13 18 18 18 7 7 8 8 17 17 20 20 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 2 6 21 29 30 5 12 9 11 11 28 19 32 9 13 9 13 3 12 3 12 14 23 14 23 8 22 8 22 1 2 1 2 15 24 15 24 6 22 6 22 16 17 16 17 15 25 15 25 19 27 19 27 4 28 4 28 14 26 14 26 12 26 12 26 20 31 20 31 33 34 35 33 34 35 33 34 35 4 32 4 1.7092 -178.5875 86.507 -153.1753 -36.0136 -0.1065 179.8438 0.093 179.9714 0.0561 -179.7223 0.13 -179.9007 -0.0502 -179.7097 -179.8766 0.4638 0.0843 -179.8647 179.9235 -0.0255 179.8153 -0.4095 -0.0076 179.7676 0.0418 -179.8057 179.712 -0.1355 -176.2926 3.3952 4.0473 -176.2649 -179.9143 0.0269 0.0379 179.9791 -0.0635 179.7802 -179.9355 -0.0919 -2.4585 177.4117 177.4192 -2.7107 0.0292 -179.9927 -179.7415 0.2366 -179.9534 0.1025 0.1688 -179.7752 179.9225 -0.3137 -0.2039 179.5599 -0.0168 179.9675 -179.9551 0.0291 -0.0171 179.9986 -179.9952 0.0205 -0.0023 179.9615 179.9395 -0.0967 175.2127 -65.5153 55.8257 60.2856 179.5577 -59.1014 -64.0251 55.247 176.5879 -0.1568 179.8755 179.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:21,18,14,15,19,16,10,12,20,9,17,11,5,6,7,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:35OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s5;s8;s7;s1s2s6;s10;s12s14;s11;s4s11;s1;s16;s4s19;s18;s9;s10;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258305 0.000000 4.936139 5.175424 0.000000 6.153222 7.833865 4.766532 0.000000 3.657455 3.016569 2.468273 6.480730 0.000000 2.342239 2.443375 2.825569 5.712145 1.434098 0.000000 4.758338 4.424017 1.388071 6.029392 1.428144 2.440477 0.000000 4.094963 4.849344 1.335002 3.771347 2.799240 2.428951 2.345177 0.000000 2.669364 3.610005 2.429979 4.358279 2.434742 1.375346 2.773973 1.439243 0.000000 4.302756 2.903826 3.746963 7.899034 1.429056 2.533899 2.455435 4.225123 3.769784 0.000000 4.994367 6.123498 2.410019 2.428271 4.277293 3.777910 3.691667 1.478069 2.525621 5.702576 0.000000 6.069245 5.404933 2.415180 7.150023 2.478551 3.764221 1.434788 3.638148 4.208543 2.825941 4.822936 0.000000 1.374863 1.209649 4.319842 6.638334 2.539134 1.494442 3.822084 3.803808 2.481751 2.997874 5.007039 5.016650 0.000000 5.663894 4.209126 4.194451 8.728745 2.431746 3.770567 2.807237 5.006536 4.864986 1.371967 6.440244 2.429220 4.369335 0.000000 6.430160 5.312745 3.669338 8.397597 2.827784 4.259671 2.426467 4.769891 5.045101 2.434001 6.068051 1.370398 5.222653 1.426994 0.000000 6.264165 7.207397 2.932728 2.811909 5.137916 4.867456 4.286692 2.507506 3.720391 6.513607 1.404663 5.152082 6.163101 7.065911 6.475382 0.000000 4.975007 6.545297 3.610835 1.355275 5.148700 4.375314 4.786467 2.513354 3.039099 6.560312 1.412319 5.987190 5.351261 7.425886 7.178487 2.418925 0.000000 1.466518 2.708625 6.396064 7.290645 4.932191 3.722336 6.139665 5.551777 4.123247 5.310502 6.376496 7.391570 2.434187 6.667134 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1.17437 0.81398 0.75596 0.53565 0.95352 0.91421 0.75526 0.07157 0.12894 0.22453 1.17450 0.81370 0.79942 0.23798 0.89699 0.84021 0.75703 0.10194 0.06808 0.14630 1.17438 0.81406 0.75463 0.53877 0.93778 0.93134 0.75035 0.12440 -0.00077 0.23406 1.17439 0.81410 0.75682 0.53281 0.92418 0.94422 0.75083 -0.05473 0.13940 0.23640 1.17439 0.81398 0.75902 0.53203 0.92037 0.90136 0.79237 0.01014 0.19237 0.21423 1.17439 0.81400 0.76103 0.55259 0.89579 0.88252 0.81629 0.18510 0.19384 0.20834 1.17442 0.81419 0.75332 0.59247 0.85279 0.78218 0.95103 0.10859 0.10572 0.11832 1.17437 0.81411 0.75714 0.49918 0.93464 0.88727 0.80570 0.06897 0.05066 0.19353 1.17443 0.81417 0.76905 0.50122 0.92643 0.87400 0.78402 0.14268 0.17474 0.18802 1.17419 0.81439 0.72774 0.67061 0.91324 0.93874 0.88450 0.18737 0.23279 0.14181 0.50939 0.20371 0.50733 0.20210 0.51323 0.21885 0.51786 0.24604 0.51785 0.24475 0.51251 0.21651 0.51673 0.22231 0.51473 0.26306 0.51105 0.25960 0.51652 0.24794 0.51604 0.23929 0.51037 0.26286 0.50912 0.23556 0.50992 0.25765 1.5129 -0.2522 0.7061 1.6885 -114.4819 -107.1862 -124.9809 9.7864 -10.9319 0.9070 1.0678 8.3634 -9.4312 9.7864 -10.9319 0.9070 -83.8418 -22.8883 35.8266 69.6376 -29.0867 29.1603 -9.3146 4.2923 12.2315 -6.0993 -5578.5423 -3062.0393 -308.7360 147.7899 -198.1008 168.9568 97.9065 25.5692 40.4374 -1484.6252 -1127.6020 -659.3832 20.8782 -42.1860 61.2621 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 0 264.1940999999998 AuxInfo=1/0/N:21,18,14,15,19,16,10,12,20,9,17,11,5,6,7,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:35OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s5;s8;s7;s1s2s6;s10;s12s14;s11;s4s11;s1;s16;s4s19;s18;s9;s10;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324345 0.000000 5.005058 5.233397 0.000000 6.145073 7.916698 4.887337 0.000000 3.758347 3.024669 2.499067 6.602720 0.000000 2.397244 2.465745 2.859339 5.791034 1.448510 0.000000 4.853551 4.465379 1.382472 6.147302 1.455824 2.465499 0.000000 4.125272 4.922608 1.355519 3.830501 2.842425 2.466576 2.360126 0.000000 2.693627 3.683039 2.431999 4.390400 2.456252 1.400867 2.773035 1.433847 0.000000 4.450301 2.909119 3.772762 8.033269 1.433536 2.561305 2.481772 4.271388 3.806190 0.000000 5.032178 6.233023 2.424929 2.462716 4.333327 3.840321 3.705816 1.491344 2.557786 5.760548 0.000000 6.180645 5.439671 2.399821 7.281569 2.497906 3.787142 1.432998 3.646955 4.205561 2.847305 4.820927 0.000000 1.397470 1.257158 4.360586 6.663865 2.581180 1.502520 3.872369 3.831854 2.501100 3.077477 5.057837 5.075438 0.000000 5.840753 4.244001 4.216188 8.886881 2.458048 3.818761 2.835419 5.056735 4.910188 1.398314 6.492082 2.445671 4.474473 0.000000 6.590695 5.355492 3.685483 8.562223 2.862672 4.307857 2.455184 4.812889 5.078928 2.462640 6.102722 1.394850 5.317028 1.430313 0.000000 6.418018 7.441040 2.810664 2.838425 5.170387 4.988391 4.191877 2.522152 3.840842 6.534872 1.422141 4.971501 6.323548 7.019875 6.350681 0.000000 4.926660 6.584812 3.748421 1.364635 5.265831 4.426679 4.917490 2.561845 3.026277 6.691585 1.422971 6.141686 5.337476 7.593215 7.363246 2.426595 0.000000 1.496494 2.748574 6.489083 7.317202 5.032752 3.785840 6.247977 5.616948 4.186988 5.451981 6.459409 7.514952 2.461792 6.843979 7.769383 7.862810 6.197664 0.000000 7.418358 8.670817 4.217968 2.443697 6.548939 6.253029 5.599336 3.810215 5.002512 7.928776 2.445564 6.339923 7.502846 8.426418 7.727728 1.407540 2.764882 8.798182 0.000000 7.259636 8.836609 5.045377 1.365739 7.125532 6.548874 6.405057 4.283675 5.182565 8.551394 2.792352 7.342362 7.606400 9.230525 8.698600 2.430127 2.333590 8.517786 1.415319 0.000000 2.490278 3.342191 7.137219 7.863346 5.678241 4.504841 6.884688 6.282235 4.899158 6.023108 7.085454 8.115067 3.237131 7.376680 8.328218 8.460742 6.797917 1.530983 9.364343 9.059053 0.000000 2.265681 3.923418 3.414520 4.009673 3.438926 2.144170 3.863140 2.201094 1.090201 4.696314 2.800188 5.295464 2.667399 5.892291 6.149432 4.210588 2.715317 3.660801 5.155678 5.033107 4.374215 0.000000 4.130587 2.160156 4.667655 8.559306 2.180116 2.807434 3.469179 4.944414 4.191376 1.091555 6.426894 3.938853 2.744317 2.169985 3.455520 7.342304 7.196900 4.876265 8.710206 9.209082 5.407101 4.906071 0.000000 7.018174 6.470830 2.574242 7.234720 3.472418 4.630310 2.165392 3.927950 4.788993 3.940838 4.832806 1.094042 6.009277 3.454197 2.183714 4.663991 6.232071 8.409177 5.945087 7.091264 9.009486 5.855199 5.032353 0.000000 6.526868 4.653817 5.311408 9.961750 3.448233 4.714481 3.930975 6.134068 5.899955 2.159376 7.579650 3.432207 5.133087 1.095592 2.188208 8.113450 8.656745 7.368214 9.519505 10.324334 7.846813 6.836776 2.495892 4.357964 0.000000 7.678415 6.356005 4.563279 9.446148 3.957914 5.403185 3.450737 5.776821 6.143805 3.447442 6.985598 2.164708 6.389823 2.191673 1.095371 7.075976 8.297688 8.833429 8.410892 9.475275 9.370609 7.221607 4.351968 2.530030 2.513970 0.000000 6.815413 7.510944 2.428350 3.931770 4.923876 5.055214 3.724262 2.703618 4.133321 6.183542 2.165966 4.231683 6.497034 6.464478 5.626279 1.093637 3.415993 8.299380 2.194355 3.439485 8.898908 4.736723 7.094774 3.758321 7.540401 6.246567 0.000000 4.083189 5.970273 4.156490 2.074240 5.159794 4.075886 5.119830 2.824192 2.729931 6.533605 2.201919 6.462122 4.714630 7.588562 7.564874 3.437855 1.095474 5.247914 3.858940 3.297602 5.862790 2.056079 6.881690 6.724202 8.606849 8.567578 4.346259 0.000000 2.053579 3.732462 6.936749 7.096239 5.756774 4.423157 6.863252 5.930255 4.551677 6.309283 6.572551 8.186962 3.278437 7.701814 8.549125 7.992508 6.100708 1.101562 8.799587 8.366140 2.197913 3.828943 5.804107 9.020593 8.275506 9.625440 8.542240 5.073171 0.000000 2.122097 2.412923 6.838050 8.156121 5.078531 4.028199 6.405034 6.122584 4.703366 5.237542 7.108487 7.562435 2.577225 6.585455 7.641581 8.481669 6.983036 1.103842 9.499143 9.313278 2.190295 4.364282 4.509459 8.523376 6.979287 8.665731 8.822687 6.084349 1.810522 0.000000 8.464868 9.614148 4.880650 3.422269 7.318499 7.168185 6.232896 4.702610 5.979830 8.649531 3.446688 6.777596 8.477050 9.009791 8.171306 2.183498 3.858834 9.862992 1.094601 2.181086 10.418386 6.209293 9.497149 6.221624 10.089903 8.743350 2.553655 4.952121 9.884328 10.543149 0.000000 8.208771 9.874099 6.123362 2.091005 8.220963 7.620747 7.489631 5.378815 6.243225 9.647225 3.887642 8.391523 8.634433 10.318803 9.758347 3.434343 3.307959 9.405755 2.193133 1.095911 9.916935 6.021533 10.298963 8.087182 11.413296 10.508617 4.367662 4.160106 9.179960 10.235495 2.532234 0.000000 3.443067 4.143376 8.224241 8.760330 6.700482 5.551484 7.947090 7.356648 5.962376 6.944217 8.124042 9.157421 4.210505 8.282949 9.305828 9.512038 7.754381 2.167562 10.375367 9.998202 1.105807 5.390211 6.233669 10.073636 8.670730 10.333033 9.978434 6.773586 2.537467 2.551838 11.440013 10.815575 0.000000 2.800716 2.891614 6.963479 8.288760 5.288577 4.317150 6.547094 6.280432 4.941498 5.449972 7.235562 7.668025 3.062299 6.738670 7.752508 8.552467 7.145874 2.183033 9.555662 9.397108 1.102726 4.637473 4.778995 8.602726 7.129354 8.753700 8.870751 6.312100 3.111485 2.515979 10.571712 10.307438 1.788173 0.000000 2.725332 4.031269 7.015065 7.219082 5.900307 4.647184 6.950665 6.050290 4.756649 6.447211 6.669987 8.238566 3.639162 7.792420 8.604175 8.026089 6.253460 2.184595 8.822150 8.426521 1.103545 4.101940 5.981285 9.048520 8.364247 9.660230 8.547493 5.315551 2.551263 3.107796 9.875247 9.229888 1.789462 1.796201 0.000000 0.3598205 0.2197444 0.1383950 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= 230 231 231 231 231 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 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= 11935 NPrTT= 61908 LenC2= 10272 LenP2D= 32909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.679010952984 -914.678887679025 0.000123273960 -914.842215622040 -0.163327943015 -914.446933721411 0.395281900629 -914.941146949949 -0.494213228538 -914.968534725209 -0.027387775261 -914.970910645051 -0.002375919841 -914.971041999494 -0.000131354443 -914.971057909951 -0.000015910457 -914.971061468800 -0.000003558849 -914.971153970780 -0.000092501980 -914.971154094385 -0.000000123605 -914.971154164647 -0.000000070262 -914.971154348491 -0.000000183843 -914.971154360410 -0.000000011919 -914.971154361414 -0.000000001004 -914.971154361475 -0.000000000062 -914.971154361496 -0.000000000021 -914.971154361475 0.000000000021 -914.971154361 19 9.113573866658e+02 -5.161903072760e+03 1.820364818158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95229918e-01 -9.92095290e-02 2.77783148e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018264106 0.005013854 -0.005325629 0.064676181 -0.018571320 0.022463432 0.000552504 -0.016882324 -0.000343171 -0.003590943 0.009604559 -0.005717525 0.007394643 0.000206887 0.002316841 0.018517207 -0.002435457 0.000946225 -0.013932539 -0.007475631 -0.001157695 0.003255046 0.012774392 0.001967777 -0.020223543 0.004147928 -0.003474014 0.007433772 0.020452244 0.002063896 0.008949027 0.000001935 -0.001822538 -0.017998173 0.009072112 -0.000013130 -0.054119493 0.010248626 -0.015353764 0.003005341 -0.017473502 -0.002261619 0.016343779 -0.010648010 -0.000201890 0.000453389 -0.009322337 0.003546244 -0.000285705 0.003245801 0.001269528 -0.006076749 0.008093420 0.005029388 -0.007328667 -0.002483029 0.002017592 -0.004458952 0.004875272 -0.001880243 0.008960838 -0.001716555 -0.006894549 0.001692082 -0.001731246 0.000426185 -0.002352242 -0.002568283 -0.000109970 -0.002060114 0.000368930 -0.000136459 0.003676170 -0.000316869 0.000141272 -0.000508360 -0.003743615 -0.000485540 0.002003648 -0.000573111 -0.000172332 -0.000255646 -0.000821465 -0.000025501 0.007261069 0.002806323 0.000721257 0.001677017 0.002243912 -0.000665271 -0.003973807 -0.001635844 0.001943905 0.000303074 -0.000157492 0.000352601 0.002374693 0.005199165 0.001153018 0.001192880 -0.001326498 0.001837789 -0.004293322 0.001527224 -0.002156112 0.064676181 0.011020474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.982784490241 -914.982835996124 -0.000051505883 -914.982836350724 -0.000000354599 -914.982925177656 -0.000088826932 -914.982924330201 0.000000847454 -914.982925503757 -0.000001173556 -914.982925539281 -0.000000035524 -914.982925573050 -0.000000033770 -914.982925573973 -0.000000000923 -914.982925574108 -0.000000000135 -914.982925574121 -0.000000000013 -914.982925574121 0.000000000000 -914.982925574 12 9.105336016333e+02 -5.128449391227e+03 1.804163270643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815071 -18.772767 -14.011999 -14.003485 -10.044682 -9.965260 -9.965168 -9.955991 -9.953106 -9.942719 -9.941002 -9.940636 -9.933321 -9.931422 -9.922790 -9.921441 -9.921099 -9.920363 -9.916402 -9.913205 -9.900783 -1.018013 -0.940153 -0.884549 -0.867882 -0.786830 -0.762884 -0.743105 -0.713368 -0.708134 -0.682951 -0.681345 -0.629263 -0.600159 -0.594648 -0.568027 -0.562878 -0.555821 -0.513198 -0.489331 -0.479679 -0.477555 -0.466824 -0.438746 -0.432718 -0.423949 -0.420669 -0.413643 -0.407046 -0.402358 -0.392566 -0.388696 -0.383621 -0.375574 -0.367750 -0.358730 -0.355597 -0.351929 -0.334944 -0.331077 -0.324973 -0.321825 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0.720771 0.740637 0.760684 0.774813 0.808003 0.811507 0.824715 0.838844 0.864095 0.879798 0.896931 0.897229 0.912755 0.929812 0.936113 0.952511 0.961166 0.986905 0.996809 0.998015 1.016214 1.030896 1.036339 1.063787 1.071993 1.082150 1.107480 1.112563 1.136805 1.150094 1.160802 1.189302 1.215056 1.221241 1.246669 1.259220 1.280169 1.291100 1.372956 1.390125 1.441900 1.464758 1.490809 1.535655 1.694999 1.765664 22.252148 22.416633 22.468001 22.482911 22.501259 22.557761 22.565624 22.579812 22.605603 22.608984 22.625145 22.675869 22.676373 22.703551 22.746951 22.758529 22.778123 31.519774 31.562063 41.505454 41.552677 29.115698 29.116770 22.044867 22.046457 15.955727 15.953542 15.959651 15.953333 15.953016 15.954010 15.955695 15.953147 15.953329 15.951676 15.954044 15.955549 15.954876 15.955413 15.953886 15.953752 15.956813 2.479575 2.809710 1.800440 1.838431 1.574477 1.658780 1.688084 1.644767 1.558720 1.676138 1.710178 1.683690 1.628530 1.536232 1.599112 1.515903 1.607001 1.563021 1.487404 1.384202 1.379008 1.284902 1.487742 1.382418 1.630404 1.393925 1.390689 1.662863 1.435850 1.429115 1.151936 1.467638 1.390013 1.297779 1.142333 1.342432 1.302217 1.408554 1.480241 1.444146 1.097838 1.483169 1.837623 1.351842 1.258303 2.295624 1.201099 2.399045 1.248238 1.967417 1.342490 1.884264 1.728999 1.511020 1.618014 1.688240 1.549546 1.935004 1.784589 2.230866 1.276109 1.840757 1.201398 1.163827 1.301299 1.370698 1.330439 1.310612 1.988715 1.402334 1.530742 1.410904 0.946798 1.257300 1.232612 1.498217 1.613626 1.559063 1.820305 1.332106 1.434153 1.608102 1.314423 1.662237 1.226988 1.412871 1.327851 1.345797 1.165298 1.231537 1.495188 1.505320 1.406075 1.366856 1.262051 1.649699 1.366458 1.629041 1.682008 1.710808 1.569627 1.474799 2.042529 1.675795 1.937617 1.350550 2.351656 1.853881 1.715438 1.883210 1.656785 1.489219 1.566415 1.833394 2.215596 1.574142 1.708186 1.907669 2.342054 2.034080 2.330283 2.190552 2.513905 1.675595 2.183940 2.174595 1.703710 1.928761 2.298321 1.548472 2.251824 2.107542 1.768473 2.445538 2.602341 1.619817 2.330404 2.356595 2.703493 2.101012 2.777770 2.577734 2.726124 2.085955 2.761452 2.487134 2.849913 2.072504 2.253936 2.401011 2.646492 2.219793 2.252496 2.350769 2.641597 2.539442 2.435143 2.640506 2.767580 2.917698 2.688637 2.759743 2.714754 2.777307 2.705347 2.882677 2.781144 2.887039 2.870183 2.761942 2.843851 2.902902 2.774666 2.873488 2.636501 2.565437 2.797534 2.917590 2.708040 2.819609 2.605945 3.029435 2.809749 2.955480 2.851830 3.015612 2.882770 2.786741 3.102278 3.208403 3.092009 3.029170 3.619721 3.843945 4.968104 5.308075 57.412944 57.407159 57.407566 57.407163 57.412343 57.402097 57.398254 57.402887 57.389702 57.400383 57.402622 57.400729 57.400522 57.399379 57.387634 57.388827 57.382652 80.068560 80.067905 105.848544 105.839491 9.105336016333D+02 PT6377.700S 2017-12-14T15:46:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 -0.271960 -0.223475 -0.021693 0.007300 0.269677 0.185318 -0.123051 0.027336 -0.411311 -0.355851 0.329093 -0.328000 0.163849 -0.259024 -0.218417 -0.310254 -0.483895 -0.253041 -0.185589 -0.348763 -0.685375 0.286900 0.290569 0.267918 0.236106 0.237398 0.270978 0.260961 0.222207 0.229356 0.235543 0.244666 0.226775 0.255321 0.232430 0.00000 -9.96526 -9.96517 -9.95599 -9.95311 -9.94272 -9.94100 -9.94064 -9.93332 -9.93142 -9.92279 -9.92144 -9.92110 -9.92036 -9.91640 -9.91320 -9.90078 -1.01801 -0.94015 -0.88455 -0.86788 -0.78683 -0.76288 -0.74311 -0.71337 -0.70813 -0.68295 -0.68135 -0.62926 -0.60016 -0.59465 -0.56803 -0.56288 -0.55582 -0.51320 -0.48933 -0.47968 -0.47756 -0.46682 -0.43875 -0.43272 -0.42395 -0.42067 -0.41364 -0.40705 -0.40236 -0.39257 -0.38870 -0.38362 -0.37557 -0.36775 -0.35873 -0.35560 -0.35193 -0.33494 -0.33108 -0.32497 -0.32182 -0.32078 -0.30264 -0.28595 -0.26803 -0.26750 -0.25592 -0.24269 -0.22971 -0.21776 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1.07199 1.08215 1.10748 1.11256 1.13681 1.15009 1.16080 1.18930 1.21506 1.22124 1.24667 1.25922 1.28017 1.29110 1.37296 1.39013 1.44190 1.46476 1.49081 1.53565 1.69500 1.76566 22.25215 22.41663 22.46800 22.48291 22.50126 22.55776 22.56562 22.57981 22.60560 22.60898 22.62515 22.67587 22.67637 22.70355 22.74695 22.75853 22.77812 31.51977 31.56206 41.50545 41.55268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81507 -18.77277 -14.01200 -14.00349 -10.04468 -9.96526 -9.96517 -9.95599 -9.95311 -9.94272 -9.94100 -9.94064 -9.93332 -9.93142 -9.92279 -9.92144 -9.92110 -9.92036 -9.91640 -9.91320 -9.90078 -1.01801 -0.94015 -0.88455 -0.86788 -0.78683 -0.76288 -0.74311 -0.71337 -0.70813 -0.68295 -0.68135 -0.62926 -0.60016 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13239 0.85929 0.94851 0.90342 1.17885 0.98521 1.25257 0.38621 0.16753 0.47465 1.13252 0.85916 0.97300 0.86889 1.06226 1.29719 1.01889 0.21823 0.44322 0.38808 1.15974 0.83024 0.88379 0.77621 1.07286 1.02503 0.82665 0.16012 0.04187 0.28057 1.15981 0.83029 0.89324 0.74746 0.93278 1.16414 0.81359 -0.11197 0.28052 0.28679 1.17434 0.81374 0.75218 0.47525 0.92552 0.90603 0.77297 -0.15890 -0.14898 0.21230 1.17434 0.81376 0.74930 0.49553 0.91091 0.91142 0.78007 -0.09374 -0.13845 0.23227 1.17438 0.81377 0.76389 0.41792 0.86619 0.93570 0.77752 0.17034 -0.02280 0.21961 1.17437 0.81377 0.76483 0.42426 0.93040 0.87579 0.76787 -0.04461 0.00235 0.21973 1.17434 0.81380 0.74935 0.60565 0.91693 0.96913 0.73661 0.01345 0.18937 0.21971 1.17437 0.81398 0.75311 0.57955 0.94062 0.93611 0.74130 0.15223 0.03994 0.22882 1.17436 0.81383 0.75539 0.45037 0.90741 0.92329 0.77473 -0.12784 -0.22110 0.22907 1.17440 0.81398 0.75587 0.54958 0.94860 0.91344 0.74724 0.08146 0.10924 0.22971 1.17460 0.81372 0.79853 0.27366 0.89083 0.82270 0.73293 0.08410 0.05675 0.16690 1.17442 0.81409 0.75527 0.54735 0.93393 0.92591 0.74021 0.10929 0.00396 0.24354 1.17442 0.81412 0.75650 0.54599 0.91486 0.94451 0.74327 -0.04369 0.13545 0.24256 1.17441 0.81398 0.75895 0.54489 0.91887 0.96625 0.71641 -0.01139 0.19895 0.20938 1.17439 0.81399 0.75956 0.56168 0.89774 0.93775 0.75209 0.16037 0.19520 0.22237 1.17445 0.81418 0.75181 0.60588 0.84000 0.79878 0.93203 0.12844 0.10131 0.10882 1.17440 0.81411 0.75565 0.51657 0.93684 0.92454 0.75251 0.06745 -0.00453 0.24792 1.17445 0.81417 0.77026 0.50513 0.92740 0.90409 0.74286 0.14288 0.15020 0.22220 1.17423 0.81440 0.72793 0.67485 0.92795 0.92832 0.86256 0.21496 0.21935 0.11863 0.51138 0.21811 0.50747 0.19135 0.51244 0.22286 0.51522 0.25164 0.51512 0.24970 0.50933 0.20094 0.51967 0.23980 0.51562 0.25765 0.51000 0.25335 0.51350 0.25475 0.51609 0.23930 0.50673 0.27211 0.50833 0.24203 0.50839 0.26231 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 C C C C H H H H H H H H H H H H H H -0.288633 -0.261432 -0.057092 0.003352 0.275542 0.164600 -0.116527 0.071254 -0.388330 -0.360025 0.320498 -0.323510 0.185279 -0.247976 -0.227993 -0.290698 -0.475140 -0.255707 -0.185467 -0.353630 -0.663167 0.270508 0.301174 0.264701 0.233142 0.235186 0.289736 0.240529 0.226725 0.236651 0.231747 0.244608 0.221159 0.249637 0.229300 0.00000 5.12880280e-01 -2.36769001e-01 -9.57576751e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3036 -0.6018 -0.2434 1.4563 -115.0310 -105.5532 -125.4219 12.9708 0.5057 -0.6096 0.3043 9.7822 -10.0865 12.9708 0.5057 -0.6096 -110.1271 -27.2974 24.2717 76.3409 -31.9920 3.0362 -8.3280 11.5254 6.9439 -3.0779 -5578.1104 -3340.1819 -232.1832 208.1617 68.5273 231.6242 104.7199 35.5538 113.9729 -1512.5684 -1102.2022 -706.4553 29.0183 11.7906 46.3447 0 -914.9829256 3.89E-9 3.101E-6 0.2262654,7.2728311,-7.4990965,9.6434423,0.3759889,-0.4532424 C01 [X(C17H14N2O2)] 0.5128803 -0.236769 -0.0957577 @ 0.000001203 0.000005164 0.000002841 0.000002322 0.000000038 -0.000001116 -0.000006215 0.000003304 0.000001743 0.000006725 0.000001827 0.000000422 -0.000001841 -0.000004651 -0.000000959 0.000004287 0.000007568 -0.000001304 0.000007614 -0.000002475 0.000002820 -0.000000740 -0.000001082 -0.000004806 0.000001548 -0.000000224 0.000001738 -0.000004309 0.000003195 -0.000001125 -0.000003760 -0.000002367 0.000001920 -0.000005421 0.000003139 -0.000000429 -0.000006394 -0.000012526 0.000000274 -0.000003799 -0.000006427 0.000000131 0.000004211 0.000000928 0.000000301 0.000005486 0.000002892 0.000002205 -0.000001271 0.000003543 -0.000000072 0.000003015 -0.000003150 -0.000003577 -0.000001792 0.000005837 0.000001268 -0.000003758 -0.000004393 0.000001866 0.000000253 -0.000001288 -0.000002826 -0.000001883 0.000002650 0.000000574 0.000000272 -0.000002175 -0.000000013 -0.000000181 -0.000000755 0.000000979 -0.000001212 0.000000180 -0.000000603 -0.000003532 -0.000000388 0.000000619 -0.000002096 0.000001330 0.000000634 0.000004735 -0.000000541 0.000000119 -0.000001210 -0.000001459 -0.000002558 0.000001762 -0.000000506 -0.000002011 0.000000330 0.000002323 0.000001353 0.000001242 0.000003495 0.000001285 0.000002354 -0.000002279 -0.000000940 -0.000000357 -0.000000681 -0.000000167 0.000002415 -0.000000047 -0.000000583 264.1940999999998 AuxInfo=1/0/N:21,18,14,15,19,16,10,12,20,9,17,11,5,6,7,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:35OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s5;s8;s7;s1s2s6;s10;s12s14;s11;s4s11;s1;s16;s4s19;s18;s9;s10;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000230799 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,18,14,15,19,16,10,12,20,9,17,11,5,6,7,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:35OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s5;s8;s7;s1s2s6;s10;s12s14;s11;s4s11;s1;s16;s4s19;s18;s9;s10;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29984.inp" -scrdir="/scratch/" chk=000230799-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 000230799 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 12 12 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000040 0.000013 0.142575 0.029228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.7696023555 238 560 238 73 73 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 0 264.1940999999998 AuxInfo=1/0/N:21,18,14,15,19,16,10,12,20,9,17,11,5,6,7,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:35OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s5;s8;s7;s1s2s6;s10;s12s14;s11;s4s11;s1;s16;s4s19;s18;s9;s10;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324345 0.000000 5.005059 5.233398 0.000000 6.145074 7.916698 4.887337 0.000000 3.758347 3.024669 2.499067 6.602719 0.000000 2.397245 2.465746 2.859340 5.791035 1.448510 0.000000 4.853551 4.465380 1.382472 6.147301 1.455824 2.465499 0.000000 4.125273 4.922609 1.355519 3.830501 2.842424 2.466577 2.360126 0.000000 2.693627 3.683039 2.431999 4.390400 2.456252 1.400867 2.773034 1.433847 0.000000 4.450301 2.909120 3.772762 8.033268 1.433536 2.561304 2.481772 4.271387 3.806190 0.000000 5.032178 6.233024 2.424928 2.462716 4.333326 3.840322 3.705815 1.491344 2.557786 5.760547 0.000000 6.180645 5.439672 2.399821 7.281569 2.497906 3.787142 1.432999 3.646955 4.205561 2.847305 4.820927 0.000000 1.397470 1.257159 4.360586 6.663865 2.581180 1.502520 3.872368 3.831854 2.501100 3.077477 5.057837 5.075438 0.000000 5.840754 4.244002 4.216188 8.886882 2.458049 3.818761 2.835419 5.056735 4.910188 1.398314 6.492082 2.445671 4.474473 0.000000 6.590695 5.355492 3.685482 8.562223 2.862672 4.307857 2.455184 4.812888 5.078928 2.462640 6.102721 1.394849 5.317028 1.430314 0.000000 6.418018 7.441040 2.810663 2.838426 5.170386 4.988391 4.191877 2.522151 3.840841 6.534871 1.422140 4.971501 6.323548 7.019874 6.350679 0.000000 4.926659 6.584812 3.748421 1.364635 5.265831 4.426679 4.917490 2.561845 3.026277 6.691584 1.422971 6.141686 5.337476 7.593214 7.363246 2.426595 0.000000 1.496493 2.748573 6.489084 7.317203 5.032752 3.785840 6.247976 5.616949 4.186989 5.451980 6.459409 7.514953 2.461792 6.843979 7.769382 7.862810 6.197664 0.000000 7.418358 8.670817 4.217967 2.443697 6.548938 6.253029 5.599335 3.810214 5.002511 7.928775 2.445563 6.339922 7.502846 8.426417 7.727727 1.407540 2.764883 8.798182 0.000000 7.259636 8.836610 5.045376 1.365739 7.125531 6.548874 6.405056 4.283675 5.182565 8.551394 2.792352 7.342362 7.606400 9.230525 8.698599 2.430127 2.333590 8.517786 1.415319 0.000000 2.490277 3.342191 7.137218 7.863346 5.678240 4.504840 6.884687 6.282235 4.899158 6.023107 7.085454 8.115067 3.237131 7.376680 8.328218 8.460742 6.797916 1.530982 9.364342 9.059052 0.000000 2.265681 3.923418 3.414519 4.009673 3.438925 2.144170 3.863139 2.201094 1.090201 4.696313 2.800189 5.295464 2.667399 5.892290 6.149431 4.210588 2.715317 3.660801 5.155677 5.033107 4.374215 0.000000 4.130587 2.160156 4.667655 8.559306 2.180117 2.807434 3.469179 4.944414 4.191376 1.091555 6.426894 3.938854 2.744317 2.169985 3.455520 7.342304 7.196900 4.876265 8.710205 9.209082 5.407101 4.906070 0.000000 7.018174 6.470831 2.574241 7.234719 3.472418 4.630310 2.165392 3.927949 4.788992 3.940838 4.832805 1.094042 6.009277 3.454197 2.183714 4.663989 6.232070 8.409177 5.945086 7.091263 9.009486 5.855198 5.032353 0.000000 6.526868 4.653817 5.311408 9.961750 3.448233 4.714481 3.930976 6.134069 5.899955 2.159377 7.579650 3.432208 5.133087 1.095592 2.188208 8.113450 8.656745 7.368214 9.519505 10.324334 7.846812 6.836776 2.495892 4.357965 0.000000 7.678415 6.356005 4.563279 9.446148 3.957915 5.403185 3.450737 5.776821 6.143805 3.447442 6.985598 2.164708 6.389823 2.191673 1.095372 7.075975 8.297688 8.833429 8.410892 9.475274 9.370608 7.221606 4.351968 2.530031 2.513971 0.000000 6.815413 7.510944 2.428349 3.931770 4.923875 5.055214 3.724261 2.703618 4.133321 6.183541 2.165966 4.231682 6.497034 6.464477 5.626278 1.093636 3.415993 8.299380 2.194355 3.439485 8.898908 4.736723 7.094774 3.758320 7.540401 6.246566 0.000000 4.083189 5.970273 4.156489 2.074241 5.159793 4.075887 5.119829 2.824192 2.729931 6.533605 2.201919 6.462122 4.714630 7.588562 7.564873 3.437856 1.095473 5.247914 3.858940 3.297602 5.862789 2.056079 6.881689 6.724201 8.606849 8.567578 4.346259 0.000000 2.053578 3.732461 6.936749 7.096239 5.756773 4.423157 6.863251 5.930256 4.551677 6.309282 6.572551 8.186962 3.278437 7.701814 8.549125 7.992508 6.100708 1.101562 8.799587 8.366141 2.197912 3.828943 5.804107 9.020592 8.275506 9.625440 8.542240 5.073171 0.000000 2.122097 2.412923 6.838050 8.156121 5.078531 4.028199 6.405034 6.122584 4.703366 5.237542 7.108488 7.562435 2.577225 6.585455 7.641581 8.481668 6.983036 1.103842 9.499142 9.313278 2.190295 4.364282 4.509459 8.523376 6.979287 8.665731 8.822686 6.084349 1.810521 0.000000 8.464868 9.614148 4.880650 3.422268 7.318499 7.168185 6.232896 4.702610 5.979830 8.649531 3.446687 6.777596 8.477049 9.009791 8.171305 2.183498 3.858834 9.862992 1.094601 2.181086 10.418386 6.209292 9.497149 6.221624 10.089903 8.743349 2.553656 4.952121 9.884327 10.543149 0.000000 8.208771 9.874098 6.123361 2.091004 8.220962 7.620747 7.489630 5.378814 6.243225 9.647225 3.887641 8.391523 8.634433 10.318803 9.758346 3.434343 3.307959 9.405755 2.193133 1.095911 9.916934 6.021533 10.298963 8.087181 11.413295 10.508617 4.367662 4.160106 9.179960 10.235495 2.532234 0.000000 3.443067 4.143376 8.224241 8.760330 6.700482 5.551484 7.947090 7.356648 5.962377 6.944217 8.124042 9.157421 4.210506 8.282950 9.305828 9.512038 7.754381 2.167561 10.375366 9.998202 1.105807 5.390211 6.233670 10.073637 8.670731 10.333033 9.978434 6.773586 2.537466 2.551839 11.440013 10.815574 0.000000 2.800716 2.891613 6.963479 8.288760 5.288577 4.317149 6.547094 6.280432 4.941498 5.449972 7.235562 7.668026 3.062299 6.738670 7.752508 8.552467 7.145873 2.183033 9.555661 9.397108 1.102726 4.637473 4.778996 8.602726 7.129355 8.753700 8.870750 6.312099 3.111485 2.515980 10.571711 10.307437 1.788173 0.000000 2.725332 4.031269 7.015066 7.219083 5.900307 4.647184 6.950664 6.050291 4.756650 6.447211 6.669987 8.238566 3.639162 7.792420 8.604176 8.026089 6.253460 2.184595 8.822150 8.426521 1.103546 4.101940 5.981285 9.048520 8.364248 9.660231 8.547493 5.315551 2.551263 3.107796 9.875247 9.229888 1.789461 1.796201 0.000000 C17H14N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,18,14,15,19,16,10,12,20,9,17,11,5,6,7,8,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1/rA:35OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6s8;s5;s8;s7;s1s2s6;s10;s12s14;s11;s4s11;s1;s16;s4s19;s18;s9;s10;s12;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3598205 0.2197444 0.1383950 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= 61908 LenC2= 10272 LenP2D= 32909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.697742546604 -914.782265997836 -0.084523451232 -914.804571459257 -0.022305461421 -914.479287739614 0.325283719643 -914.956643375430 -0.477355635816 -914.977757314470 -0.021113939039 -914.982293398756 -0.004536084286 -914.982801882787 -0.000508484031 -914.982835235955 -0.000033353168 -914.982843076919 -0.000007840964 -914.982928792925 -0.000085716007 -914.982928643638 0.000000149288 -914.982929078818 -0.000000435180 -914.982929187961 -0.000000109143 -914.982929205368 -0.000000017407 -914.982929206368 -0.000000001000 -914.982929206487 -0.000000000120 -914.982929206534 -0.000000000046 -914.982929206541 -0.000000000007 -914.982929207 19 9.105335829884e+02 -5.128449403759e+03 1.804163289208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295782. 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= 28441 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= 1.20D-14 1.00D-09 XBig12= 8.45D+02 1.69D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.91D+02 3.61D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.20D+00 9.73D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.67D-04 2.33D-03. 84 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.54D-07 3.75D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.83D-11 3.82D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.40D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.691 38.143 272.565 -3.215 7.203 89.380 611.544 101.693 573.400 -8.614 26.611 137.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.900S 2017-12-14T15:59:09.000+01:00 -18.81507 -18.77277 -14.01200 -14.00348 -10.04468 -9.96526 -9.96517 -9.95599 -9.95311 -9.94272 -9.94100 -9.94064 -9.93332 -9.93142 -9.92279 -9.92144 -9.92110 -9.92037 -9.91640 -9.91321 -9.90078 -1.01801 -0.94015 -0.88455 -0.86788 -0.78683 -0.76288 -0.74311 -0.71337 -0.70813 -0.68295 -0.68135 -0.62926 -0.60016 -0.59465 -0.56803 -0.56288 -0.55582 -0.51320 -0.48933 -0.47968 -0.47756 -0.46682 -0.43875 -0.43272 -0.42395 -0.42067 -0.41364 -0.40705 -0.40236 -0.39257 -0.38870 -0.38362 -0.37557 -0.36775 -0.35873 -0.35560 -0.35193 -0.33494 -0.33108 -0.32497 -0.32183 -0.32078 -0.30264 -0.28595 -0.26803 -0.26750 -0.25592 -0.24269 -0.22971 -0.21776 -0.21676 -0.20506 -0.12127 -0.08337 -0.06271 -0.05372 -0.03638 -0.00010 0.03787 0.04138 0.08527 0.09114 0.09281 0.09781 0.09857 0.11456 0.12482 0.12623 0.12986 0.13384 0.14013 0.14185 0.14761 0.15478 0.16061 0.16639 0.18425 0.18600 0.19161 0.19250 0.19623 0.19889 0.20291 0.20827 0.22630 0.23082 0.23216 0.23534 0.24416 0.24969 0.25596 0.25979 0.26491 0.26770 0.27178 0.28049 0.28951 0.29255 0.29591 0.30820 0.31080 0.31208 0.31703 0.32018 0.33081 0.33600 0.34280 0.34924 0.35079 0.35598 0.35796 0.36097 0.36305 0.37580 0.38251 0.38652 0.38828 0.39822 0.40555 0.40617 0.41124 0.41654 0.42631 0.43047 0.43732 0.44388 0.45934 0.46949 0.47421 0.48692 0.49408 0.49732 0.51198 0.52485 0.54058 0.54777 0.56588 0.57274 0.57692 0.59320 0.60889 0.61897 0.62295 0.63184 0.64148 0.65548 0.67351 0.68504 0.69148 0.69990 0.72076 0.74063 0.76068 0.77481 0.80800 0.81151 0.82470 0.83885 0.86410 0.87979 0.89693 0.89723 0.91275 0.92981 0.93612 0.95251 0.96117 0.98692 0.99681 0.99804 1.01625 1.03090 1.03634 1.06382 1.07199 1.08215 1.10748 1.11257 1.13682 1.15012 1.16080 1.18932 1.21506 1.22127 1.24668 1.25924 1.28018 1.29110 1.37297 1.39014 1.44191 1.46476 1.49081 1.53565 1.69500 1.76565 22.25215 22.41663 22.46800 22.48291 22.50126 22.55776 22.56562 22.57981 22.60561 22.60898 22.62514 22.67587 22.67637 22.70355 22.74695 22.75853 22.77812 31.51977 31.56206 41.50545 41.55267 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 C C C C H H H H H H H H H H H H H H -0.288643 -0.261442 -0.057136 0.003353 0.275453 0.164626 -0.116653 0.071389 -0.388328 -0.359963 0.320472 -0.323428 0.185289 -0.247988 -0.227965 -0.290678 -0.475130 -0.255676 -0.185454 -0.353656 -0.663221 0.270503 0.301170 0.264684 0.233150 0.235178 0.289725 0.240514 0.226717 0.236655 0.231739 0.244617 0.221164 0.249656 0.229307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.288643 -0.261442 -0.057136 0.003353 0.275453 0.164626 -0.116653 0.071389 -0.117825 -0.058793 0.320472 -0.058744 0.185289 -0.014839 0.007213 -0.000953 -0.234616 0.207697 0.046285 -0.109039 0.036906 0.00000 5.13157199e-01 2.32830509e-01 1.03429959e-01 3.10691002e+02 3.81431748e+01 2.72564696e+02 -3.21536360e+00 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