Gaussian 09 GINC-KIMIK2159 CBGUSER 000156376 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:19,15,16,17,22,10,20,8,14,7,9,12,11,5,21,6,13,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40ClOONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s8s9;s6;s7;s11s12;s4;s9;s11;s12;s2s13;s15s16;s1s14;s3s18;s17s21;s5;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s19;s20;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12883.inp" -scrdir="/scratch/" chk=000156376.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156376 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 16 16 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 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 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 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 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 R43 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 22 20 18 39 21 40 5 8 14 6 7 23 9 11 12 24 25 10 26 27 10 15 28 29 13 16 13 17 18 20 30 31 19 32 19 33 22 34 21 35 36 37 22 38 1.7799 1.3669 0.9727 1.3636 0.973 1.4862 1.4717 1.4668 1.5325 1.5458 1.1011 1.4087 1.4182 1.5125 1.0946 1.0981 1.5257 1.091 1.0988 1.5033 1.3981 1.0978 1.0969 1.4809 1.4067 1.4118 1.4034 1.4063 1.5209 1.0945 1.0972 1.3894 1.0869 1.3953 1.0842 1.3913 1.087 1.3981 1.0863 1.0914 1.0959 1.39 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 18 21 5 5 8 4 4 4 6 6 7 5 5 9 5 5 5 12 12 24 4 4 4 10 10 26 6 6 10 8 8 8 9 9 28 6 6 13 7 7 13 11 11 12 4 4 4 20 20 30 9 9 19 11 11 19 12 12 22 2 2 13 15 15 16 1 1 1 14 14 36 3 3 18 17 17 21 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 39 40 8 14 14 6 7 23 7 23 23 9 11 11 12 24 25 24 25 25 10 26 27 26 27 27 10 15 15 9 28 29 28 29 29 13 16 16 13 17 17 12 18 18 20 30 31 30 31 31 19 32 32 19 33 33 22 34 34 13 21 21 16 35 35 14 36 37 36 37 37 18 22 22 21 38 38 107.6759 108.2816 109.8644 112.2616 109.0109 112.9429 111.485 108.8052 108.771 105.8839 108.7298 120.0741 119.4144 120.443 111.4173 110.4707 110.8884 107.929 108.3125 107.6882 110.132 114.3902 110.7142 104.0154 110.3428 107.0073 120.6677 119.9022 119.3514 112.6156 109.6827 108.7732 108.1725 109.7648 107.715 119.4854 117.995 122.4992 119.5193 119.7318 120.7188 118.9982 123.3035 117.6982 110.0007 111.2411 111.3655 107.3416 109.5144 107.254 120.172 120.445 119.3809 121.3396 122.978 115.498 120.3501 120.4386 119.2104 122.8864 115.6633 121.2877 120.1332 119.9318 119.9199 110.2845 110.0686 105.8048 116.4369 108.271 105.3175 120.7795 119.0107 120.207 119.7073 119.747 120.5447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 39 39 40 40 8 8 8 14 14 14 5 5 5 14 14 14 5 5 5 8 8 8 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 11 11 5 5 9 9 5 5 24 24 25 25 4 4 4 26 26 26 27 27 27 6 6 6 15 15 15 6 6 10 10 6 6 16 16 6 6 13 13 7 7 17 17 7 7 13 13 11 11 12 12 4 4 4 30 30 30 31 31 31 9 9 32 32 11 11 33 33 12 12 34 34 2 2 13 13 3 3 18 18 2 2 3 3 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 18 18 21 21 5 5 5 5 5 5 8 8 8 8 8 8 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 22 22 22 22 13 21 18 22 6 7 23 6 7 23 10 26 27 10 26 27 20 30 31 20 30 31 9 11 9 11 9 11 12 24 25 12 24 25 12 24 25 10 15 10 15 13 16 13 16 13 17 13 17 13 17 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 19 32 19 32 12 18 12 18 19 33 19 33 11 18 11 18 22 34 22 34 2 21 2 21 1 36 37 1 36 37 1 36 37 16 35 16 35 15 35 15 35 21 38 21 38 3 22 3 22 17 38 17 38 -43.6299 131.7847 0.416 179.8115 50.8554 173.6846 -66.4094 172.3317 -64.8391 55.0669 -66.6389 176.6538 55.6691 169.9583 53.2511 -67.7337 179.1118 60.3088 -59.2801 -58.9246 -177.7276 62.6836 -20.3204 162.6743 -144.6481 38.3466 98.6521 -78.3533 -178.2225 61.818 -57.496 -53.0367 -172.9963 67.6898 61.827 -58.1325 -177.4465 4.8252 -178.4208 -178.2005 -1.4466 -3.3019 178.3025 179.704 1.3084 36.279 -145.7014 157.729 -24.2513 -85.9459 92.0737 49.7219 -70.7981 171.6267 172.7342 52.2142 -65.3609 -72.8052 166.6748 49.0997 -19.1961 102.1875 -140.538 164.0323 -74.5842 42.6904 0.9305 -178.5312 177.7273 -1.7344 -17.8191 162.0583 160.5011 -19.6215 -0.6864 174.1546 -179.0304 -4.1895 0.0172 -179.8671 -177.9825 2.1332 -179.6164 0.7286 -1.621 178.724 -6.0515 178.7856 173.8274 -1.3355 -59.322 67.0003 -174.6509 61.847 -171.8307 -53.4819 177.9723 -55.7053 62.6435 -0.3049 -178.8938 179.1625 0.5736 0.1916 178.7807 -175.0144 3.5746 0.2335 -179.404 179.8927 0.2552 3.8955 -175.4928 179.3897 0.0015 -178.8286 0.8059 0.5704 -179.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 14878 NPrTT= 75206 LenC2= 13058 LenP2D= 41891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.78D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00467 0.00549 0.00748 0.00903 0.01087 0.01191 0.01350 0.01418 0.01533 0.01749 0.01839 0.01923 0.01978 0.02089 0.02111 0.02122 0.02160 0.02165 0.02172 0.02179 0.02195 0.02211 0.02242 0.03393 0.03521 0.03955 0.04402 0.04514 0.04587 0.05098 0.05316 0.05569 0.05604 0.05715 0.05892 0.06150 0.06660 0.08651 0.08805 0.08996 0.09189 0.09324 0.09549 0.11602 0.12825 0.14672 0.15479 0.15681 0.15844 0.15981 0.15995 0.15996 0.16009 0.16035 0.16462 0.17179 0.18119 0.20235 0.20630 0.21247 0.22183 0.22446 0.22740 0.23111 0.23704 0.24565 0.24651 0.24764 0.25071 0.25903 0.26917 0.27164 0.28825 0.29559 0.30569 0.30907 0.31953 0.32776 0.33088 0.33663 0.33892 0.33918 0.33949 0.34036 0.34191 0.34295 0.34389 0.34691 0.34862 0.35005 0.35162 0.35195 0.35245 0.35370 0.35421 0.35632 0.37748 0.40136 0.40670 0.42453 0.43337 0.44008 0.45042 0.45531 0.45779 0.46729 0.46849 0.47731 0.48705 0.50307 0.52514 0.52895 0.53925 RFO step: Lambda=-3.43655235D-08. 1 2 0.00069000 0.00000044 0.00000039 0.00000007 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 R43 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 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.57323 2.67923 1.87213 2.64464 1.87879 2.80845 2.80334 2.79416 2.89580 2.93629 2.12562 2.67338 2.70497 2.87230 2.08491 2.09368 2.89960 2.08932 2.11830 2.87006 2.68007 2.09288 2.09171 2.80994 2.68830 2.70556 2.66443 2.67690 2.89224 2.08472 2.11806 2.66148 2.07251 2.66901 2.07170 2.67382 2.07017 2.68226 2.07016 2.07950 2.08190 2.65699 2.06665 1.94046 1.88979 1.97298 1.98195 1.94804 1.96747 1.96144 1.92640 1.86449 1.87096 1.86772 2.14099 2.04192 2.09942 1.89508 1.94393 1.88366 1.92161 1.95785 1.86194 1.92662 1.89275 1.94400 1.91399 1.91610 1.86925 2.09110 2.08791 2.10401 1.93935 1.89650 1.92098 1.90884 1.92500 1.87165 2.06820 2.07703 2.13551 2.05099 2.13891 2.09292 2.06605 2.15538 2.06175 1.98036 1.92390 1.93915 1.89785 1.86733 1.84971 2.10427 2.08189 2.09673 2.10329 2.09848 2.07617 2.11607 2.08349 2.08360 2.18849 1.97455 2.11985 2.09355 2.09806 2.09128 1.94317 1.83451 1.83304 1.96420 1.94976 1.93151 2.09270 2.09897 2.09137 2.08177 2.12606 2.07488 -0.22412 2.89161 -0.01868 3.10463 0.70464 2.81285 -1.38690 2.94692 -1.22804 0.85538 -1.11964 3.06640 1.01367 2.90382 0.80667 -1.24605 2.51341 0.38020 -1.66495 -1.51476 2.63521 0.59007 -0.14730 2.94990 -2.31006 0.78714 1.97594 -1.21004 3.01777 0.89902 -1.13924 -1.09895 3.06549 1.02723 0.90042 -1.21833 3.02660 -0.00251 3.11957 -3.09830 0.02379 -0.01739 -3.08574 3.08093 0.01258 0.68549 -2.42711 2.81789 -0.29472 -1.39471 1.77588 0.92019 -1.18078 3.05773 3.00453 0.90357 -1.14111 -1.22945 2.95277 0.90809 -0.37910 1.71455 -2.51431 2.78218 -1.40736 0.64697 -0.03796 3.12960 3.08399 -0.03164 -0.46771 2.67536 2.59804 -0.54207 -0.03563 2.99498 -3.10102 -0.07041 0.09950 -3.04350 -3.07029 0.06990 3.09234 -0.04215 -0.01959 3.12911 -0.09984 3.06964 3.04324 -0.07047 -1.28947 0.76508 2.95043 0.85814 2.91268 -1.18515 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0.00027 0.00018 -0.00003 -0.00008 0.00006 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00008 0.00004 -0.00004 -0.00009 0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00006 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00009 -0.00013 -0.00011 -0.00004 -0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00006 -0.00001 0.00025 -0.00005 0.00026 0.00011 0.00000 -0.00005 0.00007 -0.00007 -0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00010 0.00002 0.00001 0.00005 0.00000 0.00010 0.00000 0.00007 -0.00011 -0.00005 -0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00005 0.00001 -0.00005 0.00004 -0.00001 0.00000 -0.00004 0.00003 0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00001 0.00040 -0.00004 -0.00001 -0.00005 -0.00028 -0.00006 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00013 0.00008 0.00003 0.00011 -0.00025 -0.00008 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00063 -0.00054 -0.00003 0.00001 -0.00058 -0.00042 -0.00054 -0.00004 0.00013 0.00001 0.00060 0.00067 0.00066 0.00022 0.00029 0.00028 0.00046 0.00027 0.00037 0.00099 0.00081 0.00091 0.00017 0.00025 0.00006 0.00014 0.00013 0.00021 -0.00008 -0.00003 0.00001 0.00011 0.00015 0.00019 0.00003 0.00007 0.00011 0.00036 0.00025 0.00028 0.00017 -0.00024 -0.00024 -0.00016 -0.00016 -0.00024 -0.00030 -0.00035 -0.00040 -0.00031 -0.00036 -0.00009 -0.00003 0.00000 -0.00010 -0.00003 0.00000 -0.00021 -0.00015 -0.00012 -0.00038 -0.00044 -0.00046 -0.00027 -0.00033 -0.00034 -0.00007 -0.00011 -0.00018 -0.00022 0.00014 0.00019 0.00013 0.00018 0.00005 0.00011 0.00005 0.00011 0.00011 0.00006 0.00016 0.00011 -0.00003 0.00005 -0.00009 -0.00001 -0.00004 -0.00013 0.00001 -0.00008 0.00120 0.00147 0.00124 0.00138 0.00165 0.00142 0.00115 0.00142 0.00119 -0.00004 -0.00007 0.00000 -0.00004 0.00005 0.00009 -0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00003 -0.00006 0.00006 0.00002 -0.00003 -0.00002 0.00001 0.00001 3.57322 2.67919 1.87211 2.64465 1.87881 2.80836 2.80321 2.79405 2.89576 2.93626 2.12565 2.67336 2.70498 2.87227 2.08491 2.09368 2.89962 2.08932 2.11834 2.87003 2.68007 2.09289 2.09171 2.80996 2.68831 2.70555 2.66444 2.67692 2.89225 2.08475 2.11813 2.66148 2.07251 2.66901 2.07169 2.67380 2.07017 2.68227 2.07017 2.07947 2.08191 2.65700 2.06664 1.94052 1.88979 1.97323 1.98190 1.94829 1.96758 1.96143 1.92635 1.86455 1.87089 1.86766 2.14100 2.04190 2.09944 1.89509 1.94384 1.88368 1.92161 1.95790 1.86194 1.92672 1.89275 1.94407 1.91388 1.91605 1.86922 2.09107 2.08792 2.10402 1.93941 1.89645 1.92099 1.90879 1.92504 1.87165 2.06821 2.07699 2.13554 2.05105 2.13884 2.09293 2.06605 2.15539 2.06174 1.98076 1.92385 1.93914 1.89779 1.86705 1.84966 2.10425 2.08190 2.09675 2.10331 2.09847 2.07617 2.11608 2.08348 2.08360 2.18853 1.97452 2.11985 2.09356 2.09808 2.09125 1.94330 1.83459 1.83307 1.96430 1.94951 1.93143 2.09268 2.09898 2.09138 2.08176 2.12609 2.07487 -0.22474 2.89107 -0.01871 3.10464 0.70405 2.81244 -1.38744 2.94688 -1.22792 0.85539 -1.11904 3.06706 1.01433 2.90405 0.80696 -1.24577 2.51387 0.38048 -1.66457 -1.51377 2.63602 0.59098 -0.14714 2.95015 -2.31000 0.78728 1.97607 -1.20983 3.01769 0.89899 -1.13923 -1.09884 3.06564 1.02742 0.90045 -1.21826 3.02671 -0.00215 3.11983 -3.09802 0.02396 -0.01763 -3.08597 3.08077 0.01242 0.68525 -2.42740 2.81754 -0.29511 -1.39502 1.77551 0.92010 -1.18080 3.05773 3.00443 0.90353 -1.14112 -1.22966 2.95262 0.90797 -0.37948 1.71411 -2.51477 2.78191 -1.40769 0.64662 -0.03803 3.12950 3.08380 -0.03186 -0.46758 2.67555 2.59817 -0.54189 -0.03558 2.99509 -3.10096 -0.07029 0.09961 -3.04343 -3.07013 0.07002 3.09230 -0.04210 -0.01968 3.12910 -0.09988 3.06951 3.04325 -0.07056 -1.28826 0.76655 2.95167 0.85952 2.91433 -1.18373 2.84996 -1.37842 0.80670 0.01511 -3.10033 3.13055 0.01511 0.02208 3.13762 -3.01000 0.10555 -0.03255 -3.14090 3.10185 -0.00650 0.02606 -3.09737 -3.14017 0.01958 -3.09070 0.01864 0.03267 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.004953 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.526090e-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 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 22 20 18 39 21 40 5 8 14 6 7 23 9 11 12 24 25 10 26 27 10 15 28 29 13 16 13 17 18 20 30 31 19 32 19 33 22 34 21 35 36 37 22 38 1.8909 1.4178 0.9907 1.3995 0.9942 1.4862 1.4835 1.4786 1.5324 1.5538 1.1248 1.4147 1.4314 1.52 1.1033 1.1079 1.5344 1.1056 1.121 1.5188 1.4182 1.1075 1.1069 1.487 1.4226 1.4317 1.41 1.4166 1.5305 1.1032 1.1208 1.4084 1.0967 1.4124 1.0963 1.4149 1.0955 1.4194 1.0955 1.1004 1.1017 1.406 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 18 21 5 5 8 4 4 4 6 6 7 5 5 9 5 5 5 12 12 24 4 4 4 10 10 26 6 6 10 8 8 8 9 9 28 6 6 13 7 7 13 11 11 12 4 4 4 20 20 30 9 9 19 11 11 19 12 12 22 2 2 13 15 15 16 1 1 1 14 14 36 3 3 18 17 17 21 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 39 40 8 14 14 6 7 23 7 23 23 9 11 11 12 24 25 24 25 25 10 26 27 26 27 27 10 15 15 9 28 29 28 29 29 13 16 16 13 17 17 12 18 18 20 30 31 30 31 31 19 32 32 19 33 33 22 34 34 13 21 21 16 35 35 14 36 37 36 37 37 18 22 22 21 38 38 111.1803 108.2773 113.0434 113.5574 111.6143 112.7276 112.382 110.3743 106.8273 107.1981 107.0124 122.6697 116.9936 120.2876 108.5799 111.3793 107.9255 110.0999 112.1763 106.6813 110.3873 108.4465 111.3833 109.6633 109.7842 107.0999 119.8111 119.6287 120.5507 111.1167 108.6613 110.064 109.3685 110.2944 107.2379 118.4994 119.0051 122.3557 117.5132 122.5507 119.9153 118.3757 123.4944 118.1298 113.4661 110.2312 111.105 108.7385 106.99 105.9809 120.5659 119.2836 120.1337 120.5097 120.234 118.9559 121.2418 119.3755 119.3815 125.3914 113.1333 121.4585 119.9515 120.2102 119.8213 111.3352 105.1097 105.0253 112.5403 111.7128 110.6676 119.903 120.262 119.8267 119.2767 121.8144 118.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 39 39 40 40 8 8 8 14 14 14 5 5 5 14 14 14 5 5 5 8 8 8 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 11 11 5 5 9 9 5 5 24 24 25 25 4 4 4 26 26 26 27 27 27 6 6 6 15 15 15 6 6 10 10 6 6 16 16 6 6 13 13 7 7 17 17 7 7 13 13 11 11 12 12 4 4 4 30 30 30 31 31 31 9 9 32 32 11 11 33 33 12 12 34 34 2 2 13 13 3 3 18 2 2 3 3 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 18 18 21 21 5 5 5 5 5 5 8 8 8 8 8 8 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 22 22 22 13 21 18 22 6 7 23 6 7 23 10 26 27 10 26 27 20 30 31 20 30 31 9 11 9 11 9 11 12 24 25 12 24 25 12 24 25 10 15 10 15 13 16 13 16 13 17 13 17 13 17 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 19 32 19 32 12 18 12 18 19 33 19 33 11 18 11 18 22 34 22 34 2 21 2 21 1 36 37 1 36 37 1 36 37 16 35 16 35 15 35 15 35 21 38 21 38 3 22 3 22 17 38 17 -12.841 165.6771 -1.0704 177.8824 40.3727 161.1647 -79.4638 168.8462 -70.3618 49.0098 -64.1504 175.6915 58.0792 166.3769 46.2188 -71.3936 144.008 21.784 -95.3944 -86.7894 150.9866 33.8082 -8.4399 169.0167 -132.3567 45.0999 113.2133 -69.3301 172.9055 51.5102 -65.2736 -62.9651 175.6395 58.8558 51.5903 -69.805 173.4113 -0.144 178.7384 -177.5194 1.363 -0.9963 -176.7997 176.5243 0.7209 39.2759 -139.063 161.453 -16.8859 -79.9109 101.7502 52.7228 -67.6534 175.1951 172.1468 51.7705 -65.381 -70.4423 169.1814 52.0299 -21.7207 98.2363 -144.0595 159.4074 -80.6357 37.0685 -2.1747 179.3132 176.6993 -1.8128 -26.798 153.2869 148.8568 -31.0583 -2.0414 171.5997 -177.6752 -4.034 5.7007 -174.3796 -175.9146 4.0051 177.178 -2.4148 -1.1224 179.2849 -5.7201 175.8775 174.3646 -4.0378 -73.881 43.8358 169.047 49.1677 166.8845 -67.9043 163.2245 -79.0587 46.1525 0.868 -177.6317 179.3675 0.8678 1.262 179.7676 -172.4595 6.0461 -1.8666 -179.9616 177.7262 -0.3689 1.4945 -177.463 -179.9217 1.1208 -177.0822 1.0691 1.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6510999999998 AuxInfo=1/0/N:19,15,16,17,22,10,20,8,14,7,9,12,11,5,21,6,13,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40ClOONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s8s9;s6;s7;s11s12;s4;s9;s11;s12;s2s13;s15s16;s1s14;s3s18;s17s21;s5;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s19;s20;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.332099 0.000000 10.353656 2.689779 0.000000 3.050655 6.573530 7.858908 0.000000 4.399422 5.136908 6.406041 1.486200 0.000000 5.328110 4.334386 6.157283 2.516536 1.532483 0.000000 4.696369 4.959342 5.664974 2.506182 1.545753 2.502475 0.000000 3.595901 7.073022 8.700590 1.471682 2.420960 2.848942 3.802228 0.000000 5.354921 5.265069 7.375305 2.858279 2.548839 1.408698 3.744736 2.520302 0.000000 4.433823 6.703319 8.679029 2.457524 2.945686 2.530753 4.291616 1.525748 1.503316 0.000000 6.551860 2.965627 4.942282 3.809762 2.548457 1.418213 2.874964 4.257686 2.453628 3.834452 0.000000 6.205112 3.687667 4.152654 3.843126 2.526712 2.888787 1.512457 4.943694 4.288773 5.215641 2.492636 0.000000 6.978948 2.435847 3.690541 4.336148 2.901110 2.504390 2.526792 5.119675 3.801664 5.034047 1.480923 1.411751 0.000000 2.712547 7.516220 8.431519 1.466823 2.451954 3.820658 3.008844 2.392447 4.285432 3.743216 4.990960 4.396716 5.206570 0.000000 6.570178 5.171930 7.582879 4.246552 3.833881 2.429545 4.864425 3.804112 1.398075 2.504990 2.824438 5.123309 4.305040 5.682065 0.000000 7.562406 2.834754 5.286795 4.923706 3.828155 2.421335 4.239128 5.099944 2.792531 4.295077 1.406664 3.771833 2.531866 6.222110 2.413250 0.000000 7.033426 4.144405 3.643651 4.965694 3.760580 4.287292 2.522341 6.164270 5.690077 6.572598 3.789382 1.403353 2.446736 5.215253 6.504163 4.955162 0.000000 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2.567113 2.410283 8.135561 9.279279 6.405941 9.662649 1.811198 0.000000 7.907307 4.525645 2.651526 7.091888 5.818680 6.243048 4.764444 8.277007 7.636477 8.645554 5.436242 3.459860 3.951530 7.259676 8.265587 6.311924 2.197610 3.429623 7.692361 8.315897 2.158309 1.093622 5.553894 4.798247 5.338844 9.158024 8.300298 9.005040 9.568697 6.363535 7.788679 9.360274 6.092252 2.529051 8.442005 9.158592 8.771173 0.000000 8.888030 0.990689 3.647730 6.219194 4.838279 3.921164 5.044668 6.509331 4.703517 6.142726 2.656425 4.012955 2.616613 7.227332 4.523284 2.382470 4.718484 2.001637 3.513236 8.591420 3.215306 4.418744 4.645013 5.971008 5.443612 7.614841 6.274722 6.812194 6.603870 7.023262 7.497896 5.475099 2.022779 5.801058 3.942355 8.925215 9.395858 5.347054 0.000000 9.990449 2.113994 0.994213 8.017741 6.533023 6.167249 6.119943 8.717631 7.296680 8.657928 4.886554 4.635842 3.848722 8.669006 7.366692 5.032782 4.387408 2.435873 6.360613 10.002106 1.954414 3.242398 6.182297 6.720152 6.633555 9.788237 8.510730 9.233563 9.303450 8.093102 9.008878 8.387835 4.400814 5.359102 6.764558 10.602432 10.649691 3.612179 3.061292 0.000000 0.3739123 0.1789655 0.1296275 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= 255 255 255 255 255 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 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= 14878 NPrTT= 75206 LenC2= 13082 LenP2D= 41824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.28D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.36734588765 -1360.46427428566 -0.096928398013 -1360.64434425533 -0.180069969673 -1360.65974453822 -0.015400282881 -1360.68637338105 -0.026628842831 -1360.68825634737 -0.001882966322 -1360.68830733586 -0.000050988487 -1360.68833456000 -0.000027224144 -1360.68833658837 -0.000002028369 -1360.68854917486 -0.000212586489 -1360.68854956723 -0.000000392373 -1360.68854941273 0.000000154500 -1360.68854976538 -0.000000352647 -1360.68854977694 -0.000000011559 -1360.68854977742 -0.000000000480 -1360.68854977747 -0.000000000052 -1360.68854977752 -0.000000000046 -1360.68854978 17 1.356238210669e+03 -7.015674731784e+03 2.386802697133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621354840. IVT= 232470 IEndB= 232470 NGot= 2818572288 MDV= 2206522129 LenX= 2206522129 LenY= 2206451992 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.56393136e-01 4.86677222e-01 1.43347078e+00 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 8 8 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 1 1 0.012205914 0.005725638 -0.037192381 -0.029782390 0.023475313 0.003789477 -0.022333127 -0.010195527 0.002279323 -0.001184689 0.004087101 0.000394124 -0.002795884 0.000931327 -0.017780726 0.010687212 -0.004972213 0.004980986 -0.003154227 0.002581933 0.005341013 -0.001712167 0.017253906 -0.009566653 0.002387555 -0.005841799 -0.002550432 -0.004337039 -0.000244598 0.003230836 -0.003435533 -0.006522349 0.001401457 0.010120315 -0.007411815 -0.000932309 0.005967064 0.001590397 -0.002091535 0.005701082 0.004659429 -0.009824005 0.003705368 0.008614796 0.000902036 -0.008659925 0.009726113 -0.004777022 0.006404459 0.001863389 0.000825954 0.019432082 -0.023025070 -0.003345353 -0.002064456 0.006618048 -0.002040735 -0.000807124 -0.025235068 0.030251949 0.006453875 -0.007693033 -0.005186414 -0.004396727 -0.014228356 -0.003558638 -0.005397040 -0.005320077 0.014061316 0.002512900 -0.005425315 0.000144425 0.007627610 0.003022794 -0.004708535 0.005232984 -0.009685356 -0.001983613 -0.003461926 0.001026462 0.013829915 0.004669871 -0.001188021 -0.004219576 0.003222272 0.005896593 0.002183745 -0.003755236 -0.002340420 -0.003825345 -0.000241404 -0.002911925 0.015976885 0.005967986 0.003970613 0.000566496 -0.007079922 -0.004857542 -0.000929796 0.003713882 -0.004409686 -0.000265880 -0.003029088 0.005517893 -0.001198097 -0.000521835 0.007114821 0.000363544 0.000810574 -0.005709734 0.002314976 -0.006283928 -0.001702995 0.000729568 0.004889613 0.016897571 0.009187161 -0.007278954 0.018346762 0.003221858 0.037192381 0.009350178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1360.71501395431 -1360.71503670426 -0.000022749953 -1360.71514234239 -0.000105638131 -1360.71513968486 0.000002657527 -1360.71514371820 -0.000004033341 -1360.71514365530 0.000000062902 -1360.71514379668 -0.000000141379 -1360.71514380058 -0.000000003896 -1360.71514380102 -0.000000000441 -1360.71514380106 -0.000000000045 -1360.71514380111 -0.000000000045 -1360.71514380 11 1.354936310798e+03 -6.981629293553e+03 2.370531292774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621354840. IVT= 232470 IEndB= 232470 NGot= 2818572288 MDV= 2206522129 LenX= 2206522129 LenY= 2206451992 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.681244 -18.803526 -18.782124 -14.000834 -9.967872 -9.961619 -9.957769 -9.941801 -9.941301 -9.931898 -9.927345 -9.921229 -9.920154 -9.919898 -9.913333 -9.912814 -9.911420 -9.909474 -9.906996 -9.902668 -9.900827 -9.898382 -9.159902 -6.985645 -6.972189 -6.971756 -0.984778 -0.954919 -0.860563 -0.801696 -0.776953 -0.764523 -0.733645 -0.719138 -0.696672 -0.677226 -0.668993 -0.660042 -0.626223 -0.587961 -0.584683 -0.576863 -0.547323 -0.546558 -0.518820 -0.502068 -0.493207 -0.482305 -0.461424 -0.455607 -0.433078 -0.429340 -0.425267 -0.412589 -0.408298 -0.399580 -0.394360 -0.383143 -0.375148 -0.372730 -0.366147 -0.365492 -0.354343 -0.350938 -0.344423 -0.336938 -0.336012 -0.328036 -0.321358 -0.316047 -0.313074 -0.306453 -0.302146 -0.286101 -0.281142 -0.275894 -0.249748 -0.246325 -0.244610 -0.223759 -0.197190 -0.182443 -0.174605 -0.067189 -0.045571 -0.025445 -0.019855 -0.007872 0.027375 0.071354 0.077113 0.083547 0.086107 0.088083 0.089725 0.106449 0.109793 0.111404 0.113383 0.115518 0.123746 0.133490 0.137874 0.140571 0.145065 0.153526 0.156257 0.162502 0.166845 0.169956 0.174412 0.178529 0.183095 0.188225 0.199843 0.204358 0.206075 0.220877 0.222958 0.226620 0.233173 0.240214 0.247604 0.251765 0.263276 0.268326 0.277599 0.282325 0.288814 0.292822 0.300475 0.305624 0.308327 0.316517 0.323837 0.332388 0.338441 0.345557 0.347675 0.356588 0.359384 0.365319 0.367476 0.375960 0.378776 0.382333 0.389727 0.394230 0.396147 0.401930 0.403766 0.413706 0.416810 0.422817 0.429214 0.433792 0.439871 0.442794 0.461069 0.463869 0.469294 0.473903 0.493284 0.502032 0.505144 0.514916 0.524702 0.531949 0.556221 0.563807 0.571971 0.575709 0.589023 0.602858 0.608286 0.615606 0.623170 0.626917 0.641594 0.643095 0.662585 0.680690 0.701279 0.711445 0.726981 0.738264 0.744643 0.751179 0.774423 0.777055 0.792967 0.810554 0.825226 0.844567 0.855673 0.876739 0.887644 0.893150 0.900471 0.917144 0.928588 0.934383 0.939516 0.962111 0.967902 0.974055 0.975423 0.985023 1.003770 1.012884 1.027955 1.062792 1.072632 1.099132 1.099873 1.107180 1.117543 1.127373 1.136311 1.149535 1.174076 1.181950 1.191411 1.201132 1.211906 1.240433 1.261137 1.273950 1.283050 1.346095 1.380519 1.415138 1.435867 1.457090 1.474609 1.652801 1.703222 1.757213 5.911491 5.927796 5.941590 8.668207 22.287072 22.452765 22.492821 22.536074 22.560918 22.584764 22.595745 22.611148 22.632616 22.647847 22.664700 22.682160 22.700807 22.711661 22.735285 22.746019 22.803951 22.818667 31.573703 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22405 0.97389 1.01244 1.08126 0.92580 1.80143 1.80033 1.78569 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0.23817 0.51122 0.23726 0.47153 0.14531 0.47230 0.14451 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 O O 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 H H -0.064426 -0.483294 -0.431823 -0.124133 -0.185161 0.068311 -0.661187 -0.414277 0.331985 -0.546638 0.209623 0.450531 0.097353 -0.317063 -0.426994 -0.477121 -0.481609 -0.031986 -0.258319 -0.568041 0.114515 -0.345435 0.217902 0.235318 0.252574 0.210674 0.199091 0.244200 0.210384 0.242365 0.208476 0.238368 0.279305 0.243050 0.231222 0.262688 0.251695 0.251521 0.383163 0.383193 0.00000 1.24469547e+00 1.06504971e+00 1.23002981e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1637 2.7071 3.1264 5.2069 -137.6249 -127.4114 -139.5413 -4.0080 10.4628 -4.9381 -2.7657 7.4478 -4.6821 -4.0080 10.4628 -4.9381 -3.0553 118.0014 22.4966 -44.6793 88.2669 57.4004 -36.5603 32.0495 12.4192 -32.5451 -6722.2012 -3248.5696 -543.1293 104.2329 213.2694 374.2616 -196.1738 66.8527 -129.8775 -1695.7946 -1236.6421 -698.9847 -125.3272 118.7820 92.1793 0 -1360.7151438 5.222E-9 1.107E-5 -2.0562448,5.5372698,-3.481025,-2.9798392,7.7788428,-3.6713805 C01 [X(C18H18Cl1N1O2)] 1.2446955 1.0650497 1.2300298 @ 0.000011787 0.000000356 0.000014296 0.000001107 -0.000000517 -0.000008516 -0.000017115 -0.000013580 -0.000002507 -0.000013476 0.000015546 0.000062525 -0.000003985 -0.000000175 -0.000030543 0.000018094 0.000004065 0.000002739 -0.000006689 -0.000000513 0.000014314 -0.000009009 0.000001734 -0.000030034 -0.000002432 -0.000004035 -0.000002605 -0.000006654 0.000003540 0.000013109 -0.000003064 -0.000006604 -0.000006786 0.000006999 0.000010572 0.000008679 0.000000639 -0.000007245 -0.000004814 -0.000011891 0.000016163 -0.000032624 -0.000001817 0.000004708 -0.000005022 0.000003933 0.000012754 -0.000006331 -0.000007765 -0.000000484 -0.000005591 0.000001129 0.000003213 0.000001942 0.000002166 -0.000007154 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AuxInfo=1/0/N:19,15,16,17,22,10,20,8,14,7,9,12,11,5,21,6,13,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40ClOONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s8s9;s6;s7;s11s12;s4;s9;s11;s12;s2s13;s15s16;s1s14;s3s18;s17s21;s5;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s19;s20;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000156376 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:19,15,16,17,22,10,20,8,14,7,9,12,11,5,21,6,13,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40ClOONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s8s9;s6;s7;s11s12;s4;s9;s11;s12;s2s13;s15s16;s1s14;s3s18;s17s21;s5;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s19;s20;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3728.inp" -scrdir="/scratch/" chk=000156376-Freq.chk nprocshared=8 mem=21GB #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 000156376 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 16 16 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 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 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 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 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| 0.000130 0.000042 0.063960 0.012815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.915644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.4465611519 264 612 264 83 83 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 0 297.6510999999998 AuxInfo=1/0/N:19,15,16,17,22,10,20,8,14,7,9,12,11,5,21,6,13,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40ClOONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s8s9;s6;s7;s11s12;s4;s9;s11;s12;s2s13;s15s16;s1s14;s3s18;s17s21;s5;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s19;s20;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.963134 0.000000 9.509176 2.675822 0.000000 3.390554 6.557051 7.816689 0.000000 4.264235 5.104193 6.349799 1.486168 0.000000 5.432147 4.395571 6.194814 2.513299 1.532392 0.000000 3.937910 5.035373 5.750056 2.526196 1.553817 2.478133 0.000000 4.483649 7.038468 8.662717 1.483464 2.476955 2.826831 3.835098 0.000000 5.864334 5.359308 7.433024 2.881990 2.586497 1.414689 3.681918 2.517976 0.000000 5.304851 6.782757 8.723388 2.478099 2.997044 2.538568 4.233696 1.534403 1.518772 0.000000 6.423796 3.061756 4.997069 3.812557 2.527521 1.431408 2.843890 4.246424 2.468371 3.857538 0.000000 5.362976 3.783962 4.233143 3.830731 2.495922 2.909472 1.519954 4.965634 4.294641 5.218438 2.506866 0.000000 6.451940 2.518548 3.744660 4.302927 2.837151 2.508214 2.524012 5.093988 3.812388 5.043336 1.486956 1.431719 0.000000 2.832601 7.455663 8.345445 1.478608 2.480219 3.836435 3.116858 2.450082 4.331740 3.790578 5.003339 4.407014 5.174129 0.000000 7.150189 5.302745 7.663439 4.296446 3.876185 2.448777 4.791146 3.822474 1.418230 2.551033 2.837901 5.126077 4.323466 5.749945 0.000000 7.597043 3.012685 5.371066 4.961569 3.839115 2.459153 4.178824 5.121818 2.834820 4.352675 1.422587 3.768233 2.549298 6.268157 2.442263 0.000000 5.894257 4.214280 3.717839 4.951552 3.730894 4.310671 2.569899 6.193003 5.702602 6.580829 3.803853 1.409958 2.459937 5.216046 6.512486 4.949666 0.000000 7.751137 1.417787 2.440041 5.653505 4.169681 3.787518 3.818299 6.384837 4.997019 6.314442 2.557826 2.443120 1.416555 6.432107 5.270503 3.096524 2.804218 0.000000 7.918119 4.290615 6.757378 5.156272 4.364958 2.834259 4.990746 4.952618 2.454883 3.846510 2.461437 4.918202 3.837894 6.579566 1.408394 1.412377 6.200739 4.491755 0.000000 1.890870 8.807732 9.626365 2.516152 3.757015 4.994469 4.106687 3.255276 5.276435 4.454159 6.208831 5.537445 6.421692 1.530505 6.657486 7.406707 6.258639 7.731042 7.599927 0.000000 8.128194 2.367701 1.399483 6.472217 5.016895 4.959068 4.352096 7.387543 6.261040 7.489449 3.855705 2.834133 2.473846 7.014901 6.640966 4.478916 2.434058 1.419389 5.885030 8.264754 0.000000 7.307840 3.677594 2.432839 6.184034 4.847848 5.173124 3.869385 7.312624 6.559592 7.607927 4.342950 2.461581 2.858105 6.498165 7.173335 5.246917 1.414922 2.444745 6.617233 7.621365 1.406019 0.000000 4.907107 4.881089 6.002371 2.153586 1.124827 2.152385 2.168480 2.914261 3.239014 3.667579 2.852631 2.628840 2.890433 2.677438 4.444989 4.187313 3.664503 3.995408 4.827584 4.160195 4.751088 4.627051 0.000000 3.306944 5.878143 6.223500 2.747111 2.209403 3.459799 1.103288 4.202745 4.589702 4.888685 3.914601 2.163354 3.425873 2.783580 5.793427 5.272306 2.681964 4.579326 6.076190 3.613915 4.850009 4.081555 2.582864 0.000000 3.752737 5.466673 6.292997 2.800525 2.168305 2.670489 1.107926 4.031274 3.617975 4.140112 3.047387 2.192951 2.994353 3.584970 4.613967 4.165791 3.199108 4.312294 4.837335 4.261559 4.908320 4.459888 3.076794 1.773837 0.000000 4.314380 8.138231 9.698030 2.112111 3.415151 3.892717 4.622993 1.105622 3.468996 2.172209 5.321120 5.882873 6.136441 2.578611 4.685253 6.172614 7.044551 7.448639 5.910400 2.891685 8.402633 8.233402 3.840866 4.809161 4.737698 0.000000 5.303605 6.846652 8.510439 2.160973 2.751438 3.059608 4.261888 1.120955 2.859334 2.185245 4.355109 5.164419 5.155368 2.828716 4.051586 5.219733 6.347339 6.309371 5.093544 3.885342 7.317713 7.344073 2.755054 4.628633 4.685925 1.791027 0.000000 4.928360 7.394871 9.247995 2.777017 3.476869 3.109770 4.417912 2.160662 2.156135 1.107506 4.364719 5.545617 5.509042 4.036943 2.994045 4.807999 6.879984 6.841052 4.259234 4.360046 7.969724 7.988617 4.348362 5.016447 4.062221 2.438070 3.087471 0.000000 6.245581 7.345989 9.456631 3.435893 3.965101 3.382188 5.289053 2.178288 2.167495 1.106887 4.589109 6.187411 5.869259 4.612805 2.725653 4.864659 7.559550 7.048434 4.108797 5.228994 8.289185 8.516990 4.470255 5.945135 5.233484 2.547488 2.470738 1.782785 0.000000 2.899462 7.110087 7.671321 2.128721 2.516133 4.034882 2.698830 3.355874 4.837714 4.590955 4.961452 3.835744 4.809129 1.103186 6.230854 6.328131 4.408935 5.970392 6.864686 2.155060 6.356577 5.691666 2.524636 2.074323 3.363655 3.650330 3.613304 4.856075 5.483452 0.000000 3.787904 7.784843 8.734768 2.153143 3.057533 4.308219 3.963253 2.548964 4.702599 4.061535 5.489875 5.076270 5.702560 1.120829 6.092365 6.721295 5.861856 6.868389 6.973119 2.145045 7.471621 7.040170 2.906554 3.677905 4.561948 2.560172 2.518536 4.505573 4.676857 1.775986 0.000000 7.693361 6.300876 8.724124 4.924457 4.759200 3.438566 5.743731 4.190942 2.176185 2.749439 3.934615 6.189105 5.419985 6.358069 1.096725 3.437460 7.583736 6.349056 2.176520 7.127518 7.728255 8.268416 5.341840 6.700179 5.497191 4.874105 4.439015 3.058020 2.539604 6.969679 6.638508 0.000000 8.387841 2.492522 4.834422 5.930214 4.710878 3.454305 4.802905 6.189706 3.925190 5.440713 2.190026 4.099016 2.788615 7.180147 3.425360 1.096296 5.064832 2.862511 2.167010 8.328167 4.150080 5.093764 4.988074 5.871885 4.777287 7.245781 6.269501 5.847281 5.945251 7.129498 7.660814 4.330446 0.000000 5.394832 5.308468 4.600812 5.081234 4.097280 4.948449 2.784738 6.449461 6.302659 6.991444 4.673366 2.168734 3.450109 5.083865 7.239572 5.884517 1.095487 3.899543 7.063591 5.942401 3.424090 2.173260 4.076629 2.461997 3.358123 7.177109 6.679791 7.197992 8.017166 4.157264 5.786169 8.277566 6.066323 0.000000 8.927815 4.734665 7.268032 6.221755 5.459902 3.929596 6.034696 5.936193 3.447384 4.724550 3.451699 5.877331 4.721753 7.657062 2.176309 2.175722 7.099253 5.172735 1.095484 8.642631 6.544962 7.393349 5.904742 7.128336 5.822676 6.847391 6.059590 5.066389 4.827908 7.958618 8.036385 2.510231 2.489968 7.997782 0.000000 2.423033 9.241002 10.301147 2.709463 4.141218 5.132482 4.688848 3.002021 5.114175 4.042146 6.454785 6.165484 6.896399 2.201045 6.423326 7.518526 7.036928 8.257705 7.507146 1.100423 8.929794 8.395299 4.666448 4.395858 4.681326 2.341601 3.766958 3.809424 4.692022 3.084419 2.639339 6.734279 8.499628 6.813247 8.497309 0.000000 2.422648 9.574453 10.225280 3.463842 4.617752 5.943535 4.922481 4.113060 6.275001 5.425546 7.125300 6.267447 7.225270 2.191753 7.670290 8.371617 6.831863 8.470143 8.608773 1.101697 8.896374 8.167860 4.829447 4.270165 5.188612 3.650589 4.561168 5.391639 6.119866 2.567114 2.410283 8.135561 9.279279 6.405941 9.662649 1.811199 0.000000 7.907307 4.525645 2.651526 7.091888 5.818680 6.243047 4.764444 8.277007 7.636476 8.645553 5.436242 3.459859 3.951529 7.259675 8.265586 6.311924 2.197609 3.429622 7.692360 8.315897 2.158309 1.093621 5.553893 4.798247 5.338844 9.158023 8.300297 9.005040 9.568696 6.363535 7.788679 9.360273 6.092251 2.529051 8.442004 9.158592 8.771173 0.000000 8.888030 0.990689 3.647730 6.219195 4.838279 3.921164 5.044669 6.509331 4.703517 6.142726 2.656425 4.012955 2.616613 7.227332 4.523284 2.382471 4.718484 2.001637 3.513236 8.591420 3.215306 4.418744 4.645013 5.971008 5.443612 7.614841 6.274723 6.812194 6.603870 7.023262 7.497896 5.475099 2.022780 5.801058 3.942355 8.925216 9.395858 5.347054 0.000000 9.990448 2.113994 0.994213 8.017741 6.533023 6.167249 6.119944 8.717631 7.296680 8.657927 4.886554 4.635842 3.848722 8.669005 7.366691 5.032782 4.387408 2.435872 6.360612 10.002105 1.954414 3.242398 6.182296 6.720152 6.633555 9.788236 8.510730 9.233563 9.303449 8.093101 9.008878 8.387834 4.400814 5.359102 6.764558 10.602432 10.649691 3.612179 3.061291 0.000000 C18H18ClNO2 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 0 297.6510999999998 AuxInfo=1/0/N:19,15,16,17,22,10,20,8,14,7,9,12,11,5,21,6,13,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40ClOONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s8s9;s6;s7;s11s12;s4;s9;s11;s12;s2s13;s15s16;s1s14;s3s18;s17s21;s5;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s19;s20;s20;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3739123 0.1789655 0.1296275 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= 14878 NPrTT= 75206 LenC2= 13082 LenP2D= 41824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.28D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.41788123430 -1360.49528914255 -0.077407908243 -1360.66418856234 -0.168899419796 -1360.68133497745 -0.017146415109 -1360.71269876369 -0.031363786241 -1360.71501200509 -0.002313241400 -1360.71508053683 -0.000068531742 -1360.71511082174 -0.000030284909 -1360.71511254034 -0.000001718594 -1360.71512893255 -0.000016392215 -1360.71512925797 -0.000000325414 -1360.71512919939 0.000000058573 -1360.71512957342 -0.000000374026 -1360.71512959997 -0.000000026550 -1360.71512960047 -0.000000000506 -1360.71512960059 -0.000000000114 -1360.71512960055 0.000000000034 -1360.71512960 17 1.354936420057e+03 -6.981629727574e+03 2.370531616764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 2818572288 MDV= 2206522749 LenX= 2206522749 LenY= 2206452612 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= 34980 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134218. 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= 34980 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= 1.50D-14 1.00D-09 XBig12= 5.53D+02 1.25D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.61D+02 2.10D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.33D-01 5.57D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 3.89D-04 1.66D-03. 83 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 7.96D-08 1.82D-05. 12 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.88D-12 3.07D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 5.13D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.181 19.895 258.872 3.612 -3.171 129.719 485.494 34.079 500.575 -3.402 -5.280 232.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3394.300S 2017-08-31T13:26:09.000+02:00 -100.68119 -18.80352 -18.78213 -14.00083 -9.96788 -9.96163 -9.95775 -9.94180 -9.94129 -9.93190 -9.92735 -9.92124 -9.92016 -9.91991 -9.91333 -9.91282 -9.91143 -9.90948 -9.90700 -9.90268 -9.90084 -9.89839 -9.15985 -6.98560 -6.97214 -6.97170 -0.98478 -0.95492 -0.86056 -0.80170 -0.77696 -0.76451 -0.73365 -0.71914 -0.69668 -0.67723 -0.66899 -0.66004 -0.62622 -0.58796 -0.58469 -0.57687 -0.54733 -0.54656 -0.51882 -0.50207 -0.49321 -0.48231 -0.46143 -0.45561 -0.43308 -0.42934 -0.42527 -0.41259 -0.40830 -0.39958 -0.39436 -0.38315 -0.37515 -0.37273 -0.36614 -0.36549 -0.35435 -0.35094 -0.34443 -0.33694 -0.33601 -0.32804 -0.32136 -0.31605 -0.31308 -0.30645 -0.30215 -0.28610 -0.28115 -0.27590 -0.24972 -0.24628 -0.24461 -0.22376 -0.19719 -0.18244 -0.17460 -0.06719 -0.04558 -0.02543 -0.01986 -0.00788 0.02736 0.07135 0.07711 0.08355 0.08612 0.08808 0.08973 0.10643 0.10979 0.11139 0.11338 0.11552 0.12374 0.13349 0.13787 0.14057 0.14506 0.15352 0.15626 0.16250 0.16684 0.16996 0.17442 0.17852 0.18310 0.18822 0.19985 0.20436 0.20608 0.22088 0.22297 0.22662 0.23315 0.24021 0.24760 0.25176 0.26328 0.26832 0.27756 0.28235 0.28879 0.29280 0.30048 0.30562 0.30836 0.31651 0.32384 0.33240 0.33842 0.34553 0.34767 0.35657 0.35937 0.36531 0.36748 0.37596 0.37877 0.38233 0.38971 0.39424 0.39614 0.40185 0.40372 0.41370 0.41681 0.42281 0.42922 0.43377 0.43987 0.44280 0.46107 0.46383 0.46926 0.47389 0.49329 0.50200 0.50514 0.51488 0.52468 0.53196 0.55622 0.56380 0.57198 0.57571 0.58903 0.60284 0.60829 0.61560 0.62318 0.62690 0.64159 0.64309 0.66259 0.68066 0.70128 0.71144 0.72699 0.73830 0.74462 0.75119 0.77444 0.77705 0.79297 0.81056 0.82523 0.84456 0.85568 0.87676 0.88764 0.89315 0.90048 0.91715 0.92859 0.93438 0.93950 0.96212 0.96793 0.97403 0.97544 0.98502 1.00374 1.01288 1.02794 1.06279 1.07264 1.09911 1.09987 1.10721 1.11752 1.12739 1.13632 1.14953 1.17408 1.18195 1.19145 1.20113 1.21190 1.24041 1.26112 1.27392 1.28308 1.34608 1.38051 1.41512 1.43586 1.45709 1.47459 1.65284 1.70323 1.75720 5.91153 5.92784 5.94159 8.66826 22.28706 22.45276 22.49283 22.53607 22.56091 22.58475 22.59574 22.61115 22.63261 22.64784 22.66469 22.68216 22.70080 22.71165 22.73528 22.74601 22.80394 22.81866 31.57371 41.50886 41.53485 217.54130 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 O O 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 H H -0.064522 -0.483277 -0.431802 -0.124319 -0.184879 0.068351 -0.661261 -0.414345 0.331817 -0.546500 0.209657 0.450570 0.097341 -0.317019 -0.426949 -0.477104 -0.481706 -0.031997 -0.258335 -0.567922 0.114506 -0.345480 0.217868 0.235318 0.252599 0.210685 0.199062 0.244154 0.210361 0.242362 0.208484 0.238339 0.279342 0.243115 0.231231 0.262670 0.251675 0.251555 0.383151 0.383205 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 Cl O O N C C C C C C C C C C C C C C C C C C -0.064522 -0.100127 -0.048597 -0.124319 0.032990 0.068351 -0.173344 -0.004597 0.331817 -0.091985 0.209657 0.450570 0.097341 0.133827 -0.188610 -0.197763 -0.238591 -0.031997 -0.027105 -0.053577 0.114506 -0.093925 0.00000 9.86888201e-01 1.37885430e+00 1.14985107e+00 2.68181072e+02 1.98950046e+01 2.58872490e+02 3.61236647e+00 -3.17075570e+00 1.29719312e+02 -6.2764 0.0004 0.0010 0.0016 6.1431 8.4470 24.7607 33.5798 62.0503 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 24.5172 33.5418 62.0378 67.3136 92.0071 137.2118 147.7261 171.9709 204.7015 211.8984 225.7148 265.7917 281.7485 298.6025 323.2557 326.6958 347.2255 373.3239 390.7765 395.2299 415.6114 434.6048 463.1588 476.6730 495.3664 503.3993 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