Gaussian 09 GINC-KIMIK2068 CBGUSER 000213514 EM64L-G09RevD.01 17-Nov-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 249.60829999999987 0 1 AuxInfo=1/0/N:17,9,7,8,16,12,5,6,15,14,13,11,10,18,1,4,2,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:36ClOO1NCCCCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;;s13;s11s13;s12s13;s14;s2s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16713.inp" -scrdir="/scratch/" chk=000213514.chk nprocshared=4 mem=3GB #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 000213514 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 17 17 17 11 18 36 18 5 6 10 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 15 16 29 14 15 16 17 18 30 31 32 33 34 35 1.7212 1.3777 0.994 1.2065 1.4992 1.5025 1.4389 1.5386 1.1114 1.1121 1.537 1.1111 1.1117 1.5339 1.1048 1.1095 1.5339 1.1096 1.105 1.1059 1.1062 1.4144 1.4082 1.3926 1.3956 1.0888 1.5115 1.403 1.401 1.53 1.5198 1.1259 1.0961 1.09 1.098 1.0997 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 11 1 1 10 10 10 16 14 14 15 13 13 13 17 17 18 11 11 13 12 12 13 14 14 14 33 33 34 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 36 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 10 15 15 16 29 29 15 16 16 17 18 30 18 30 30 13 31 31 13 32 32 33 34 35 34 35 35 3 14 14 112.9996 111.6484 114.7584 113.1781 108.8161 112.7306 108.1275 109.904 109.6254 107.5853 109.0184 109.1783 111.5967 109.8134 110.2676 106.9352 111.2215 109.5819 109.2502 110.6288 109.5297 106.5071 111.1148 109.1961 109.6304 109.6649 110.6496 106.4661 110.0461 110.0722 110.2311 110.0845 110.2075 106.1321 118.2746 123.9443 117.6653 120.3669 117.9046 121.7202 120.8904 120.057 119.051 120.7574 119.7558 119.4738 111.4568 109.9819 109.6419 108.801 108.8694 108.014 119.6791 120.2498 120.0709 120.5664 119.251 120.1817 110.7457 111.7575 111.7748 106.9962 107.6833 107.6569 119.7747 109.1376 131.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 12 12 4 4 11 11 1 1 10 10 10 10 29 29 15 15 15 16 16 16 14 14 16 16 14 14 15 15 13 13 13 18 18 18 30 30 30 13 13 17 17 30 30 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 3 14 7 19 20 7 19 20 8 21 22 8 21 22 11 12 11 12 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 15 1 15 16 29 16 29 13 31 13 31 13 32 13 32 17 18 30 17 18 30 11 31 11 31 12 32 12 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 0.862 -179.7857 60.8983 -61.2901 179.9053 -168.6077 69.204 -49.6007 -60.9249 179.1094 61.1155 167.77 47.8044 -70.1895 151.8049 -24.1846 -78.4498 105.5607 -57.5559 179.8099 63.472 66.3287 -56.3054 -172.6433 -175.621 61.7448 -54.5931 57.3441 -63.7485 179.9664 176.9167 55.8241 -60.4611 -65.4962 173.4112 57.1261 55.188 176.6893 -66.5711 177.2167 -61.282 55.4576 -65.6758 55.8254 172.5651 -55.0351 -176.529 66.7381 65.7818 -55.7121 -172.445 -177.0666 61.4394 -55.2935 2.1825 -176.7489 178.4264 -0.5051 175.8838 -4.5793 -0.1283 179.4086 -178.2081 1.9616 0.7486 -179.0816 0.5136 -179.8388 -179.0279 0.6197 -69.3058 51.4499 170.0807 109.3776 -129.8668 -11.2359 178.3361 -1.8333 -0.3509 179.4796 -178.9714 1.3843 -0.271 -179.9153 -54.4411 64.7501 -174.5126 -175.8858 -56.6946 64.0428 66.6243 -174.1844 -53.4471 116.1714 -64.5745 -121.4873 57.7668 -3.4556 175.7986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 216 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9648 LenP2D= 30854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00367 0.00427 0.00502 0.00542 0.00668 0.00911 0.01466 0.01590 0.01895 0.01966 0.02025 0.02080 0.02099 0.02111 0.02115 0.02140 0.02214 0.02717 0.03334 0.03988 0.04285 0.04316 0.04419 0.04555 0.04873 0.04965 0.05122 0.05527 0.05548 0.05651 0.05815 0.06097 0.06357 0.06707 0.07904 0.07938 0.08089 0.08288 0.08905 0.09124 0.09217 0.11978 0.12489 0.14672 0.15456 0.15640 0.15867 0.16006 0.16014 0.16035 0.16093 0.16187 0.16467 0.17556 0.18764 0.20905 0.21792 0.22456 0.23652 0.24549 0.24608 0.25645 0.25857 0.27462 0.28143 0.28319 0.28668 0.28830 0.29197 0.30181 0.30665 0.31579 0.31754 0.32076 0.32326 0.32408 0.32463 0.32642 0.32663 0.32819 0.33009 0.33068 0.33154 0.33223 0.33782 0.33962 0.34133 0.34304 0.34871 0.35155 0.37314 0.38960 0.42892 0.44301 0.45366 0.45876 0.48009 0.48359 0.49388 0.49517 0.95929 RFO step: Lambda=-2.57359172D-08. 1 2 0.00040403 0.00000010 0.00000012 0.00000012 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 A61 A62 A63 A64 A65 A66 A67 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 3.46767 2.64993 1.88303 2.36430 2.79746 2.81616 2.67474 2.91957 2.11430 2.08679 2.91181 2.07882 2.11205 2.92031 2.09227 2.09189 2.92097 2.09102 2.09168 2.09024 2.09787 2.70191 2.69921 2.65027 2.66190 2.06752 2.90123 2.68085 2.67089 2.93031 2.88567 2.08530 2.06936 2.07198 2.08520 2.08441 2.08804 1.90503 1.96808 2.06491 2.07443 1.92577 1.94227 1.89743 1.90317 1.91370 1.88087 1.93721 1.90853 1.90276 1.92876 1.90730 1.87815 1.94400 1.90176 1.89454 1.93207 1.91078 1.87917 1.92863 1.89749 1.90540 1.92001 1.93058 1.88077 1.92264 1.92566 1.90947 1.93122 1.90757 1.86632 2.14478 2.12475 2.01298 2.10017 2.03343 2.14808 2.13224 2.07254 2.07807 2.10955 2.11059 2.06245 1.95863 1.90849 1.88773 1.91970 1.91574 1.87124 2.09823 2.08526 2.09959 2.11191 2.08241 2.08865 1.91637 1.93204 1.93822 1.89533 1.89624 1.88460 2.12773 1.94592 2.20945 0.03566 -3.09278 1.00675 -1.10838 3.10596 -2.74335 1.42471 -0.64414 -1.01933 3.13149 1.08244 2.73439 0.60203 -1.44702 2.72838 -0.37193 -1.05902 2.12385 -0.96899 -3.10538 1.13599 1.16926 -0.96713 -3.00896 -3.05840 1.08840 -0.95342 0.97505 -1.13373 3.10203 3.09560 0.98682 -1.06060 -1.12403 3.05038 1.00295 0.94716 3.08445 -1.15015 3.06598 -1.07991 0.96867 -1.14825 0.98904 3.03762 -0.94453 -3.07854 1.15392 1.15077 -0.98324 -3.03396 -3.05661 1.09256 -0.95816 -0.05396 -3.13466 3.04878 -0.03191 3.11477 -0.05524 0.01153 3.12471 -3.05447 0.07157 0.02839 -3.12876 0.01225 3.13186 -3.10083 0.01877 -1.12328 1.01185 3.04412 1.98051 -2.16754 -0.13527 3.10191 -0.02400 -0.00290 -3.12881 -3.12155 0.04211 -0.01676 -3.13629 -0.98351 1.10893 -3.08102 -3.11226 -1.01983 1.07341 1.11611 -3.07464 -0.98140 1.71805 -1.40963 -2.40686 0.74865 -0.32466 2.83085 0.00005 -0.00004 0.00000 -0.00006 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00064 0.00083 0.00065 0.00072 0.00054 0.00014 -0.00005 -0.00001 -0.00005 0.00001 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00009 -0.00004 0.00000 -0.00002 -0.00005 0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00003 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00007 0.00003 0.00002 -0.00004 0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00002 -0.00008 -0.00004 0.00023 0.00010 0.00007 0.00006 0.00001 -0.00002 -0.00002 -0.00011 -0.00009 -0.00010 -0.00003 -0.00001 -0.00002 0.00016 -0.00015 0.00007 -0.00024 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00004 0.00007 -0.00003 -0.00002 0.00001 0.00004 0.00006 0.00009 -0.00004 -0.00005 -0.00007 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 -0.00009 0.00005 0.00007 0.00009 0.00001 0.00003 0.00005 -0.00001 0.00001 0.00003 -0.00022 -0.00023 0.00007 0.00007 0.00020 0.00018 -0.00009 -0.00011 -0.00001 -0.00005 -0.00001 -0.00004 0.00005 0.00001 0.00007 0.00003 0.00033 0.00033 0.00035 0.00043 0.00043 0.00045 0.00007 0.00010 -0.00003 0.00000 -0.00009 -0.00005 0.00001 0.00005 -0.00016 -0.00015 -0.00016 -0.00010 -0.00010 -0.00011 -0.00013 -0.00013 -0.00014 -0.00035 -0.00006 -0.00035 -0.00006 -0.00037 -0.00008 0.00026 -0.00010 0.00000 -0.00004 -0.00002 0.00013 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00000 -0.00007 0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00006 -0.00008 -0.00011 -0.00006 0.00004 -0.00005 0.00008 0.00000 -0.00001 -0.00006 -0.00006 0.00000 0.00001 0.00005 0.00007 0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00005 -0.00008 -0.00004 -0.00011 0.00016 -0.00002 0.00005 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00004 -0.00007 -0.00011 0.00007 -0.00010 0.00008 0.00002 0.00006 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00009 0.00002 0.00016 0.00008 0.00010 -0.00027 -0.00036 -0.00033 -0.00013 -0.00006 -0.00011 0.00030 0.00037 0.00032 0.00043 0.00011 -0.00002 -0.00033 -0.00010 -0.00012 -0.00009 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00009 -0.00009 -0.00008 -0.00002 0.00003 0.00004 0.00010 -0.00004 -0.00006 -0.00007 -0.00004 -0.00006 -0.00007 -0.00007 -0.00010 -0.00010 0.00006 0.00007 0.00009 0.00004 0.00005 0.00007 -0.00001 0.00000 0.00002 -0.00017 -0.00026 0.00012 0.00004 0.00020 0.00018 -0.00009 -0.00012 -0.00006 -0.00001 0.00002 0.00008 0.00008 0.00002 0.00011 0.00005 0.00022 0.00018 0.00032 0.00036 0.00032 0.00046 0.00011 0.00005 -0.00003 -0.00009 -0.00016 -0.00009 -0.00002 0.00004 -0.00016 -0.00014 -0.00014 -0.00019 -0.00017 -0.00018 -0.00017 -0.00016 -0.00016 0.00046 0.00057 0.00048 0.00059 0.00035 0.00046 3.46793 2.64983 1.88303 2.36426 2.79744 2.81629 2.67471 2.91955 2.11430 2.08680 2.91177 2.07882 2.11201 2.92030 2.09226 2.09190 2.92093 2.09102 2.09169 2.09025 2.09786 2.70187 2.69921 2.65022 2.66189 2.06752 2.90116 2.68089 2.67087 2.93036 2.88563 2.08531 2.06934 2.07198 2.08519 2.08440 2.08804 1.90510 1.96802 2.06482 2.07432 1.92571 1.94231 1.89738 1.90324 1.91370 1.88086 1.93715 1.90847 1.90276 1.92877 1.90735 1.87821 1.94403 1.90173 1.89457 1.93209 1.91076 1.87914 1.92868 1.89746 1.90542 1.91999 1.93060 1.88073 1.92263 1.92566 1.90949 1.93120 1.90759 1.86630 2.14482 2.12481 2.01290 2.10013 2.03332 2.14824 2.13222 2.07259 2.07803 2.10956 2.11060 2.06243 1.95866 1.90854 1.88777 1.91964 1.91562 1.87131 2.09813 2.08534 2.09961 2.11197 2.08236 2.08865 1.91639 1.93205 1.93820 1.89533 1.89623 1.88460 2.12770 1.94598 2.20941 0.03557 -3.09276 1.00691 -1.10830 3.10606 -2.74362 1.42435 -0.64447 -1.01946 3.13143 1.08234 2.73469 0.60240 -1.44670 2.72880 -0.37182 -1.05904 2.12352 -0.96909 -3.10550 1.13590 1.16922 -0.96719 -3.00898 -3.05840 1.08837 -0.95342 0.97507 -1.13370 3.10212 3.09551 0.98674 -1.06062 -1.12401 3.05042 1.00305 0.94712 3.08439 -1.15022 3.06594 -1.07997 0.96861 -1.14833 0.98894 3.03752 -0.94447 -3.07847 1.15401 1.15081 -0.98318 -3.03389 -3.05663 1.09256 -0.95814 -0.05414 -3.13491 3.04891 -0.03187 3.11497 -0.05506 0.01144 3.12459 -3.05453 0.07156 0.02841 -3.12868 0.01234 3.13188 -3.10073 0.01882 -1.12306 1.01204 3.04444 1.98087 -2.16722 -0.13481 3.10202 -0.02395 -0.00293 -3.12890 -3.12171 0.04201 -0.01678 -3.13624 -0.98367 1.10879 -3.08116 -3.11245 -1.02000 1.07324 1.11594 -3.07480 -0.98156 1.71851 -1.40906 -2.40638 0.74924 -0.32431 2.83131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.001527 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.786864e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 17 17 17 11 18 36 18 5 6 10 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 15 16 29 14 15 16 17 18 30 31 32 33 34 35 1.835 1.4023 0.9965 1.2511 1.4804 1.4902 1.4154 1.545 1.1188 1.1043 1.5409 1.1001 1.1176 1.5454 1.1072 1.107 1.5457 1.1065 1.1069 1.1061 1.1101 1.4298 1.4284 1.4025 1.4086 1.0941 1.5353 1.4186 1.4134 1.5507 1.527 1.1035 1.0951 1.0964 1.1034 1.103 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 11 1 1 10 10 10 16 14 14 15 13 13 13 17 17 18 11 11 13 12 12 13 14 14 14 33 33 34 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 36 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 10 15 15 16 29 29 15 16 16 17 18 30 18 30 30 13 31 31 13 32 32 33 34 35 34 35 35 3 14 14 109.15 112.7627 118.3104 118.856 110.3383 111.2837 108.7149 109.0433 109.6467 107.7659 110.9941 109.3506 109.0201 110.5098 109.2804 107.6098 111.383 108.9625 108.5492 110.6995 109.4797 107.6682 110.5025 108.7182 109.1712 110.0086 110.6139 107.7603 110.1591 110.3319 109.4043 110.6506 109.2957 106.9323 122.8868 121.7394 115.3352 120.3308 116.5072 123.076 122.1681 118.7475 119.0647 120.8681 120.9281 118.1696 112.2214 109.3482 108.159 109.9909 109.7636 107.214 120.2195 119.4768 120.2977 121.0035 119.3136 119.671 109.8 110.6976 111.0516 108.5941 108.6465 107.9799 121.9098 111.4932 126.592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 12 12 4 4 11 11 1 1 10 10 10 10 29 29 15 15 15 16 16 16 14 14 16 16 14 14 15 15 13 13 13 18 18 18 30 30 30 13 13 17 17 30 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 3 14 7 19 20 7 19 20 8 21 22 8 21 22 11 12 11 12 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 15 1 15 16 29 16 29 13 31 13 31 13 32 13 32 17 18 30 17 18 30 11 31 11 31 12 32 12 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 2.0429 -177.2031 57.6823 -63.5055 177.9582 -157.1822 81.6299 -36.9064 -58.4034 179.421 62.0195 156.6691 34.4935 -82.908 156.3245 -21.31 -60.6776 121.6879 -55.5189 -177.9249 65.0873 66.9934 -55.4127 -172.4004 -175.2332 62.3607 -54.627 55.8661 -64.9579 177.7334 177.3647 56.5407 -60.768 -64.4024 174.7737 57.4649 54.2681 176.7258 -65.8988 175.6678 -61.8744 55.501 -65.7901 56.6677 174.0431 -54.1177 -176.3876 66.1147 65.9345 -56.3354 -173.8331 -175.1311 62.599 -54.8987 -3.0918 -179.6025 174.6825 -1.8282 178.4631 -3.1652 0.6607 179.0325 -175.0081 4.1007 1.6265 -179.2647 0.7021 179.4423 -177.6647 1.0755 -64.3593 57.9748 174.4152 113.475 -124.1909 -7.7505 177.7263 -1.3751 -0.1664 -179.2678 -178.8516 2.4127 -0.9602 -179.6959 -56.351 63.5368 -176.5293 -178.3196 -58.4317 61.5021 63.9483 -176.1639 -56.23 98.4371 -80.7656 -137.9028 42.8944 -18.6014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.60829999999987 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0.72298 0.62967 0.86237 0.90223 0.90115 0.07238 0.15001 0.16935 1.17427 0.81423 0.72444 0.61752 0.85743 0.88526 0.92398 0.05779 0.14115 0.19937 1.17428 0.81428 0.72435 0.60636 0.89855 0.86904 0.89721 0.18131 0.07946 0.15975 1.17435 0.81391 0.76060 0.31005 0.84448 0.90589 0.83315 -0.14279 -0.11554 0.08487 1.17434 0.81375 0.74077 0.71756 0.94551 0.82325 0.83592 0.11799 0.05238 0.18750 1.17431 0.81400 0.74904 0.53193 0.93276 0.90413 0.80620 0.02692 0.15505 0.23185 1.17434 0.81395 0.75370 0.38226 0.89026 0.89665 0.82169 -0.16322 -0.20663 0.07437 1.17423 0.81401 0.72191 0.66014 0.88080 0.87952 0.90153 0.06779 0.13857 0.10257 1.17431 0.81390 0.74669 0.54895 0.91654 0.91199 0.81439 0.04874 0.16637 0.22096 1.17435 0.81398 0.74890 0.56013 0.92610 0.90091 0.80699 0.15383 0.19395 0.23047 1.17422 0.81432 0.72688 0.69132 0.92744 0.93801 0.85626 0.21792 0.23847 0.12288 1.17462 0.81383 0.81012 0.23437 0.76639 0.91010 0.77774 0.14470 0.10133 0.10332 0.51539 0.30607 0.51306 0.25628 0.51225 0.25170 0.51398 0.28664 0.51485 0.28988 0.51092 0.27701 0.51031 0.27575 0.51475 0.28879 0.51588 0.26709 0.51461 0.29279 0.51884 0.23975 0.50435 0.24307 0.50762 0.20357 0.51898 0.24260 0.51174 0.25085 0.51075 0.24744 0.51402 0.25793 0.47294 0.15432 -0.5483 2.5987 -1.7363 3.1731 -99.9561 -114.1859 -113.0886 1.7805 -0.4050 3.8115 9.1208 -5.1090 -4.0118 1.7805 -0.4050 3.8115 55.5141 57.7526 -39.3048 -1.3075 18.9549 -38.7678 26.0916 7.3747 -20.3080 16.3945 -6498.0735 -1118.3537 -622.6242 -86.3650 -210.3089 -3.5895 54.4736 -68.0083 78.9657 -1361.5047 -1176.5330 -277.5584 130.6569 -31.8990 -54.3295 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 0 249.60829999999987 AuxInfo=1/0/N:17,9,7,8,16,12,5,6,15,14,13,11,10,18,1,4,2,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:36ClOO1NCCCCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;;s13;s11s13;s12s13;s14;s2s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.580317 0.000000 5.384788 2.320879 0.000000 3.150765 7.114849 6.912045 0.000000 4.552182 8.009787 8.066421 1.480353 0.000000 3.268203 7.617142 7.354303 1.490246 2.473747 0.000000 5.139796 9.465134 9.344712 2.483587 1.544970 2.930342 0.000000 4.016228 9.124885 8.718653 2.498092 2.951899 1.540862 2.534517 0.000000 5.237251 9.910461 9.731397 2.935226 2.552661 2.536111 1.545363 1.545710 0.000000 2.839269 5.779045 5.597790 1.415409 2.486407 2.502032 3.769311 3.782731 4.347753 0.000000 1.835012 5.243944 4.556488 2.499077 3.792165 3.175528 4.871551 4.396724 5.296355 1.429791 0.000000 4.129659 5.211462 5.530233 2.484082 2.907697 3.629597 4.414616 4.933879 5.207541 1.428360 2.415022 0.000000 4.102070 3.294711 3.221352 4.312376 5.171708 5.211534 6.559286 6.589905 7.243043 2.897136 2.445863 2.456177 0.000000 5.317817 2.422260 2.484941 5.847186 6.663502 6.716722 8.063531 8.105940 8.777835 4.432151 3.857165 3.865864 1.535267 0.000000 2.762493 4.075511 3.257849 3.790914 4.947514 4.498835 6.150625 5.785187 6.662528 2.489964 1.402463 2.809065 1.418646 2.569924 0.000000 4.622285 4.034437 4.523484 3.779373 4.299830 4.837185 5.790396 6.209468 6.594056 2.483308 2.791966 1.408615 1.413373 2.566157 2.429672 0.000000 5.653184 3.641051 2.973954 6.569232 7.366371 7.551553 8.647149 8.805485 9.476648 5.204220 4.467921 4.793651 2.561687 1.550653 3.185999 3.609560 0.000000 5.593711 1.402282 1.251135 6.538857 7.536681 7.126190 8.919396 8.563933 9.418605 5.159902 4.381532 4.797332 2.498460 1.527030 3.060311 3.628870 2.520987 0.000000 5.296480 7.992375 8.340439 2.155381 1.118841 2.786353 2.183289 3.392461 2.849150 2.967061 4.362627 3.046599 5.455378 6.904724 5.414376 4.417755 7.787383 7.712176 0.000000 4.852008 7.886915 7.974022 2.111852 1.104283 3.416017 2.180278 3.937610 3.504836 2.615737 3.887249 2.685401 4.900156 6.309425 4.858383 3.947352 6.878096 7.364902 1.795893 0.000000 2.554851 7.165431 6.681753 2.125413 3.415702 1.100066 3.929483 2.184532 3.496769 2.633203 2.788517 3.890427 4.957736 6.390396 4.039915 4.876911 7.207416 6.611851 3.774199 4.225974 0.000000 4.177963 7.574305 7.615678 2.134382 2.741898 1.117648 3.333662 2.181895 2.810347 2.961266 3.799282 3.754354 5.485213 6.951184 4.978276 4.953179 7.964504 7.286520 2.583294 3.743837 1.789749 0.000000 6.210446 10.168062 10.202954 3.432336 2.173585 3.927590 1.107180 3.503313 2.196260 4.613205 5.814018 5.008397 7.281493 8.748505 7.025069 6.366919 9.331727 9.688307 2.471780 2.519514 4.970991 4.141794 0.000000 4.855186 9.691840 9.339106 2.759864 2.168055 3.346413 1.106979 2.818053 2.180478 3.931378 4.816361 4.715427 6.617963 8.092338 6.089030 6.002757 8.487397 8.998683 3.088326 2.462714 4.166376 4.024708 1.787517 0.000000 3.575489 9.341280 8.678900 2.775603 3.369702 2.166323 2.826965 1.106519 2.187244 3.945228 4.310302 5.227437 6.648701 8.135211 5.700013 6.426397 8.655190 8.627036 4.077451 4.166562 2.484742 3.089248 3.849184 2.659950 0.000000 4.570047 9.613027 9.197470 3.446861 3.946434 2.172459 3.501958 1.106868 2.195240 4.628275 5.119670 5.777066 7.325021 8.811806 6.466566 7.008406 9.580467 9.115988 4.201657 4.980571 2.519048 2.487550 4.357036 3.841185 1.787943 0.000000 5.931547 10.966332 10.687758 3.933317 3.512798 3.502003 2.190767 2.195134 1.106106 5.346679 6.207843 6.247079 8.240653 9.773712 7.594020 7.627977 10.393672 10.426098 3.857360 4.344717 4.348782 3.829622 2.553995 2.501992 2.513109 2.562329 0.000000 5.905636 9.971558 10.020062 3.362193 2.841429 2.823061 2.181859 2.180756 1.110146 4.696186 5.763850 5.367681 7.524479 9.043893 7.073767 6.758262 9.888885 9.631163 2.684967 3.853043 3.829084 2.639261 2.501224 3.094003 3.097501 2.494612 1.780771 0.000000 5.011114 5.938214 6.516437 2.710848 2.572479 3.842578 4.103155 5.021747 4.985671 2.177257 3.413985 1.094086 3.437471 4.728479 3.902709 2.163004 5.675653 5.693711 2.412767 2.291942 4.358155 3.769851 4.488154 4.583579 5.459306 5.872892 6.024480 4.995133 0.000000 6.207921 2.410611 3.300512 6.278643 6.905833 7.211154 8.374306 8.631607 9.161217 4.890219 4.597306 4.021245 2.151913 1.103493 3.452578 2.615189 2.186190 2.132341 7.013925 6.481563 7.007504 7.320917 8.951762 8.493243 8.757827 9.358034 10.187722 9.333634 4.685284 0.000000 2.846348 4.117408 2.686217 4.660829 5.905543 5.206988 7.004292 6.408790 7.427071 3.469229 2.162749 3.903933 2.186132 2.783924 1.095060 3.429730 3.089384 2.907920 6.426426 5.845690 4.572455 5.752360 7.930301 6.849940 6.207149 7.009202 8.302099 7.897405 4.997645 3.834078 0.000000 5.718390 4.027327 4.972459 4.650415 4.924893 5.726735 6.442002 7.088558 7.324309 3.465481 3.888329 2.167648 2.175790 2.769669 3.427766 1.096445 3.831700 3.893740 4.882626 4.464808 5.853672 5.714003 6.876098 6.724276 7.374292 7.889217 8.365837 7.392371 2.476991 2.357979 4.344515 0.000000 5.789600 4.492499 4.024759 6.381785 7.005242 7.525326 8.243548 8.696836 9.219550 5.086714 4.546892 4.589412 2.781700 2.186618 3.472799 3.501197 1.103438 3.478622 7.477048 6.379205 7.318803 7.981370 8.846058 8.031910 8.517635 9.561153 10.102692 9.669403 5.372469 2.547178 3.596371 3.649102 0.000000 5.081749 4.093887 2.748665 6.506905 7.453251 7.388335 8.627377 8.565810 9.366746 5.200187 4.216867 5.092335 2.851954 2.197777 2.953862 4.094771 1.103025 2.763652 7.982018 7.046412 6.928473 7.912798 9.400402 8.375317 8.307513 9.301463 10.232484 9.863815 6.075114 3.103927 2.524891 4.555637 1.791766 0.000000 6.685855 3.719976 3.202182 7.648430 8.421562 8.612037 9.725748 9.890975 10.563686 6.269783 5.536741 5.776368 3.521470 2.203713 4.213642 4.506653 1.104944 2.794551 8.797421 7.909951 8.245628 8.982861 10.385736 9.576505 9.750931 10.648036 11.490094 10.950419 6.606500 2.517324 4.013779 4.544400 1.793914 1.786056 0.000000 6.931268 0.996457 2.393806 7.685262 8.666942 8.028658 10.088228 9.529597 10.411671 6.398661 5.770306 5.964690 4.082318 3.288546 4.639695 4.885038 4.388789 1.968776 8.631604 8.635418 7.480375 7.954645 10.835576 10.329123 9.754630 9.922595 11.459260 10.450230 6.707946 3.394010 4.528962 4.951752 5.327017 4.681129 4.393671 0.000000 0.8223636 0.1761323 0.1618189 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9601 LenP2D= 30640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.07871483027 -1208.12381411932 -0.045099289055 -1208.39051450334 -0.266700384013 -1208.26108270684 0.129431796501 -1208.46841335401 -0.207330647173 -1208.47577663998 -0.007363285971 -1208.47695300833 -0.001176368353 -1208.47707220016 -0.000119191822 -1208.47707654489 -0.000004344729 -1208.47712297860 -0.000046433718 -1208.47712288716 0.000000091449 -1208.47712329295 -0.000000405798 -1208.47712349508 -0.000000202127 -1208.47712351257 -0.000000017489 -1208.47712351615 -0.000000003581 -1208.47712351621 -0.000000000057 -1208.47712351621 -0.000000000004 -1208.47712351624 -0.000000000025 -1208.47712352 18 1.204153794830e+03 -5.720646993733e+03 1.866565071709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15722782e-01 1.02241550e+00 -6.83115130e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018558826 -0.038370720 0.020673270 0.011632559 0.016223521 -0.024006013 -0.005502037 -0.061989773 0.034614944 0.002710800 0.011631921 -0.014958098 0.002528545 -0.004831739 0.010615278 -0.000436713 -0.008267690 0.008836687 -0.001911104 0.004599344 0.003883013 -0.000810672 -0.007493453 -0.000893113 -0.006674422 -0.001211558 0.000503790 -0.013918894 -0.003761711 0.007146895 0.015209686 0.024498334 -0.014909546 -0.006104357 0.003934213 -0.001479721 0.004760066 0.003641910 -0.003574538 0.005066429 0.008501400 -0.006006316 0.005879734 -0.005033564 0.002896620 0.002566180 0.005209981 -0.002324060 0.002379822 0.002033014 0.012887488 0.004558581 0.049601798 -0.024767664 -0.000751643 0.000061387 -0.004110328 -0.000255192 -0.002822154 -0.003459741 -0.001792481 0.004873450 0.001032281 0.000142491 0.003991475 -0.001777652 -0.000412548 0.002172716 -0.000890777 0.001893470 -0.000240837 -0.001742012 0.001705141 0.001835757 -0.000935101 -0.000223119 -0.000516153 -0.002201618 -0.000731276 -0.000139380 0.000369748 0.001475251 0.001190346 -0.002187826 -0.003281643 0.002177286 -0.000765263 -0.003675283 -0.012676133 0.006485264 -0.001275204 0.000359511 -0.000192940 0.002834138 0.002845140 -0.001798519 -0.002403034 0.003658153 0.000065056 -0.000933850 -0.003456757 0.000429451 0.005928796 0.000722967 -0.000691221 -0.001619392 -0.002952001 0.003232284 0.061989773 0.011578867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1208.49246353962 -1208.49248254688 -0.000019007255 -1208.49248223356 0.000000313321 -1208.49248270716 -0.000000473603 -1208.49248273903 -0.000000031874 -1208.49248275204 -0.000000013011 -1208.49248275263 -0.000000000589 -1208.49248275266 -0.000000000027 -1208.49248275268 -0.000000000021 -1208.49248275 9 1.203450641699e+03 -5.685961518352e+03 1.849581016566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696847 -18.813397 -18.768943 -14.010745 -10.038435 -9.959888 -9.953428 -9.931762 -9.928498 -9.922891 -9.921138 -9.911795 -9.910684 -9.909313 -9.896160 -9.894595 -9.893542 -9.891803 -9.175859 -7.001505 -6.988084 -6.987521 -1.018478 -0.938332 -0.865731 -0.798483 -0.764233 -0.736892 -0.716464 -0.686593 -0.669932 -0.659120 -0.614438 -0.592028 -0.573283 -0.550630 -0.541584 -0.516549 -0.499294 -0.476775 -0.459079 -0.441651 -0.421716 -0.414966 -0.411683 -0.404818 -0.396762 -0.389885 -0.382832 -0.380656 -0.375576 -0.366830 -0.361797 -0.352467 -0.349950 -0.335690 -0.331056 -0.323051 -0.312849 -0.309075 -0.304768 -0.290072 -0.287970 -0.280814 -0.277980 -0.276458 -0.258209 -0.243191 -0.232433 -0.219727 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2.970668 3.005628 3.075046 2.852755 2.889726 2.958765 2.983662 2.927107 2.698301 2.606626 2.653568 2.672862 2.749064 2.860197 2.740449 2.913897 2.805801 2.885309 2.773884 2.857566 2.772272 3.116890 2.843608 2.809854 2.915167 2.993262 4.368019 4.749686 5.212097 16.517015 16.581494 16.511480 34.877802 57.408336 57.399419 57.414753 57.411291 57.408775 57.409641 57.397828 57.402817 57.393719 57.385212 57.381745 57.379513 57.399886 57.384466 80.069983 105.854379 105.841702 561.972801 1.203450641699D+03 PT3703.900S 2017-11-17T00:33:56.000+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 36 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.009750 -0.415427 -0.205793 -0.162331 -0.403306 -0.398200 -0.398609 -0.395430 -0.404568 0.531028 -0.408961 -0.326201 0.562628 -0.341082 -0.362845 -0.509605 -0.707729 0.163481 0.178537 0.230659 0.236044 0.199377 0.195266 0.212068 0.213938 0.196459 0.217025 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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|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 -100.69685 -18.81340 -18.76894 -14.01075 -10.03843 -9.95989 -9.95343 -9.93176 -9.92850 -9.92289 -9.92114 -9.91180 -9.91068 -9.90931 -9.89616 -9.89459 -9.89354 -9.89180 -9.17586 -7.00150 -6.98808 -6.98752 -1.01848 -0.93833 -0.86573 -0.79848 -0.76423 -0.73689 -0.71646 -0.68659 -0.66993 -0.65912 -0.61444 -0.59203 -0.57328 -0.55063 -0.54158 -0.51655 -0.49929 -0.47678 -0.45908 -0.44165 -0.42172 -0.41497 -0.41168 -0.40482 -0.39676 -0.38989 -0.38283 -0.38066 -0.37558 -0.36683 -0.36180 -0.35247 -0.34995 -0.33569 -0.33106 -0.32305 -0.31285 -0.30908 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97471 1.01000 1.08723 0.92910 1.80054 1.78844 1.79854 0.22737 0.22862 0.22811 0.89612 0.73902 0.86440 0.90877 0.70768 0.90432 1.13239 0.85934 0.95714 0.88502 1.21148 1.17868 1.04966 0.45560 0.40371 0.27615 1.13254 0.85915 0.97641 0.85460 1.07248 1.06637 1.23648 0.38519 0.22590 0.42874 1.15919 0.83103 0.81210 0.76450 0.92679 0.95761 1.18135 0.07119 0.07789 0.37078 1.17433 0.81421 0.73108 0.64664 0.86991 0.82824 0.93296 0.08934 0.11477 0.21221 1.17434 0.81418 0.73157 0.64526 0.89895 0.85388 0.87434 0.10593 0.13804 0.16161 1.17429 0.81421 0.72321 0.63165 0.85962 0.89535 0.90432 0.06671 0.14001 0.18091 1.17429 0.81424 0.72476 0.61646 0.85593 0.88393 0.92192 0.05547 0.13627 0.19950 1.17430 0.81428 0.72388 0.61592 0.89451 0.85864 0.90149 0.18125 0.06856 0.17141 1.17437 0.81399 0.76154 0.31911 0.84278 0.90547 0.82660 -0.11694 -0.15252 0.09648 1.17447 0.81380 0.73697 0.74870 0.92421 0.77703 0.83288 0.10051 0.03622 0.19159 1.17434 0.81404 0.74804 0.54579 0.92334 0.90089 0.80352 0.03341 0.15203 0.24876 1.17437 0.81398 0.75226 0.39777 0.87557 0.89317 0.81917 -0.15054 -0.22964 0.11287 1.17426 0.81402 0.72254 0.65920 0.86623 0.89524 0.88805 0.07409 0.14859 0.09055 1.17434 0.81393 0.74846 0.55642 0.90808 0.91586 0.80438 0.04932 0.17006 0.23010 1.17438 0.81400 0.74938 0.57022 0.91904 0.90476 0.79219 0.15086 0.18594 0.22819 1.17425 0.81434 0.72588 0.70080 0.92138 0.93891 0.84509 0.21159 0.23310 0.12801 1.17472 0.81384 0.81073 0.26064 0.74126 0.88185 0.78618 0.16676 0.09739 0.08717 0.51186 0.30319 0.51609 0.25024 0.51447 0.24483 0.51213 0.29139 0.51348 0.29137 0.51188 0.27702 0.51130 0.27271 0.51337 0.29113 0.51533 0.26474 0.51300 0.29767 0.51722 0.23526 0.51311 0.23789 0.50837 0.20821 0.51587 0.25029 0.50963 0.26048 0.50884 0.24834 0.51036 0.26778 0.47322 0.15165 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060816 -0.409172 -0.237875 -0.152414 -0.413673 -0.398095 -0.390267 -0.382751 -0.404254 0.529115 -0.336375 -0.344161 0.541011 -0.332764 -0.370949 -0.488964 -0.693342 0.179452 0.184954 0.233673 0.240702 0.196480 0.195152 0.211102 0.215991 0.195496 0.219934 0.189330 0.247524 0.248997 0.283419 0.233837 0.229890 0.242825 0.221857 0.375131 0.00000 -5.81342825e-01 1.10095326e+00 -7.12512242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4776 2.7983 -1.8110 3.6461 -102.3865 -114.6417 -113.0136 3.2984 -0.7857 4.0602 7.6274 -4.6278 -2.9996 3.2984 -0.7857 4.0602 17.2478 57.1380 -36.9215 -5.9367 31.6606 -38.4670 27.7867 4.0617 -17.4929 16.5908 -6768.7110 -1162.1331 -631.9639 -15.2956 -225.0617 -30.6665 68.4666 -104.9490 101.1041 -1405.6882 -1179.0590 -294.9757 127.2004 -27.4127 -68.8413 0 -1208.4924828 4.409E-9 1.837E-5 5.6708005,-3.4406414,-2.2301591,2.4523121,-0.5841176,3.0186414 C01 [X(C14H18Cl1N1O2)] -0.5813428 1.1009533 -0.7125122 @ -0.000020330 -0.000039481 0.000028846 -0.000011497 -0.000038999 0.000046384 -0.000022034 0.000049625 -0.000011645 0.000014641 0.000016959 0.000022735 -0.000005156 0.000008607 -0.000025115 -0.000019512 -0.000023902 -0.000032154 0.000008627 -0.000010040 -0.000012442 0.000002400 0.000020993 -0.000006899 0.000010938 0.000002618 -0.000003717 -0.000025444 -0.000005956 0.000025679 0.000040228 0.000088043 -0.000039275 0.000000792 -0.000002802 -0.000011610 0.000019065 0.000020167 -0.000000383 -0.000034786 -0.000016008 -0.000017354 -0.000014146 -0.000040083 0.000020610 0.000000231 -0.000017306 0.000003076 0.000003123 -0.000000070 0.000003428 0.000045274 -0.000035698 -0.000004720 0.000007405 -0.000000565 -0.000004462 0.000005527 0.000001991 -0.000007408 0.000002686 0.000001137 0.000008821 0.000001358 -0.000004831 0.000010824 0.000003461 0.000005459 -0.000008549 -0.000005212 0.000007803 -0.000002361 -0.000001925 0.000003118 0.000002663 -0.000003181 -0.000004013 0.000006074 -0.000004363 0.000003666 -0.000003488 -0.000001234 -0.000003024 -0.000001043 0.000005860 -0.000000628 -0.000008953 0.000002852 0.000003367 0.000008308 -0.000002768 0.000005545 0.000005419 -0.000000677 -0.000003587 -0.000004940 0.000000555 0.000004622 0.000000746 -0.000002901 0.000006444 0.000006170 -0.000001153 0.000000937 0.000003796 0.000001299 -0.000004109 0.000002939 249.60829999999987 AuxInfo=1/0/N:17,9,7,8,16,12,5,6,15,14,13,11,10,18,1,4,2,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:36ClOO1NCCCCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;;s13;s11s13;s12s13;s14;s2s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000213514 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:17,9,7,8,16,12,5,6,15,14,13,11,10,18,1,4,2,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:36ClOO1NCCCCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;;s13;s11s13;s12s13;s14;s2s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7631.inp" -scrdir="/scratch/" chk=000213514-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 000213514 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000396 0.000076 0.070420 0.023639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.523583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.4373942485 224 516 224 71 71 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 36 36 36 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 0 249.60829999999987 AuxInfo=1/0/N:17,9,7,8,16,12,5,6,15,14,13,11,10,18,1,4,2,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:36ClOO1NCCCCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;;s13;s11s13;s12s13;s14;s2s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.580318 0.000000 5.384788 2.320878 0.000000 3.150764 7.114849 6.912045 0.000000 4.552182 8.009788 8.066420 1.480354 0.000000 3.268203 7.617142 7.354302 1.490246 2.473746 0.000000 5.139796 9.465135 9.344712 2.483587 1.544970 2.930342 0.000000 4.016228 9.124886 8.718653 2.498092 2.951899 1.540862 2.534518 0.000000 5.237250 9.910461 9.731396 2.935225 2.552661 2.536111 1.545363 1.545710 0.000000 2.839269 5.779046 5.597790 1.415409 2.486407 2.502032 3.769310 3.782731 4.347752 0.000000 1.835012 5.243944 4.556488 2.499076 3.792164 3.175527 4.871551 4.396723 5.296354 1.429790 0.000000 4.129659 5.211462 5.530232 2.484083 2.907697 3.629596 4.414616 4.933879 5.207541 1.428360 2.415022 0.000000 4.102070 3.294712 3.221351 4.312375 5.171708 5.211534 6.559286 6.589904 7.243043 2.897136 2.445863 2.456177 0.000000 5.317818 2.422261 2.484941 5.847185 6.663501 6.716721 8.063531 8.105940 8.777835 4.432151 3.857165 3.865864 1.535267 0.000000 2.762493 4.075511 3.257848 3.790915 4.947514 4.498835 6.150626 5.785187 6.662528 2.489964 1.402464 2.809065 1.418646 2.569924 0.000000 4.622285 4.034437 4.523483 3.779373 4.299830 4.837185 5.790396 6.209468 6.594055 2.483308 2.791966 1.408615 1.413373 2.566157 2.429672 0.000000 5.653185 3.641052 2.973954 6.569232 7.366372 7.551553 8.647149 8.805485 9.476648 5.204221 4.467922 4.793651 2.561688 1.550654 3.185999 3.609561 0.000000 5.593711 1.402283 1.251134 6.538856 7.536681 7.126189 8.919395 8.563933 9.418605 5.159902 4.381532 4.797332 2.498459 1.527030 3.060310 3.628870 2.520987 0.000000 5.296480 7.992376 8.340438 2.155381 1.118841 2.786353 2.183289 3.392461 2.849149 2.967061 4.362627 3.046600 5.455378 6.904724 5.414377 4.417755 7.787384 7.712177 0.000000 4.852008 7.886916 7.974022 2.111853 1.104283 3.416016 2.180277 3.937610 3.504835 2.615736 3.887248 2.685401 4.900156 6.309424 4.858383 3.947352 6.878097 7.364901 1.795893 0.000000 2.554851 7.165432 6.681753 2.125412 3.415701 1.100065 3.929482 2.184531 3.496768 2.633203 2.788517 3.890427 4.957736 6.390396 4.039915 4.876911 7.207417 6.611852 3.774198 4.225973 0.000000 4.177962 7.574305 7.615677 2.134382 2.741897 1.117647 3.333662 2.181895 2.810347 2.961266 3.799281 3.754354 5.485213 6.951184 4.978276 4.953179 7.964505 7.286520 2.583294 3.743837 1.789748 0.000000 6.210446 10.168063 10.202954 3.432336 2.173585 3.927590 1.107180 3.503314 2.196260 4.613205 5.814018 5.008397 7.281493 8.748504 7.025069 6.366919 9.331728 9.688307 2.471779 2.519514 4.970991 4.141795 0.000000 4.855186 9.691841 9.339105 2.759864 2.168055 3.346413 1.106978 2.818053 2.180477 3.931378 4.816361 4.715427 6.617963 8.092338 6.089031 6.002757 8.487397 8.998683 3.088325 2.462715 4.166375 4.024708 1.787517 0.000000 3.575488 9.341280 8.678899 2.775603 3.369702 2.166323 2.826966 1.106520 2.187245 3.945228 4.310301 5.227437 6.648701 8.135211 5.700013 6.426397 8.655190 8.627035 4.077452 4.166562 2.484741 3.089248 3.849185 2.659950 0.000000 4.570047 9.613027 9.197470 3.446862 3.946434 2.172459 3.501959 1.106868 2.195241 4.628275 5.119669 5.777066 7.325020 8.811806 6.466566 7.008406 9.580468 9.115987 4.201657 4.980571 2.519047 2.487550 4.357037 3.841185 1.787944 0.000000 5.931547 10.966333 10.687758 3.933317 3.512797 3.502003 2.190767 2.195135 1.106106 5.346679 6.207843 6.247079 8.240652 9.773712 7.594021 7.627977 10.393673 10.426098 3.857359 4.344717 4.348781 3.829622 2.553995 2.501992 2.513110 2.562330 0.000000 5.905637 9.971559 10.020062 3.362194 2.841429 2.823062 2.181860 2.180757 1.110146 4.696186 5.763850 5.367681 7.524480 9.043893 7.073768 6.758263 9.888886 9.631164 2.684966 3.853043 3.829084 2.639262 2.501224 3.094003 3.097503 2.494613 1.780771 0.000000 5.011114 5.938215 6.516435 2.710848 2.572480 3.842577 4.103155 5.021747 4.985671 2.177257 3.413985 1.094086 3.437470 4.728478 3.902709 2.163004 5.675653 5.693711 2.412768 2.291943 4.358154 3.769851 4.488154 4.583579 5.459306 5.872893 6.024480 4.995134 0.000000 6.207921 2.410612 3.300512 6.278643 6.905833 7.211154 8.374306 8.631607 9.161217 4.890219 4.597306 4.021245 2.151913 1.103493 3.452578 2.615189 2.186191 2.132341 7.013926 6.481563 7.007504 7.320917 8.951762 8.493244 8.757827 9.358034 10.187722 9.333635 4.685284 0.000000 2.846348 4.117409 2.686217 4.660828 5.905543 5.206988 7.004292 6.408789 7.427070 3.469229 2.162749 3.903933 2.186132 2.783924 1.095059 3.429730 3.089385 2.907920 6.426426 5.845689 4.572455 5.752359 7.930300 6.849940 6.207148 7.009202 8.302099 7.897405 4.997645 3.834079 0.000000 5.718390 4.027328 4.972459 4.650415 4.924893 5.726734 6.442001 7.088558 7.324308 3.465481 3.888329 2.167648 2.175790 2.769668 3.427766 1.096445 3.831700 3.893740 4.882626 4.464808 5.853671 5.714003 6.876097 6.724276 7.374292 7.889217 8.365836 7.392371 2.476990 2.357979 4.344515 0.000000 5.789600 4.492500 4.024759 6.381785 7.005242 7.525326 8.243548 8.696836 9.219550 5.086714 4.546892 4.589412 2.781700 2.186618 3.472799 3.501196 1.103438 3.478622 7.477048 6.379205 7.318803 7.981369 8.846058 8.031911 8.517635 9.561153 10.102692 9.669403 5.372468 2.547178 3.596371 3.649102 0.000000 5.081749 4.093887 2.748664 6.506905 7.453251 7.388334 8.627377 8.565810 9.366746 5.200187 4.216867 5.092335 2.851955 2.197778 2.953862 4.094771 1.103025 2.763651 7.982018 7.046412 6.928473 7.912797 9.400402 8.375317 8.307513 9.301463 10.232484 9.863815 6.075114 3.103927 2.524892 4.555637 1.791766 0.000000 6.685855 3.719976 3.202182 7.648430 8.421562 8.612037 9.725748 9.890975 10.563686 6.269783 5.536742 5.776368 3.521470 2.203713 4.213642 4.506653 1.104944 2.794550 8.797422 7.909951 8.245628 8.982861 10.385736 9.576505 9.750931 10.648037 11.490095 10.950420 6.606499 2.517324 4.013780 4.544400 1.793914 1.786057 0.000000 6.931268 0.996455 2.393805 7.685261 8.666941 8.028658 10.088227 9.529597 10.411671 6.398660 5.770305 5.964689 4.082317 3.288545 4.639694 4.885038 4.388789 1.968776 8.631604 8.635417 7.480375 7.954644 10.835575 10.329123 9.754629 9.922595 11.459260 10.450230 6.707945 3.394009 4.528962 4.951752 5.327016 4.681129 4.393671 0.000000 C14H18ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:17,9,7,8,16,12,5,6,15,14,13,11,10,18,1,4,2,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,18.1/rA:36ClOO1NCCCCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s10;;s13;s11s13;s12s13;s14;s2s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8223636 0.1761323 0.1618189 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= 11026 NPrTT= 55046 LenC2= 9601 LenP2D= 30640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.10448690180 -1208.10659199262 -0.002105090820 -1208.36986495146 -0.263272958847 -1208.02027408260 0.349590868868 -1208.45447777476 -0.434203692160 -1208.48746841745 -0.032990642698 -1208.49221197106 -0.004743553604 -1208.49232170771 -0.000109736651 -1208.49233412963 -0.000012421923 -1208.49233716415 -0.000003034514 -1208.49243907275 -0.000101908605 -1208.49243940116 -0.000000328414 -1208.49243928756 0.000000113609 -1208.49243949000 -0.000000202442 -1208.49243949506 -0.000000005060 -1208.49243949551 -0.000000000454 -1208.49243949559 -0.000000000080 -1208.49243949563 -0.000000000039 -1208.49243950 18 1.203450814038e+03 -5.685962023004e+03 1.849581375222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238467. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.30D+02 1.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.21D+02 3.05D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.43D-01 6.39D-02. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.10D-04 1.08D-03. 64 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.12D-08 2.04D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.74D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.13D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.589 -4.483 168.342 -4.569 -3.706 121.113 384.645 -13.108 350.587 -7.313 -25.795 195.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2533.100S 2017-11-17T00:44:46.000+01:00 -100.69682 -18.81340 -18.76894 -14.01074 -10.03844 -9.95989 -9.95343 -9.93176 -9.92850 -9.92289 -9.92113 -9.91179 -9.91068 -9.90931 -9.89616 -9.89460 -9.89353 -9.89181 -9.17584 -7.00149 -6.98806 -6.98750 -1.01848 -0.93833 -0.86573 -0.79848 -0.76423 -0.73689 -0.71647 -0.68659 -0.66993 -0.65912 -0.61444 -0.59203 -0.57328 -0.55063 -0.54158 -0.51655 -0.49930 -0.47678 -0.45908 -0.44165 -0.42171 -0.41497 -0.41168 -0.40482 -0.39676 -0.38989 -0.38283 -0.38065 -0.37557 -0.36683 -0.36180 -0.35247 -0.34994 -0.33569 -0.33105 -0.32305 -0.31285 -0.30907 -0.30477 -0.29007 -0.28797 -0.28082 -0.27798 -0.27645 -0.25819 -0.24319 -0.23243 -0.21972 -0.16899 -0.05913 -0.04365 -0.02986 -0.01165 0.03665 0.08272 0.08426 0.09116 0.09361 0.09929 0.10544 0.11082 0.11467 0.12013 0.12312 0.12777 0.14701 0.15400 0.16030 0.16376 0.16448 0.16866 0.17208 0.17271 0.17942 0.18178 0.19040 0.19683 0.19835 0.20547 0.21056 0.21706 0.22766 0.22847 0.23503 0.23983 0.25040 0.26330 0.26769 0.27929 0.28676 0.28972 0.29481 0.31182 0.31374 0.32083 0.33010 0.34130 0.34481 0.34903 0.35344 0.36266 0.36596 0.37657 0.38282 0.39153 0.39460 0.40546 0.41072 0.41882 0.41989 0.43418 0.43865 0.44251 0.44628 0.46268 0.46852 0.47657 0.48572 0.49143 0.50341 0.50692 0.52528 0.54648 0.55045 0.56618 0.57494 0.60948 0.61089 0.62514 0.64094 0.64387 0.67074 0.69679 0.70319 0.72565 0.73882 0.75057 0.78464 0.80214 0.81055 0.82287 0.82961 0.84539 0.85470 0.87150 0.89768 0.91340 0.92819 0.94357 0.96195 0.96951 0.97954 0.99968 1.00632 1.01486 1.02966 1.05419 1.05715 1.08055 1.09757 1.10380 1.11754 1.12275 1.13114 1.15566 1.16329 1.17296 1.18130 1.18844 1.21943 1.25889 1.27193 1.32535 1.35960 1.38907 1.45489 1.48274 1.59391 1.61190 1.70138 5.89800 5.92274 5.95593 8.85819 22.29325 22.44270 22.50063 22.54885 22.57267 22.58055 22.60608 22.61910 22.65441 22.66705 22.67254 22.67437 22.72844 22.79285 31.58534 41.45049 41.53675 217.76359 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060827 -0.409136 -0.237852 -0.152460 -0.413697 -0.398008 -0.390367 -0.382713 -0.404267 0.529276 -0.336432 -0.344203 0.540806 -0.332511 -0.370872 -0.488878 -0.693351 0.179303 0.184973 0.233671 0.240624 0.196469 0.195168 0.211119 0.215991 0.195485 0.219947 0.189355 0.247536 0.248947 0.283404 0.233806 0.229881 0.242830 0.221844 0.375141 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 Cl O O N C C C C C C C C C C C C C C -0.060827 -0.033995 -0.237852 -0.152460 0.004947 0.039085 0.015920 0.028763 0.005035 0.529276 -0.336432 -0.096666 0.540806 -0.083564 -0.087469 -0.255072 0.001203 0.179303 0.00000 -5.67503532e-01 -1.26626530e+00 3.64020167e-01 2.50588960e+02 -4.48266534e+00 1.68341782e+02 -4.56917397e+00 -3.70640260e+00 1.21112839e+02 -9.9070 -0.2869 -0.0026 -0.0021 -0.0019 7.7531 22.1598 35.8127 45.1661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5225 35.5105 45.0620 59.6924 78.7253 106.5799 123.9676 171.2691 182.2450 205.2336 214.3426 240.3934 251.9770 265.1208 287.1749 319.4631 375.9648 382.7629 393.5404 426.3101 439.8634 450.1614 488.9022 499.2603 550.3621 597.0977 612.2725 627.5587 660.9738 678.9734 719.2584 744.2814 796.7134 805.2645 817.6452 835.8339 847.1210 853.3208 897.8906 913.8578 925.3592 943.9411 955.3761 995.1116 1013.2787 1032.9623 1038.5590 1061.3091 1072.5573 1081.5646 1097.0408 1123.5582 1131.3462 1150.7005 1154.2984 1198.6865 1219.4158 1235.5480 1241.0471 1261.2058 1264.8548 1274.3142 1288.6023 1332.3604 1338.9168 1341.9887 1346.9121 1353.1333 1358.7133 1371.1910 1378.2946 1389.7170 1410.0267 1451.6745 1460.6248 1464.6409 1466.9711 1468.7108 1475.2321 1475.8274 1496.6223 1547.9236 1614.9114 1657.8948 2866.9903 2881.8090 2966.8202 2986.8497 2992.0993 2992.5768 3036.0372 3045.9840 3046.5839 3051.2706 3059.4011 3090.4942 3093.1074 3105.1343 3126.8050 3150.5458 3160.1960 3504.1160 5.6555 5.2289 5.7482 4.5932 4.3903 4.9610 4.2043 4.5552 4.1549 3.5705 1.0677 4.2999 2.7420 2.6821 2.9707 4.8320 2.0815 4.9102 4.6350 4.3949 2.8934 3.5019 2.2713 4.3435 2.5712 2.8389 2.9460 1.9018 4.9862 2.8259 4.0792 5.1169 2.6068 1.4826 1.7728 2.5572 2.7997 1.5358 1.4585 2.3967 3.3262 1.4007 1.3161 2.3577 2.8517 2.4407 2.5270 1.9591 1.5945 1.4819 2.2972 3.0994 2.1417 1.3159 1.3974 1.7148 1.9317 1.4958 1.5871 1.3187 1.3089 1.1695 1.9344 1.2976 1.6244 1.7488 1.6598 1.5468 1.5335 2.3829 1.6781 1.2034 3.2442 1.0902 1.0892 1.1137 1.0889 1.0542 1.0878 1.0782 2.8211 6.4341 6.9345 8.1046 1.0702 1.0724 1.0637 1.0609 1.0607 1.0355 1.0962 1.0936 1.0852 1.0994 1.1031 1.1000 1.0889 1.1007 1.0889 1.0923 1.0942 1.0638 0.0014 0.0039 0.0069 0.0096 0.0160 0.0332 0.0381 0.0787 0.0813 0.0886 0.0289 0.1464 0.1026 0.1111 0.1443 0.2905 0.1733 0.4238 0.4229 0.4706 0.3298 0.4181 0.3199 0.6379 0.4589 0.5963 0.6507 0.4413 1.2835 0.7676 1.2433 1.6701 0.9749 0.5664 0.6983 1.0526 1.1837 0.6589 0.6928 1.1793 1.6781 0.7353 0.7078 1.3756 1.7251 1.5344 1.6059 1.3002 1.0807 1.0213 1.6289 2.3053 1.6151 1.0266 1.0970 1.4517 1.6924 1.3454 1.4402 1.2359 1.2338 1.1189 1.8925 1.3572 1.7158 1.8556 1.7741 1.6686 1.6680 2.6397 1.8782 1.3693 3.8003 1.3536 1.3692 1.4077 1.3807 1.3398 1.3949 1.3836 3.7230 9.0832 10.6553 13.1249 5.1826 5.2473 5.5163 5.5765 5.5951 5.4638 5.9532 5.9783 5.9347 6.0306 6.0833 6.1904 6.1379 6.2528 6.2724 6.3879 6.4384 7.6960 0.0293 0.7980 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