Gaussian 09 GINC-KIMIK2034 CBGUSER 000258322 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.11079999999976 0 1 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,7,8,9,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22333.inp" -scrdir="/scratch/" chk=000258322.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 000258322 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 7 8 11 9 10 12 9 25 26 10 27 28 29 30 31 32 13 14 15 17 16 18 19 33 20 34 21 35 22 36 23 37 24 38 23 39 24 40 1.724 1.724 1.2188 1.2188 1.4835 1.4902 1.4096 1.4835 1.4903 1.4097 1.5473 1.1114 1.1148 1.5414 1.1127 1.1177 1.1114 1.1148 1.1127 1.1177 1.5001 1.5001 1.4015 1.4012 1.4015 1.4012 1.3971 1.0917 1.3971 1.0917 1.3974 1.0914 1.3974 1.0914 1.3977 1.0904 1.3977 1.0904 1.3975 1.0904 1.3975 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 9 9 10 5 5 5 9 9 25 5 5 5 10 10 27 6 6 6 7 7 29 6 6 6 8 8 31 3 3 5 4 4 6 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 10 12 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 13 13 6 14 14 15 17 17 16 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 19 21 21 20 22 22 113.3684 122.5858 118.0783 113.3598 122.573 118.0692 111.1375 111.0016 107.8274 110.0423 110.1965 106.5074 111.5292 108.0361 109.3387 110.7767 110.0163 107.0146 111.1402 111.0007 107.8251 110.0441 110.1961 106.5062 111.5315 108.034 109.3379 110.7771 110.0157 107.0153 120.1422 122.8224 116.856 120.1428 122.8228 116.8542 120.0514 119.1204 120.7575 120.0519 119.1201 120.7573 119.8395 120.0887 120.0704 119.8396 120.0888 120.0703 119.8267 120.1785 119.9905 119.8268 120.1781 119.9907 118.6826 120.6837 120.6324 118.6826 120.6834 120.6327 118.6942 120.667 120.6364 118.6942 120.6673 120.636 118.9011 118.9072 122.1917 118.9014 118.9069 122.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 5 5 4 4 6 6 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 9 25 26 9 25 26 10 27 28 10 27 28 3 13 3 13 7 29 30 7 29 30 8 31 32 8 31 32 4 14 4 14 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 15 17 15 17 16 18 16 18 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 -53.9305 -176.7506 66.9433 98.2846 -24.5355 -140.8415 53.1338 -68.8376 175.0321 -100.4322 137.5965 21.4662 -162.1695 22.5625 -11.1818 173.5502 -53.9411 -176.7648 66.9324 98.2058 -24.6179 -140.9207 53.1441 -68.8278 175.0426 -100.3558 137.6723 21.5427 -162.1209 22.6207 -11.2044 173.5372 53.3703 176.7433 -66.0979 176.7413 -59.8857 57.2731 -66.0992 57.2738 174.4326 -51.4917 68.8827 -172.9978 68.8836 -170.742 -52.6225 -172.9977 -52.6233 65.4961 -104.2147 72.7503 70.9154 -112.1195 -104.2478 72.7178 70.8725 -112.162 177.7891 -1.7829 0.8744 -178.6976 -177.9884 1.251 -1.0453 178.1941 177.7893 -1.7835 0.8742 -178.6987 -177.989 1.2503 -1.0455 178.1938 -0.1631 -179.7521 179.409 -0.18 -0.1627 -179.7518 179.4102 -0.1788 0.4984 179.9335 -178.7425 0.6926 0.4988 179.9337 -178.7419 0.693 179.6638 -0.3815 -0.747 179.2078 179.6637 -0.3816 -0.747 179.2077 -179.8321 0.2131 0.7327 -179.2221 -179.8325 0.2128 0.7324 -179.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85628 LenC2= 13803 LenP2D= 42898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.61D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00482 0.00526 0.00678 0.00790 0.01040 0.01437 0.01533 0.01637 0.01685 0.01763 0.02018 0.02085 0.02092 0.02100 0.02104 0.02114 0.02115 0.02120 0.02121 0.02122 0.02123 0.02123 0.02124 0.02124 0.02141 0.02158 0.02715 0.02739 0.03669 0.04459 0.04613 0.04653 0.05344 0.05671 0.05957 0.06136 0.08229 0.08432 0.08958 0.08995 0.09039 0.09257 0.10100 0.12638 0.15600 0.15990 0.15995 0.15996 0.15999 0.15999 0.16004 0.16024 0.16081 0.17052 0.19496 0.21999 0.22059 0.22907 0.22971 0.23038 0.23969 0.24023 0.24161 0.24246 0.24861 0.24987 0.24998 0.24999 0.25513 0.26342 0.26955 0.27887 0.28832 0.31597 0.31802 0.31923 0.32018 0.32095 0.32101 0.32288 0.32315 0.32382 0.32457 0.32483 0.32610 0.33154 0.33739 0.33874 0.34614 0.34652 0.34653 0.34680 0.34766 0.34767 0.34768 0.34923 0.38696 0.41816 0.41865 0.41894 0.42020 0.44086 0.44818 0.45537 0.45728 0.46036 0.46084 0.46092 0.46268 0.47614 0.50177 0.90190 0.95915 RFO step: Lambda=-3.30298257D-07. 1 2 3 0.00201559 0.00000330 0.00000000 0.00000281 0.00000242 0.00000242 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.44208 3.44209 2.40756 2.40756 2.79073 2.80223 2.64220 2.79075 2.80225 2.64221 2.93935 2.07950 2.09523 2.91659 2.09191 2.08150 2.07948 2.09525 2.09191 2.08151 2.85122 2.85124 2.68176 2.68007 2.68178 2.68006 2.66809 2.07038 2.66809 2.07038 2.66514 2.06834 2.66514 2.06834 2.66186 2.06672 2.66186 2.06672 2.66374 2.06676 2.66373 2.06675 1.98430 2.19403 2.07420 1.98435 2.19416 2.07416 1.93365 1.92219 1.91255 1.89782 1.90122 1.89584 1.93587 1.89855 1.88151 1.91156 1.92321 1.91271 1.93365 1.92223 1.91260 1.89777 1.90119 1.89584 1.93594 1.89856 1.88148 1.91153 1.92320 1.91269 2.12037 2.09531 2.06685 2.12027 2.09525 2.06693 2.13904 2.06002 2.07863 2.13906 2.06001 2.07860 2.10772 2.09673 2.07810 2.10773 2.09677 2.07804 2.10898 2.07491 2.09911 2.10899 2.07491 2.09909 2.07147 2.10878 2.10290 2.07148 2.10878 2.10289 2.07137 2.10952 2.10223 2.07138 2.10952 2.10223 2.07701 2.07851 2.12760 2.07702 2.07851 2.12759 -0.94692 -3.04727 1.15140 1.92628 -0.17407 -2.25858 0.94954 -1.15396 3.05648 -1.94369 2.23600 0.16325 -2.76052 0.42022 0.10018 -3.00227 -0.94673 -3.04704 1.15159 1.92704 -0.17327 -2.25783 0.94938 -1.15413 3.05634 -1.94440 2.23528 0.16256 -2.76142 0.42139 0.09988 -3.00050 0.92103 3.03584 -1.18407 3.03583 -1.13254 0.93073 -1.18404 0.93077 2.99405 -0.92032 1.17548 -3.00242 1.17544 -3.01195 -0.90666 -3.00241 -0.90661 1.19868 -2.34414 0.68380 0.75889 -2.49635 -2.34203 0.68575 0.75896 -2.49644 3.04595 -0.05688 0.01916 -3.08366 -3.06794 0.05245 -0.03596 3.08444 3.04599 -0.05676 0.01937 -3.08338 -3.06797 0.05253 -0.03614 3.08436 0.00972 -3.12310 3.11295 -0.01987 0.00963 -3.12311 3.11279 -0.01995 0.02322 -3.13008 -3.09688 0.03300 0.02326 -3.13004 -3.09694 0.03294 3.13104 -0.02302 -0.01930 3.10983 3.13102 -0.02308 -0.01939 3.10970 3.13583 0.00671 0.00590 -3.12322 3.13587 0.00680 0.00594 -3.12314 0.00004 0.00004 -0.00010 -0.00009 0.00005 0.00002 0.00010 0.00002 0.00001 0.00007 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00005 0.00014 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 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-0.00010 -0.00016 -0.00001 -0.00013 -0.00019 -0.00005 -0.00002 -0.00008 0.00006 -0.00008 -0.00052 -0.00214 -0.00258 -0.00367 -0.00386 -0.00174 -0.00193 -0.00021 -0.00002 0.00026 0.00045 0.00022 0.00037 -0.00022 -0.00007 -0.00018 -0.00007 0.00003 0.00013 0.00022 0.00027 0.00002 0.00006 -0.00018 -0.00021 -0.00037 -0.00040 -0.00009 -0.00018 -0.00020 -0.00029 0.00011 0.00004 -0.00004 -0.00011 -0.00001 -0.00005 -0.00005 -0.00010 0.00018 0.00007 0.00021 0.00010 0.00013 0.00010 0.00021 0.00019 -0.00015 -0.00003 -0.00008 0.00003 -0.00008 -0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00021 0.00007 0.00019 0.00015 0.00004 0.00014 0.00002 0.00001 -0.00002 0.00010 -0.00004 -0.00001 0.00005 -0.00003 -0.00004 -0.00002 -0.00007 -0.00012 0.00006 -0.00007 0.00003 -0.00006 0.00000 -0.00004 0.00001 -0.00003 0.00005 -0.00002 0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00006 -0.00002 -0.00006 -0.00002 -0.00020 -0.00037 -0.00024 -0.00016 -0.00058 -0.00008 0.00006 0.00006 -0.00008 -0.00009 0.00007 -0.00002 0.00006 -0.00015 0.00007 0.00005 -0.00013 0.00012 0.00008 -0.00001 -0.00010 0.00001 0.00007 -0.00004 0.00000 -0.00016 0.00008 0.00006 -0.00010 0.00013 -0.00018 -0.00006 0.00014 0.00005 0.00009 -0.00007 0.00003 -0.00010 0.00006 -0.00010 0.00001 0.00010 -0.00004 -0.00005 0.00008 -0.00007 -0.00007 0.00014 -0.00002 -0.00006 0.00008 -0.00004 -0.00003 0.00006 -0.00006 0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00006 0.00004 0.00001 -0.00006 0.00005 0.00002 -0.00006 -0.00005 0.00011 -0.00005 -0.00006 0.00012 0.00003 0.00007 0.00011 -0.00350 -0.00346 -0.00342 0.00008 0.00009 0.00000 0.00337 0.00338 0.00328 0.00231 0.00519 -0.00138 0.00150 -0.00001 -0.00006 0.00006 -0.00355 -0.00360 -0.00348 0.00009 0.00012 0.00001 0.00344 0.00348 0.00337 0.00387 0.00191 0.00016 -0.00181 0.00005 0.00008 0.00008 0.00010 0.00014 0.00014 0.00007 0.00010 0.00010 -0.00028 -0.00045 -0.00031 -0.00041 -0.00058 -0.00044 -0.00032 -0.00048 -0.00035 0.00143 0.00132 -0.00141 -0.00152 -0.00293 -0.00272 -0.00100 -0.00079 0.00013 0.00033 0.00024 0.00045 -0.00009 0.00010 -0.00020 0.00000 0.00016 0.00025 -0.00005 0.00004 -0.00008 -0.00002 0.00012 0.00017 -0.00015 -0.00013 -0.00036 -0.00034 -0.00004 -0.00010 -0.00013 -0.00020 0.00006 0.00006 -0.00014 -0.00014 -0.00009 -0.00006 -0.00015 -0.00012 0.00012 0.00001 0.00010 -0.00001 0.00005 0.00006 0.00011 0.00012 -0.00007 0.00004 -0.00007 0.00004 0.00001 0.00000 -0.00002 -0.00003 3.44210 3.44210 2.40754 2.40754 2.79095 2.80230 2.64239 2.79090 2.80229 2.64235 2.93938 2.07951 2.09520 2.91670 2.09187 2.08148 2.07953 2.09521 2.09187 2.08149 2.85115 2.85112 2.68182 2.68000 2.68180 2.68000 2.66810 2.07034 2.66810 2.07035 2.66518 2.06833 2.66518 2.06833 2.66187 2.06669 2.66187 2.06669 2.66368 2.06673 2.66367 2.06673 1.98410 2.19366 2.07396 1.98418 2.19358 2.07407 1.93371 1.92225 1.91247 1.89772 1.90129 1.89582 1.93593 1.89839 1.88158 1.91160 1.92308 1.91283 1.93372 1.92221 1.91249 1.89778 1.90127 1.89580 1.93594 1.89840 1.88156 1.91159 1.92310 1.91282 2.12019 2.09524 2.06699 2.12032 2.09534 2.06686 2.13907 2.05992 2.07868 2.13897 2.06002 2.07870 2.10768 2.09667 2.07818 2.10766 2.09670 2.07818 2.10896 2.07485 2.09919 2.10896 2.07488 2.09915 2.07142 2.10881 2.10292 2.07143 2.10881 2.10292 2.07132 2.10956 2.10224 2.07131 2.10957 2.10225 2.07695 2.07846 2.12771 2.07696 2.07845 2.12771 -0.94689 -3.04720 1.15151 1.92278 -0.17753 -2.26200 0.94962 -1.15387 3.05648 -1.94033 2.23938 0.16654 -2.75821 0.42541 0.09880 -3.00077 -0.94674 -3.04710 1.15165 1.92349 -0.17687 -2.26131 0.94946 -1.15401 3.05635 -1.94096 2.23875 0.16593 -2.75755 0.42330 0.10003 -3.00231 0.92108 3.03592 -1.18399 3.03593 -1.13241 0.93087 -1.18397 0.93087 2.99415 -0.92061 1.17503 -3.00273 1.17503 -3.01253 -0.90710 -3.00273 -0.90709 1.19834 -2.34271 0.68513 0.75747 -2.49787 -2.34496 0.68304 0.75796 -2.49723 3.04607 -0.05654 0.01941 -3.08321 -3.06804 0.05255 -0.03615 3.08444 3.04615 -0.05651 0.01932 -3.08334 -3.06805 0.05251 -0.03602 3.08454 0.00957 -3.12323 3.11259 -0.02021 0.00959 -3.12321 3.11266 -0.02015 0.02328 -3.13003 -3.09702 0.03286 0.02317 -3.13010 -3.09709 0.03282 3.13116 -0.02301 -0.01919 3.10982 3.13107 -0.02301 -0.01928 3.10982 3.13576 0.00675 0.00583 -3.12317 3.13588 0.00680 0.00592 -3.12317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000026 0.008495 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.291981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 7 8 11 9 10 12 9 25 26 10 27 28 29 30 31 32 13 14 15 17 16 18 19 33 20 34 21 35 22 36 23 37 24 38 23 39 24 40 1.8215 1.8215 1.274 1.274 1.4768 1.4829 1.3982 1.4768 1.4829 1.3982 1.5554 1.1004 1.1087 1.5434 1.107 1.1015 1.1004 1.1088 1.107 1.1015 1.5088 1.5088 1.4191 1.4182 1.4191 1.4182 1.4119 1.0956 1.4119 1.0956 1.4103 1.0945 1.4103 1.0945 1.4086 1.0937 1.4086 1.0937 1.4096 1.0937 1.4096 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 9 9 10 5 5 5 9 9 25 5 5 5 10 10 27 6 6 6 7 7 29 6 6 6 8 8 31 3 3 5 4 4 6 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 10 12 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 13 13 6 14 14 15 17 17 16 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 19 21 21 20 22 22 113.6921 125.7087 118.8429 113.6946 125.7163 118.8404 110.7902 110.1334 109.5812 108.7369 108.9319 108.6234 110.9173 108.7788 107.8025 109.5242 110.1916 109.5903 110.7897 110.1355 109.5837 108.7344 108.9303 108.6234 110.921 108.7796 107.801 109.5226 110.1914 109.5891 121.4881 120.0523 118.4215 121.4824 120.0491 118.4263 122.5578 118.0306 119.0965 122.5593 118.0297 119.0949 120.7634 120.1336 119.0664 120.7639 120.1362 119.0632 120.8355 118.8834 120.2699 120.8364 118.8834 120.2691 118.6867 120.8241 120.4873 118.6869 120.8242 120.4869 118.681 120.8666 120.4489 118.6811 120.8665 120.4489 119.0037 119.09 121.9024 119.0044 119.0898 121.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 5 5 4 4 6 6 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 9 25 26 9 25 26 10 27 28 10 27 28 3 13 3 13 7 29 30 7 29 30 8 31 32 8 31 32 4 14 4 14 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 15 17 15 17 16 18 16 18 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 -54.2547 -174.596 65.9703 110.3678 -9.9734 -129.4072 54.4044 -66.1168 175.1234 -111.3655 128.1133 9.3535 -158.166 24.0767 5.7397 -172.0175 -54.2434 -174.5824 65.981 110.4114 -9.9277 -129.3643 54.3952 -66.1268 175.1153 -111.4061 128.0719 9.314 -158.2179 24.1436 5.7224 -171.9161 52.7709 173.9408 -67.8423 173.9402 -64.8899 53.327 -67.8405 53.3294 171.5463 -52.7307 67.3498 -172.0258 67.3475 -172.572 -51.9476 -172.0254 -51.9449 68.6795 -134.3094 39.1791 43.4811 -143.0304 -134.1884 39.2909 43.485 -143.0357 174.5199 -3.2587 1.098 -176.6807 -175.7802 3.0053 -2.0601 176.7255 174.5222 -3.2521 1.1096 -176.6648 -175.7819 3.0095 -2.0704 176.7209 0.5567 -178.9405 178.3587 -1.1384 0.5519 -178.9411 178.3498 -1.1432 1.3306 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 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AuxInfo=1/0/N:15,17,16,18,19,21,20,22,7,8,9,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.093092 0.000000 6.807148 11.351396 0.000000 11.351029 6.807073 6.417493 0.000000 6.978646 9.227604 2.332158 4.699062 0.000000 9.225644 6.978768 4.698453 2.332092 2.878474 0.000000 6.898155 7.949270 3.687284 4.459236 1.476792 2.496193 0.000000 8.420147 9.292711 2.789651 3.743158 1.482876 2.493091 2.477848 0.000000 7.946720 6.899008 4.458586 3.687422 2.496191 1.476802 1.555438 2.922443 0.000000 9.291333 8.420012 3.742580 2.789476 2.493027 1.482885 2.922389 1.543395 2.477901 0.000000 6.140244 10.397039 1.274028 5.988168 1.398194 4.085584 2.558557 2.480782 3.556204 3.492909 0.000000 10.395690 6.140273 5.987899 1.274024 4.085953 1.398198 3.556609 3.493279 2.558655 2.480760 5.383539 0.000000 4.635454 10.710597 2.413486 7.137647 2.497912 5.088130 3.027089 3.857473 4.173987 4.802729 1.508799 6.372287 0.000000 10.709630 4.635473 7.137651 2.413452 5.089255 2.497986 4.175457 4.803621 3.027614 3.857403 6.372858 1.508809 7.122757 0.000000 4.103156 10.588443 3.600090 7.503635 3.072463 5.586253 3.178776 4.472392 4.564256 5.535462 2.568062 6.715125 1.419125 7.306567 0.000000 10.586841 4.103163 7.503011 3.599533 5.587436 3.072622 4.566309 5.536113 3.179940 4.471950 6.715504 2.568097 7.306242 1.419135 7.565086 0.000000 4.103179 11.526271 2.925352 8.203624 3.689039 6.040335 4.197411 4.951442 5.075031 5.707667 2.509792 7.391146 1.418233 8.098946 2.445962 8.091927 0.000000 11.526386 4.103176 8.204429 2.925864 6.041877 3.689104 5.076607 5.709060 4.197710 4.951693 7.392321 2.509784 8.099761 1.418227 8.093231 2.445945 9.179369 0.000000 2.791052 11.268592 4.774575 8.806075 4.457488 6.839337 4.394798 5.878369 5.683116 6.886988 3.857776 7.948005 2.461113 8.391228 1.411894 8.525570 2.831179 9.138552 0.000000 11.267337 2.791060 8.805665 4.774123 6.840836 4.457635 5.685506 6.887873 4.395928 5.877978 7.948704 3.857810 8.391297 2.461127 8.526066 1.411894 9.137548 2.831164 9.354418 0.000000 2.793080 12.144379 4.288142 9.406225 4.902233 7.208421 5.176574 6.250667 6.092542 7.021188 3.818445 8.521397 2.459855 9.082531 2.831717 8.985468 1.410329 10.108416 2.463680 9.903399 0.000000 12.144762 2.793074 9.407071 4.288463 7.210239 4.902321 6.094561 7.022695 5.177066 6.250827 8.522794 3.818450 9.083614 2.459862 8.987146 2.831707 10.108586 1.410330 9.904789 2.463666 10.926758 0.000000 1.821472 12.005109 5.028130 9.651160 5.186374 7.533130 5.232920 6.615606 6.331771 7.507527 4.319185 8.745024 2.813996 9.191990 2.426296 9.162764 2.425733 10.068072 1.408597 9.984577 1.409592 10.812475 0.000000 12.004811 1.821474 9.651439 5.028053 7.534908 5.186495 6.334124 7.508799 5.233743 6.615489 8.746183 4.319211 9.192703 2.814013 9.164026 2.426295 10.067761 2.425730 9.985454 1.408593 10.811887 1.409586 10.754145 0.000000 5.917426 8.193722 3.923117 5.487393 2.123816 3.431269 1.100425 3.422606 2.174848 3.899231 2.680217 4.492546 2.559962 4.887412 2.524117 5.046501 3.613124 5.774105 3.543059 6.015291 4.381370 6.628817 4.327792 6.712852 0.000000 7.352852 7.696725 4.418217 4.276412 2.123146 2.804311 1.108745 2.784625 2.183521 3.356940 3.314413 3.492565 3.744352 4.023559 3.541446 4.665631 5.038841 4.641048 4.714537 5.695413 5.923330 5.662418 5.764143 6.102001 1.794301 0.000000 8.865352 9.158105 3.645771 3.480614 2.116887 2.803845 2.774397 1.106990 3.353393 2.179332 3.240652 3.429624 4.470425 4.713102 4.787883 5.674497 5.709085 5.368916 6.184326 6.965573 6.925381 6.710655 7.102281 7.384871 3.780801 2.622593 0.000000 8.608015 10.344319 2.289905 4.512232 2.100223 3.441091 3.402591 1.101481 3.894041 2.183779 2.507166 4.429381 3.995950 5.808351 4.783323 6.510924 4.940818 6.727785 6.170094 7.888174 6.294170 8.064326 6.791559 8.550229 4.211032 3.777394 1.804536 0.000000 8.190864 5.918855 5.486778 3.923313 3.431232 2.123841 2.174805 3.899227 1.100413 3.422644 4.492167 2.680346 4.885961 2.560838 5.044217 2.526572 5.772609 3.613322 6.012564 3.545337 6.626765 4.381957 6.710285 4.329209 2.523592 2.454996 4.138016 4.924332 0.000000 7.692843 7.352463 4.275390 4.418053 2.804309 2.123195 2.183509 3.357091 1.108756 2.784814 3.491937 3.314315 4.021294 3.744071 4.662657 3.541393 4.638555 5.038431 5.691881 4.714371 5.659259 5.922886 6.098408 5.763786 2.455007 3.090444 4.053295 4.132817 1.794299 0.000000 9.155835 8.864312 3.479481 3.645170 2.803767 2.116905 3.353417 2.179311 2.774550 1.106989 3.429011 3.240420 4.711640 4.469794 5.673211 4.786678 5.366830 5.708764 6.963933 6.183068 6.708351 6.924838 7.382780 7.101337 4.138127 4.053226 3.090210 2.467340 3.780973 2.622916 0.000000 10.343289 8.607489 4.511845 2.289473 3.441044 2.100216 3.893966 2.183779 3.402617 1.101486 4.429119 2.507042 5.807711 3.995629 6.510699 4.782490 6.726534 4.940877 7.887736 6.169280 8.063014 6.294063 8.549291 6.791076 4.924311 4.132619 2.467381 2.582180 4.211035 3.777577 1.804525 0.000000 4.958215 10.172303 3.892678 6.963142 2.862587 5.269949 2.851199 4.126555 4.373086 5.285464 2.800618 6.252808 2.185248 6.846267 1.095596 7.277130 3.441990 7.488329 2.167206 8.233216 3.926810 8.407200 3.416974 8.727655 2.426857 2.879292 4.198002 4.555041 4.790593 4.729726 5.634932 6.176932 0.000000 10.169967 4.958188 6.961862 3.891821 5.270858 2.862862 4.375140 5.285729 2.852827 4.125856 6.252762 2.800708 6.845371 2.185286 7.276491 1.095597 7.486410 3.441991 8.232023 2.167172 8.404844 3.926796 8.725686 3.416950 4.793018 4.732500 5.635762 6.176673 2.430207 2.879712 4.196486 4.553905 7.135223 0.000000 4.970513 11.834456 2.682919 8.227316 3.929347 6.075686 4.617945 4.982895 5.262254 5.579375 2.682747 7.467028 2.170012 8.263351 3.432625 8.207674 1.094519 9.439325 3.924948 9.312982 2.177892 10.412728 3.423520 10.333398 4.201792 5.562840 5.878858 4.821625 6.063915 4.670647 5.051252 6.552814 4.340241 7.496141 0.000000 11.835038 4.970501 8.228571 2.683987 6.077138 3.929376 5.263353 5.580906 4.617917 4.983414 7.468328 2.682730 8.264402 2.170007 8.209227 3.432614 9.439670 1.094520 9.314316 3.924935 10.412977 2.177884 10.334113 3.423513 6.064837 4.672396 5.053418 6.554364 4.201308 5.562396 5.878936 4.822104 7.498263 4.340256 9.719863 0.000000 2.920128 11.385775 5.709362 9.280360 5.166548 7.437260 4.943745 6.546357 6.274559 7.593644 4.747566 8.431640 3.455330 8.773141 2.184486 8.955225 3.924566 9.378513 1.093662 9.687711 3.451106 10.066342 2.177937 10.193386 4.100895 5.048505 6.697674 6.907809 6.468177 6.413891 7.783863 8.560541 2.504694 8.774571 5.018041 9.516093 0.000000 11.384069 2.920135 9.279562 5.708716 7.438715 5.166716 6.277112 7.594363 4.945074 6.545794 8.432183 4.747602 8.772982 3.455342 8.955477 2.184486 9.377191 3.924548 9.687405 1.093660 10.064553 3.451089 10.192129 2.177928 6.471231 6.417587 7.785355 8.560725 4.103609 5.048479 6.696163 6.906770 8.775546 2.504643 9.514439 5.018023 10.047601 0.000000 2.922360 12.868901 4.984652 10.264401 5.833756 8.025214 6.132501 7.129262 6.914511 7.805787 4.692124 9.364075 3.454235 9.908540 3.925340 9.709476 2.183539 10.990317 3.450812 10.599160 1.093680 11.779520 2.178440 11.578676 5.338159 6.938741 7.874805 7.104367 7.446278 6.356893 7.374994 8.842827 5.020318 9.051871 2.523351 11.345210 4.348394 10.672971 0.000000 12.869936 2.922350 10.265655 4.985171 8.027172 5.833826 6.916473 7.807489 6.132856 7.129556 9.365742 4.692114 9.910024 3.454233 9.711650 3.925325 10.990918 2.183536 10.601140 3.450797 11.780031 1.093676 11.579845 2.178432 7.448238 6.359975 7.377521 8.844419 5.338399 6.938235 7.874417 7.104438 9.054729 5.020299 11.345335 2.523335 10.675420 4.348374 12.664085 0.000000 0.3081711 0.0732728 0.0619367 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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85628 LenC2= 13422 LenP2D= 41638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.89D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1873.73159421641 -1873.55079982754 0.180794388873 -1873.95694695312 -0.406147125581 -1873.99023557792 -0.033288624801 -1874.15372516627 -0.163489588347 -1874.16627111363 -0.012545947362 -1874.16821893009 -0.001947816463 -1874.16839310069 -0.000174170598 -1874.16842051783 -0.000027417136 -1874.16856244031 -0.000141922487 -1874.16856229004 0.000000150270 -1874.16856270566 -0.000000415616 -1874.16856295206 -0.000000246404 -1874.16856307997 -0.000000127909 -1874.16856308091 -0.000000000938 -1874.16856308108 -0.000000000172 -1874.16856308108 0.000000000002 -1874.16856308 17 1.867978539801e+03 -8.723120219957e+03 2.823588270960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72930978e-04 1.09445761e+00 -4.02446781e-03 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024093747 0.039493477 -0.003445433 -0.024074840 0.039525352 0.003225404 0.035947944 -0.061052463 -0.021182804 -0.035947847 -0.060920561 0.021599260 -0.004301063 0.005800989 -0.009967647 0.004296588 0.005849360 0.009957956 0.002273752 0.003633812 0.008782181 0.006005402 -0.006180757 0.010092684 -0.002266788 0.003596070 -0.008826315 -0.006020694 -0.006246843 -0.010063433 -0.034391856 0.043625794 0.023842703 0.034402485 0.043491171 -0.024168162 -0.008260455 -0.009107092 -0.000094919 0.008256963 -0.009108902 0.000147336 -0.001995680 -0.001625589 0.007251035 0.001993819 -0.001667797 -0.007243264 -0.000682084 -0.002822978 -0.006512241 0.000682952 -0.002792925 0.006533017 0.001925512 0.000940135 0.007475996 -0.001928276 0.000894292 -0.007483370 0.000457549 0.000063180 -0.007851906 -0.000455905 0.000116843 0.007848662 -0.011806926 -0.018650228 0.001777447 0.011801940 -0.018667519 -0.001672653 -0.001641082 -0.006711964 -0.001269804 -0.000948734 0.000081792 -0.004452103 -0.000808170 0.001217095 -0.004201203 -0.003348345 0.009877643 -0.001010497 0.001634927 -0.006699461 0.001311729 0.000944379 0.000106855 0.004453488 0.000808000 0.001243540 0.004197212 0.003353622 0.009878117 0.000955987 -0.000831773 -0.000670340 0.002019967 0.000831822 -0.000683762 -0.002013987 -0.000709748 -0.001298207 -0.001882104 0.000708386 -0.001287056 0.001888331 0.001188778 0.001677246 0.001473558 -0.001189315 0.001668876 -0.001480470 0.000805860 0.001701471 -0.001738003 -0.000804842 0.001711334 0.001726361 0.061052463 0.014605698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1874.19531958282 -1874.19539223724 -0.000072654419 -1874.19539198698 0.000000250266 -1874.19539251318 -0.000000526200 -1874.19539285398 -0.000000340808 -1874.19539287240 -0.000000018416 -1874.19539287307 -0.000000000673 -1874.19539287315 -0.000000000079 -1874.19539287315 0.000000000000 -1874.19539287 9 1.866952732011e+03 -8.608219336257e+03 2.766720992546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715432 -100.715420 -18.743815 -18.743812 -14.049429 -14.049426 -10.013810 -10.013808 -9.985097 -9.985081 -9.962578 -9.962512 -9.944595 -9.944512 -9.942196 -9.942193 -9.939147 -9.939135 -9.938381 -9.938367 -9.936557 -9.936544 -9.934070 -9.934061 -9.194443 -9.194430 -7.020205 -7.020192 -7.006544 -7.006532 -7.006057 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57.382604 57.382666 80.072170 80.073854 105.844655 105.844052 561.915870 561.916617 1.866952732011D+03 PT5333.600S 2018-02-22T05:50:51.000+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 37 38 39 40 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.001349 -0.001344 -0.212378 -0.212302 -0.124346 -0.124326 -0.380816 -0.398804 -0.380892 -0.398875 0.087956 0.087956 0.315387 0.315417 -0.360233 -0.360263 -0.376235 -0.376261 -0.206071 -0.206073 -0.204600 -0.204603 -0.149670 -0.149667 0.247821 0.222115 0.241129 0.264604 0.247832 0.222116 0.241108 0.264590 0.257896 0.257918 0.255984 0.255993 0.261198 0.261202 0.260443 0.260443 0.00000 -14.04943 -10.01381 -10.01381 -9.98510 -9.98508 -9.96258 -9.96251 -9.94459 -9.94451 -9.94220 -9.94219 -9.93915 -9.93913 -9.93838 -9.93837 -9.93656 -9.93654 -9.93407 -9.93406 -9.19444 -9.19443 -7.02020 -7.02019 -7.00654 -7.00653 -7.00606 -7.00604 -0.96013 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22.55327 22.59166 22.62802 22.63121 22.65042 22.67300 22.67376 22.75231 22.75266 31.47748 31.49949 41.55061 41.55416 217.69282 217.69350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22402 0.97463 1.01035 1.08904 0.92779 1.79392 1.79028 1.80328 0.22823 0.22842 0.22727 0.80840 0.76301 0.93007 0.80279 0.73063 0.96886 0.74384 1.22402 0.97463 1.01035 1.08904 0.92779 1.79392 1.79027 1.80329 0.22823 0.22843 0.22727 0.80844 0.76292 0.93012 0.80286 0.73060 0.96884 1.13253 0.85918 0.97185 0.87191 1.25046 1.08902 1.03370 0.41645 0.27401 0.36799 1.13253 0.85918 0.97185 0.87191 1.25040 1.08933 1.03342 0.41637 0.27460 0.36745 1.15922 0.83108 0.81975 0.70464 0.97321 0.94542 1.15267 0.11192 0.06002 0.37934 1.15922 0.83108 0.81974 0.70468 0.97321 0.94539 1.15269 0.11176 0.06012 0.37942 1.17430 0.81417 0.73148 0.65208 0.87672 0.83753 0.92777 0.08873 0.11173 0.17484 1.17428 0.81421 0.73204 0.63738 0.88340 0.83778 0.92655 0.09284 0.10964 0.18568 1.17430 0.81417 0.73149 0.65200 0.87655 0.83788 0.92757 0.08861 0.11206 0.17456 1.17428 0.81421 0.73204 0.63739 0.88360 0.83732 0.92681 0.09294 0.10933 0.18586 1.17452 0.81400 0.78777 0.26147 0.84265 0.88827 0.76276 0.08237 0.07722 0.16936 1.17452 0.81400 0.78777 0.26160 0.84266 0.88810 0.76290 0.08221 0.07749 0.16923 1.17435 0.81394 0.75417 0.44073 0.84971 0.85670 0.90022 0.08643 0.02193 -0.17415 1.17435 0.81394 0.75418 0.44064 0.84974 0.85639 0.90050 0.08632 0.02311 -0.17533 1.17439 0.81401 0.75319 0.55119 0.84575 0.85215 0.91278 0.17206 0.09548 0.15561 1.17439 0.81401 0.75319 0.55119 0.84579 0.85184 0.91302 0.17207 0.09648 0.15460 1.17441 0.81400 0.75596 0.56478 0.81817 0.87121 0.91399 0.12901 0.13373 0.18864 1.17441 0.81400 0.75596 0.56474 0.81825 0.87054 0.91460 0.12891 0.13328 0.18913 1.17438 0.81409 0.75281 0.52175 0.83581 0.87596 0.90684 0.08694 0.15561 0.09953 1.17438 0.81409 0.75281 0.52172 0.83583 0.87536 0.90742 0.08685 0.15491 0.10031 1.17438 0.81409 0.75372 0.52590 0.85455 0.85844 0.90452 0.17950 0.04969 0.08953 1.17438 0.81409 0.75371 0.52590 0.85463 0.85831 0.90459 0.17957 0.05110 0.08807 1.17453 0.81398 0.75371 0.64229 0.80016 0.78865 0.93780 0.11012 0.05963 0.02042 1.17453 0.81398 0.75370 0.64229 0.80023 0.78829 0.93810 0.11007 0.06024 0.01988 0.51238 0.23140 0.51189 0.26780 0.51210 0.24566 0.50456 0.22798 0.51238 0.23147 0.51188 0.26783 0.51209 0.24564 0.50456 0.22797 0.51496 0.22790 0.51494 0.22803 0.51073 0.21742 0.51074 0.21747 0.51103 0.22855 0.51103 0.22855 0.51071 0.22841 0.51072 0.22841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.044832 -0.044846 -0.267077 -0.267051 -0.137249 -0.137310 -0.389342 -0.393800 -0.389193 -0.393775 0.139617 0.139511 0.275962 0.276164 -0.326616 -0.326595 -0.363921 -0.363822 -0.223726 -0.223674 -0.204319 -0.204348 -0.101289 -0.101296 0.256224 0.220312 0.242242 0.267455 0.256150 0.220293 0.242264 0.267474 0.257148 0.257028 0.271853 0.271795 0.260421 0.260420 0.260879 0.260871 0.00000 1.09804564e-03 1.12368184e+00 -1.38950103e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0028 2.8561 -0.0035 2.8561 -186.8880 -173.7187 -140.4572 0.0067 1.1356 0.0759 -19.8667 -6.6974 26.5641 0.0067 1.1356 0.0759 0.1619 -124.7922 1.6613 0.0287 -34.1775 0.7903 0.0490 -31.8384 0.7744 -4.3257 -17759.7379 -3799.6682 -671.7479 2.1713 178.1204 4.1746 5.0545 380.5822 4.6868 -3900.6688 -2593.9340 -723.1190 3.9162 266.8255 0.1523 0 -1874.1953929 6.479E-9 5.046E-5 -14.7703833,-4.9793813,19.7497645,0.0050025,0.8443052,0.0564247 C01 [X(C18H16Cl2N2O2)] 0.001098 1.1236818 -0.0013895 @ 0.000025274 0.000025938 0.000015869 -0.000024940 0.000028243 -0.000013908 -0.000032565 0.000070901 0.000087843 0.000049076 0.000090546 0.000000183 -0.000003517 -0.000065538 0.000115542 0.000025743 -0.000054296 -0.000080762 -0.000095647 0.000001005 -0.000062448 -0.000065565 0.000007765 -0.000042889 0.000082255 -0.000010864 0.000068763 0.000073472 0.000005879 0.000050894 0.000062164 0.000012055 -0.000184033 -0.000133947 -0.000049694 -0.000037303 0.000083459 -0.000015172 -0.000039459 -0.000053635 0.000010338 0.000099859 0.000001730 0.000028487 0.000069516 0.000034079 0.000017577 -0.000064338 -0.000065208 -0.000083877 0.000044830 0.000067987 -0.000070578 -0.000040317 0.000014124 0.000040880 0.000051588 -0.000019799 0.000036330 -0.000046131 0.000075515 0.000105432 0.000023920 -0.000080167 0.000100209 -0.000020744 -0.000075374 -0.000121140 -0.000045168 0.000075524 -0.000122232 0.000043673 -0.000019713 0.000013594 -0.000010151 0.000008054 0.000008574 0.000014927 0.000012144 -0.000000681 0.000011642 0.000000836 -0.000011824 0.000000891 -0.000010761 0.000025561 0.000004190 -0.000011540 0.000006566 -0.000011256 -0.000012687 0.000003559 -0.000012783 -0.000001198 -0.000009634 -0.000002549 0.000029592 -0.000015924 -0.000006491 -0.000010810 -0.000014160 0.000012929 -0.000007494 0.000005784 0.000016135 0.000004209 0.000008298 -0.000011820 -0.000006397 0.000000246 -0.000010765 0.000006816 -0.000000802 0.000010568 -0.000005222 -0.000003361 0.000020863 0.000004135 -0.000003990 -0.000021312 347.11079999999976 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,7,8,9,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000258322 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11079999999976 0 1 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,7,8,9,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23083.inp" -scrdir="/scratch/" chk=000258322-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 000258322 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000052 0.033688 0.013429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.716873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2100.3501995706 288 664 288 94 94 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,7,8,9,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.093092 0.000000 6.807148 11.351396 0.000000 11.351030 6.807073 6.417494 0.000000 6.978647 9.227604 2.332158 4.699063 0.000000 9.225644 6.978768 4.698453 2.332092 2.878474 0.000000 6.898155 7.949270 3.687284 4.459236 1.476792 2.496193 0.000000 8.420148 9.292711 2.789652 3.743158 1.482876 2.493091 2.477848 0.000000 7.946720 6.899008 4.458586 3.687422 2.496192 1.476802 1.555438 2.922443 0.000000 9.291334 8.420012 3.742581 2.789475 2.493028 1.482885 2.922389 1.543395 2.477901 0.000000 6.140244 10.397039 1.274028 5.988169 1.398195 4.085584 2.558557 2.480782 3.556204 3.492910 0.000000 10.395690 6.140273 5.987899 1.274024 4.085952 1.398197 3.556608 3.493279 2.558655 2.480760 5.383539 0.000000 4.635454 10.710596 2.413486 7.137647 2.497913 5.088129 3.027089 3.857474 4.173987 4.802730 1.508800 6.372287 0.000000 10.709630 4.635473 7.137652 2.413453 5.089255 2.497986 4.175457 4.803622 3.027614 3.857403 6.372859 1.508809 7.122756 0.000000 4.103157 10.588443 3.600090 7.503635 3.072462 5.586253 3.178776 4.472391 4.564256 5.535461 2.568061 6.715124 1.419124 7.306566 0.000000 10.586841 4.103163 7.503011 3.599533 5.587435 3.072622 4.566309 5.536113 3.179940 4.471949 6.715505 2.568097 7.306242 1.419135 7.565085 0.000000 4.103179 11.526270 2.925352 8.203624 3.689039 6.040335 4.197410 4.951442 5.075031 5.707667 2.509792 7.391145 1.418233 8.098946 2.445961 8.091927 0.000000 11.526386 4.103176 8.204430 2.925864 6.041877 3.689104 5.076608 5.709060 4.197709 4.951693 7.392321 2.509784 8.099760 1.418226 8.093231 2.445945 9.179369 0.000000 2.791052 11.268592 4.774575 8.806075 4.457488 6.839338 4.394798 5.878370 5.683116 6.886989 3.857777 7.948005 2.461113 8.391228 1.411895 8.525570 2.831178 9.138553 0.000000 11.267337 2.791060 8.805665 4.774123 6.840836 4.457636 5.685507 6.887874 4.395928 5.877978 7.948705 3.857811 8.391297 2.461128 8.526065 1.411895 9.137548 2.831164 9.354418 0.000000 2.793079 12.144379 4.288142 9.406225 4.902233 7.208421 5.176573 6.250668 6.092543 7.021189 3.818445 8.521397 2.459856 9.082531 2.831717 8.985468 1.410329 10.108417 2.463679 9.903399 0.000000 12.144762 2.793074 9.407071 4.288463 7.210238 4.902321 6.094561 7.022695 5.177065 6.250826 8.522794 3.818450 9.083613 2.459862 8.987146 2.831706 10.108586 1.410329 9.904790 2.463667 10.926757 0.000000 1.821473 12.005109 5.028130 9.651160 5.186374 7.533130 5.232920 6.615606 6.331771 7.507527 4.319185 8.745024 2.813996 9.191990 2.426296 9.162764 2.425732 10.068072 1.408597 9.984577 1.409591 10.812475 0.000000 12.004811 1.821474 9.651440 5.028053 7.534909 5.186495 6.334124 7.508799 5.233743 6.615489 8.746184 4.319212 9.192703 2.814013 9.164026 2.426295 10.067761 2.425729 9.985455 1.408594 10.811887 1.409587 10.754145 0.000000 5.917426 8.193722 3.923117 5.487393 2.123816 3.431270 1.100425 3.422606 2.174848 3.899231 2.680217 4.492546 2.559961 4.887412 2.524117 5.046501 3.613123 5.774105 3.543059 6.015292 4.381370 6.628817 4.327792 6.712852 0.000000 7.352852 7.696725 4.418217 4.276412 2.123145 2.804311 1.108745 2.784625 2.183521 3.356940 3.314413 3.492565 3.744351 4.023560 3.541445 4.665630 5.038840 4.641049 4.714538 5.695413 5.923330 5.662418 5.764143 6.102002 1.794300 0.000000 8.865352 9.158105 3.645772 3.480615 2.116887 2.803845 2.774397 1.106990 3.353393 2.179333 3.240652 3.429623 4.470424 4.713102 4.787882 5.674496 5.709085 5.368916 6.184326 6.965574 6.925381 6.710654 7.102280 7.384872 3.780800 2.622592 0.000000 8.608015 10.344319 2.289905 4.512233 2.100223 3.441091 3.402591 1.101481 3.894041 2.183780 2.507166 4.429381 3.995951 5.808351 4.783323 6.510924 4.940818 6.727785 6.170095 7.888174 6.294171 8.064326 6.791558 8.550229 4.211032 3.777393 1.804536 0.000000 8.190864 5.918855 5.486779 3.923313 3.431233 2.123841 2.174806 3.899228 1.100413 3.422644 4.492168 2.680346 4.885961 2.560837 5.044217 2.526571 5.772609 3.613322 6.012565 3.545337 6.626766 4.381957 6.710285 4.329209 2.523593 2.454996 4.138016 4.924333 0.000000 7.692843 7.352463 4.275390 4.418053 2.804310 2.123194 2.183509 3.357091 1.108756 2.784814 3.491938 3.314315 4.021294 3.744071 4.662656 3.541392 4.638555 5.038431 5.691881 4.714371 5.659259 5.922885 6.098408 5.763786 2.455008 3.090444 4.053295 4.132817 1.794300 0.000000 9.155835 8.864312 3.479482 3.645169 2.803768 2.116905 3.353417 2.179311 2.774549 1.106989 3.429012 3.240420 4.711641 4.469794 5.673211 4.786678 5.366831 5.708764 6.963934 6.183068 6.708352 6.924837 7.382780 7.101337 4.138128 4.053226 3.090210 2.467340 3.780973 2.622916 0.000000 10.343289 8.607488 4.511845 2.289472 3.441044 2.100216 3.893965 2.183779 3.402617 1.101485 4.429119 2.507042 5.807711 3.995629 6.510698 4.782490 6.726534 4.940877 7.887736 6.169280 8.063014 6.294062 8.549291 6.791076 4.924311 4.132618 2.467381 2.582181 4.211035 3.777577 1.804525 0.000000 4.958215 10.172303 3.892679 6.963143 2.862587 5.269948 2.851199 4.126555 4.373086 5.285464 2.800618 6.252807 2.185248 6.846267 1.095596 7.277129 3.441990 7.488329 2.167206 8.233216 3.926810 8.407200 3.416974 8.727655 2.426856 2.879291 4.198002 4.555041 4.790593 4.729726 5.634933 6.176932 0.000000 10.169967 4.958189 6.961862 3.891820 5.270858 2.862862 4.375140 5.285728 2.852827 4.125855 6.252762 2.800708 6.845371 2.185286 7.276490 1.095598 7.486409 3.441991 8.232023 2.167172 8.404844 3.926796 8.725686 3.416951 4.793018 4.732500 5.635761 6.176673 2.430206 2.879712 4.196486 4.553904 7.135222 0.000000 4.970514 11.834456 2.682918 8.227316 3.929347 6.075686 4.617945 4.982895 5.262254 5.579375 2.682747 7.467028 2.170013 8.263351 3.432625 8.207674 1.094520 9.439325 3.924948 9.312982 2.177892 10.412727 3.423520 10.333398 4.201791 5.562839 5.878858 4.821624 6.063916 4.670647 5.051252 6.552814 4.340241 7.496140 0.000000 11.835038 4.970502 8.228571 2.683987 6.077138 3.929376 5.263353 5.580906 4.617917 4.983414 7.468328 2.682730 8.264402 2.170007 8.209226 3.432614 9.439670 1.094521 9.314316 3.924935 10.412978 2.177884 10.334112 3.423513 6.064838 4.672396 5.053418 6.554364 4.201308 5.562396 5.878936 4.822104 7.498262 4.340256 9.719863 0.000000 2.920129 11.385774 5.709362 9.280360 5.166548 7.437260 4.943744 6.546357 6.274559 7.593644 4.747566 8.431639 3.455330 8.773141 2.184487 8.955225 3.924566 9.378513 1.093662 9.687711 3.451106 10.066341 2.177937 10.193386 4.100895 5.048505 6.697673 6.907809 6.468177 6.413891 7.783863 8.560540 2.504694 8.774571 5.018041 9.516093 0.000000 11.384069 2.920136 9.279561 5.708715 7.438715 5.166716 6.277111 7.594363 4.945074 6.545794 8.432183 4.747602 8.772981 3.455342 8.955477 2.184486 9.377190 3.924548 9.687405 1.093659 10.064552 3.451089 10.192129 2.177928 6.471231 6.417587 7.785355 8.560725 4.103608 5.048478 6.696162 6.906769 8.775546 2.504643 9.514439 5.018024 10.047601 0.000000 2.922360 12.868900 4.984651 10.264401 5.833756 8.025214 6.132501 7.129262 6.914511 7.805787 4.692123 9.364074 3.454235 9.908539 3.925339 9.709475 2.183539 10.990317 3.450812 10.599159 1.093680 11.779519 2.178440 11.578676 5.338159 6.938740 7.874805 7.104367 7.446278 6.356893 7.374994 8.842826 5.020318 9.051870 2.523351 11.345210 4.348394 10.672971 0.000000 12.869936 2.922350 10.265656 4.985171 8.027172 5.833826 6.916473 7.807489 6.132856 7.129556 9.365742 4.692115 9.910023 3.454233 9.711650 3.925325 10.990918 2.183536 10.601140 3.450797 11.780031 1.093676 11.579845 2.178432 7.448238 6.359975 7.377521 8.844420 5.338399 6.938235 7.874417 7.104437 9.054728 5.020299 11.345335 2.523335 10.675420 4.348374 12.664085 0.000000 C18H16Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,7,8,9,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3081711 0.0732728 0.0619367 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85628 LenC2= 13422 LenP2D= 41638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.89D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1873.76560055222 -1872.14421896770 1.621381584522 -1873.38909627483 -1.244877307132 -1874.10875469460 -0.719658419769 -1874.12207061896 -0.013315924357 -1874.19396669009 -0.071896071127 -1874.19446489188 -0.000498201797 -1874.19500119013 -0.000536298245 -1874.19509337489 -0.000092184760 -1874.19510097706 -0.000007602175 -1874.19551925619 -0.000418279131 -1874.19551832944 0.000000926755 -1874.19551986585 -0.000001536412 -1874.19552038046 -0.000000514613 -1874.19552058457 -0.000000204102 -1874.19552059462 -0.000000010054 -1874.19552059522 -0.000000000603 -1874.19552059543 -0.000000000213 -1874.19552059538 0.000000000058 -1874.19552060 19 1.866952165822e+03 -8.608218468785e+03 2.766720582797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047240. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.83D+02 8.50D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.87D+02 2.82D+00. 120 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.19D+00 1.57D-01. 120 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.11D-03 2.60D-03. 99 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.13D-07 2.49D-05. 9 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.16D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.32D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.130 0.029 243.328 -31.328 -0.005 172.239 456.695 0.090 475.435 -97.086 0.009 363.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4464.300S 2018-02-22T06:09:41.000+01:00 -100.71543 -100.71542 -18.74382 -18.74381 -14.04943 -14.04943 -10.01382 -10.01381 -9.98510 -9.98508 -9.96258 -9.96252 -9.94460 -9.94452 -9.94220 -9.94220 -9.93915 -9.93914 -9.93839 -9.93837 -9.93656 -9.93655 -9.93408 -9.93407 -9.19444 -9.19443 -7.02021 -7.02019 -7.00655 -7.00653 -7.00606 -7.00605 -0.96013 -0.95648 -0.89013 -0.85409 -0.82600 -0.82575 -0.77947 -0.77851 -0.73009 -0.70926 -0.70778 -0.70622 -0.69858 -0.67309 -0.62112 -0.61576 -0.58145 -0.58103 -0.57675 -0.56105 -0.53967 -0.51116 -0.50488 -0.47211 -0.45210 -0.45048 -0.44861 -0.44792 -0.44168 -0.43643 -0.42857 -0.42848 -0.41699 -0.40841 -0.40488 -0.40436 -0.38608 -0.37443 -0.37157 -0.36969 -0.36561 -0.35357 -0.35213 -0.35180 -0.34725 -0.34059 -0.33515 -0.33363 -0.32943 -0.32520 -0.30120 -0.29977 -0.28059 -0.28058 -0.25674 -0.25635 -0.24082 -0.24072 -0.23702 -0.21639 -0.21249 -0.20555 -0.08550 -0.08304 -0.06686 -0.06643 -0.02628 -0.02613 -0.01971 -0.01650 0.05520 0.05960 0.06894 0.07137 0.08033 0.08312 0.08691 0.09427 0.09507 0.11033 0.11906 0.12364 0.12529 0.12654 0.13134 0.13321 0.13391 0.14247 0.14613 0.14771 0.15736 0.16477 0.16759 0.17455 0.17608 0.18641 0.19490 0.19779 0.20116 0.22239 0.22983 0.23463 0.24424 0.24437 0.25123 0.25634 0.26445 0.26899 0.27170 0.27803 0.27978 0.28340 0.29249 0.30293 0.30827 0.31351 0.31535 0.31773 0.32432 0.32771 0.33248 0.34099 0.34503 0.35142 0.35565 0.35936 0.35946 0.37092 0.37301 0.37474 0.37842 0.38502 0.38894 0.39274 0.39629 0.40775 0.41430 0.41850 0.41874 0.42374 0.43876 0.44365 0.44847 0.45123 0.47120 0.47915 0.48662 0.48708 0.49503 0.49626 0.50566 0.51320 0.52648 0.52732 0.55089 0.56517 0.58044 0.59632 0.59792 0.60014 0.60604 0.61882 0.62930 0.63107 0.66139 0.66329 0.67648 0.68171 0.68994 0.69139 0.71027 0.71585 0.72413 0.73974 0.75088 0.76663 0.78325 0.79013 0.80286 0.81713 0.84405 0.85561 0.85616 0.86615 0.87467 0.88086 0.89727 0.92461 0.92651 0.93992 0.94704 0.95315 0.95491 0.96070 0.97108 1.00441 1.01519 1.02433 1.02668 1.04396 1.06131 1.06889 1.08566 1.11922 1.12064 1.13575 1.14930 1.15427 1.16994 1.17572 1.20460 1.21400 1.21521 1.23494 1.28960 1.33711 1.34120 1.42280 1.42877 1.43982 1.48820 1.50350 1.67566 1.70068 5.86293 5.86298 5.89402 5.89421 5.89779 5.89788 8.79147 8.79205 22.25748 22.25958 22.46927 22.47078 22.47529 22.54097 22.54699 22.54777 22.55325 22.55327 22.59166 22.62802 22.63121 22.65042 22.67299 22.67376 22.75231 22.75265 31.47748 31.49948 41.55061 41.55416 217.69282 217.69350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.044853 -0.044867 -0.267020 -0.266994 -0.137134 -0.137200 -0.389409 -0.393783 -0.389229 -0.393783 0.139402 0.139296 0.276151 0.276343 -0.326775 -0.326743 -0.364068 -0.363966 -0.223721 -0.223672 -0.204304 -0.204340 -0.101243 -0.101244 0.256236 0.220339 0.242274 0.267446 0.256157 0.220314 0.242300 0.267469 0.257155 0.257036 0.271915 0.271857 0.260445 0.260444 0.260889 0.260884 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O N N C C C C C C C C C C C C C C C C C C -0.044853 -0.044867 -0.267020 -0.266994 -0.137134 -0.137200 0.087165 0.115936 0.087241 0.115985 0.139402 0.139296 0.276151 0.276343 -0.069619 -0.069707 -0.092153 -0.092109 0.036724 0.036771 0.056585 0.056544 -0.101243 -0.101244 0.00000 7.18962852e-04 1.12377428e+00 2.02415102e-03 3.06129962e+02 2.93042480e-02 2.43328240e+02 -3.13280258e+01 -4.71964967e-03 1.72238702e+02 -0.0022 -0.0013 -0.0003 2.3413 4.7993 11.5755 20.5315 21.8926 32.7096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5163 21.1489 32.6683 45.5824 55.0025 75.4088 76.4285 89.2436 106.4077 143.4262 145.4785 205.6023 217.0833 249.1269 258.0339 288.5024 295.8364 317.7822 330.7413 331.3398 346.0810 410.8444 410.8984 427.6224 432.4655 447.6031 450.2117 472.9950 478.0785 508.9248 548.8285 605.5453 619.7119 620.6057 633.7371 643.0901 683.9322 685.3670 722.2234 722.7683 740.3775 741.6224 830.3660 831.4285 838.6921 839.3387 845.9216 850.6484 897.4307 951.2531 961.2497 961.6485 973.9652 974.1004 992.2738 999.2751 1006.1066 1018.6042 1046.4958 1064.3473 1072.4322 1075.0052 1109.0757 1109.3823 1128.4129 1148.1247 1176.0249 1183.9822 1184.8295 1198.4534 1220.4062 1253.3749 1262.0900 1285.5592 1293.7805 1294.6235 1338.7085 1342.7385 1352.9229 1364.1036 1365.0226 1365.9194 1392.3543 1392.3803 1407.7744 1408.3916 1447.4500 1449.6877 1460.4416 1461.9915 1476.8214 1477.0236 1550.4490 1551.5721 1582.7598 1582.8244 1595.8807 1596.1093 2974.6619 2986.2294 2993.7134 3004.7746 3098.3768 3099.0682 3099.8191 3100.4392 3140.8744 3140.9054 3155.6617 3155.6759 3170.7462 3170.7674 3176.8483 3176.8621 14.8955 4.4758 7.0305 9.7947 4.9666 6.1342 6.6537 3.7817 7.2587 5.8826 7.1809 6.6724 6.0827 7.4208 10.0570 4.4845 5.3705 4.9444 2.3603 3.3483 4.9678 2.9316 2.9458 2.3988 4.8600 3.5097 4.3972 6.8795 4.2551 4.1876 4.1193 2.6652 6.2556 7.0119 6.0663 3.5228 5.6818 4.9140 6.7554 6.2955 3.6584 3.5998 1.4813 1.9396 1.5084 1.3534 1.5985 2.1064 4.0972 2.7756 1.3430 1.3528 1.3745 1.3786 3.1146 4.5638 3.2888 2.9075 1.7480 3.0773 2.9085 2.3223 1.3570 1.3638 2.2238 3.6314 2.3641 1.1177 1.1261 1.9984 1.6106 2.2053 1.7436 1.4872 1.2536 1.2692 1.2494 1.2299 1.4323 2.4751 5.0447 1.9907 3.7175 3.6867 2.4696 2.2976 1.1146 1.1169 1.1289 1.1197 2.4709 2.4943 8.7251 8.6481 7.8158 7.8173 6.2351 6.2571 1.0691 1.0664 1.0670 1.0638 1.0947 1.0934 1.0977 1.1013 1.0893 1.0893 1.0889 1.0889 1.0960 1.0960 1.0973 1.0973 0.0037 0.0012 0.0044 0.0120 0.0089 0.0206 0.0229 0.0177 0.0484 0.0713 0.0895 0.1662 0.1689 0.2714 0.3945 0.2199 0.2769 0.2942 0.1521 0.2166 0.3506 0.2915 0.2930 0.2584 0.5355 0.4143 0.5251 0.9068 0.5730 0.6390 0.7311 0.5758 1.4155 1.5912 1.4355 0.8584 1.5659 1.3600 2.0761 1.9377 1.1815 1.1665 0.6018 0.7900 0.6251 0.5618 0.6739 0.8980 1.9442 1.4798 0.7311 0.7371 0.7682 0.7707 1.8068 2.6850 1.9614 1.7774 1.1279 2.0539 1.9709 1.5812 0.9835 0.9890 1.6683 2.8203 1.9264 0.9231 0.9314 1.6911 1.4133 2.0412 1.6364 1.4481 1.2364 1.2534 1.3193 1.3065 1.5446 2.7136 5.5382 2.1883 4.2462 4.2112 2.8836 2.6851 1.3758 1.3830 1.4186 1.4101 3.1752 3.2061 12.3577 12.2663 11.5359 11.5391 9.3561 9.3918 5.5739 5.6028 5.6342 5.6591 6.1915 6.1870 6.2145 6.2374 6.3317 6.3317 6.3890 6.3891 6.4920 6.4921 6.5250 6.5251 0.0370 2.7063 0.1580 0.4869 0.0171 7.9829 0.0550 1.9383 0.2104 3.6024 0.4402 1.5217 1.1972 1.6504 0.7076 5.2236 0.0047 9.7786 1.8649 17.4338 0.0575 0.0634 0.0371 0.3427 2.6307 6.0432 31.1262 8.3897 8.9751 59.6176 0.0295 0.5392 1.4206 0.3847 3.4024 3.2935 2.7477 32.1994 12.5121 20.9474 5.4054 28.2639 28.0758 1.7379 0.5822 0.0786 65.9627 48.2669 9.3400 2.4681 2.1040 0.0563 1.5558 0.9707 265.2235 41.8586 6.5012 2.3845 10.5361 4.1367 41.9016 47.5868 23.9340 1.4526 79.4013 11.9589 0.4001 15.2425 0.4489 2.1814 26.6321 388.1312 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