Gaussian 09 GINC-KIMIK2072 CBGUSER 000189417 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.2627031999998 0 1 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,8,7,6,19,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:35SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s8s9;s6;s6;s7;s7;s11;s12;s13;s14;s2s15s16;s17s18;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15104.inp" -scrdir="/scratch/" chk=000189417.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189417 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 32 19 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 31.9720718 18.9984033 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 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 21 21 10 21 19 4 5 6 8 7 9 11 12 13 14 10 22 10 23 15 24 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 33 34 35 1.7545 1.8015 1.3342 1.3621 1.3659 1.4823 1.412 1.4833 1.4084 1.4054 1.4063 1.4045 1.4038 1.3931 1.0859 1.3986 1.0895 1.3961 1.0907 1.3961 1.093 1.3968 1.0893 1.3975 1.0908 1.3982 1.0887 1.3979 1.0891 1.3991 1.0888 1.3983 1.0888 1.0887 1.1006 1.0961 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 3 3 6 3 3 7 4 4 11 5 5 13 4 4 10 5 5 10 1 1 8 6 6 15 6 6 16 7 7 17 7 7 18 11 11 19 12 12 19 13 13 20 14 14 20 2 2 15 17 17 18 1 1 1 33 33 34 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 6 8 8 7 9 9 11 12 12 13 14 14 10 22 22 10 23 23 8 9 9 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 15 16 16 18 32 32 33 34 35 34 35 35 106.2184 118.5562 116.5956 122.4374 120.9664 116.7224 122.2061 121.0711 119.9546 119.9296 120.1136 119.8966 120.2207 119.8826 118.0451 119.7784 122.1711 118.2178 120.1754 121.6015 124.2639 115.2057 120.5304 120.4266 120.0411 119.5283 120.3961 119.6031 119.999 119.8799 120.1753 119.9414 119.8962 119.7604 120.3409 117.9262 120.8052 121.2677 117.9421 120.7462 121.3104 120.1838 119.84 119.976 120.1691 119.8084 120.022 118.3635 118.4506 123.1858 119.9837 119.9891 120.0267 107.1231 112.4128 112.3985 107.8268 107.7618 109.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 10 5 5 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 4 4 22 22 5 5 23 23 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 21 21 21 4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 9 33 34 35 6 8 7 9 11 12 11 12 10 22 10 22 13 14 13 14 10 23 10 23 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 1 9 1 9 1 8 1 8 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 2 16 2 16 2 15 2 15 18 32 18 32 17 32 17 32 -1.6739 178.3427 -178.6514 63.0818 -60.4723 -179.3408 0.9417 179.3169 -0.9023 136.6668 -42.7942 -43.6113 136.9278 -0.3717 178.7965 179.9229 -0.9089 -136.1569 43.7365 44.0596 -136.0469 0.297 -178.8818 -179.9316 0.8896 179.5774 -1.154 -0.9627 178.306 -179.3709 1.1152 1.169 -178.3449 -179.4932 1.184 0.613 -178.7099 179.3063 -1.2622 -0.8002 178.6313 179.7591 -0.2584 0.612 -179.4054 -179.7227 0.2932 -0.5562 179.4597 0.1988 179.8603 -179.0736 0.5879 -0.5989 179.8084 178.9131 -0.6796 -0.0283 -179.8799 179.2962 -0.5555 0.4034 -179.8587 -179.0247 0.7131 -179.7139 0.3797 0.6262 -179.2801 179.9138 -0.1799 -0.4958 179.4104 -0.3703 179.8677 179.4812 -0.2808 0.182 179.9439 -179.5553 0.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10638 LenP2D= 33682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.55D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00438 0.00508 0.01266 0.01715 0.01735 0.01832 0.01849 0.01951 0.01993 0.02026 0.02058 0.02069 0.02082 0.02087 0.02099 0.02102 0.02103 0.02107 0.02109 0.02114 0.02118 0.02119 0.02128 0.02132 0.02134 0.02152 0.02219 0.02267 0.03263 0.09664 0.10595 0.13447 0.14338 0.15145 0.15893 0.15998 0.16000 0.16000 0.16002 0.16011 0.16021 0.16056 0.16113 0.16121 0.16172 0.21326 0.21955 0.22002 0.22080 0.22652 0.23201 0.23324 0.23542 0.24110 0.24909 0.24994 0.25033 0.25138 0.25391 0.26745 0.27803 0.29482 0.33626 0.33895 0.34091 0.34155 0.34327 0.34530 0.34729 0.34792 0.34884 0.34935 0.34953 0.34959 0.34981 0.34994 0.35246 0.36817 0.38986 0.41207 0.41584 0.41672 0.42110 0.42754 0.44138 0.44529 0.45088 0.45550 0.45669 0.45840 0.45929 0.45980 0.47043 0.47710 0.49345 0.49925 0.52781 0.57037 RFO step: Lambda=-8.82416098D-08. 1 2 0.00097646 0.00000053 0.00000031 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.45036 3.54771 2.66396 2.58461 2.59339 2.82221 2.68709 2.82200 2.67972 2.68624 2.68770 2.68638 2.68604 2.66736 2.06290 2.67472 2.06601 2.66540 2.06873 2.66205 2.06612 2.66638 2.07018 2.66413 2.06719 2.65549 2.06673 2.65686 2.06693 2.67269 2.07062 2.67390 2.07073 2.07062 2.08007 2.08053 2.08067 1.79436 2.08129 2.02982 2.13012 2.12312 2.03398 2.12248 2.12664 2.13229 2.08184 2.06904 2.12890 2.08515 2.06912 2.07343 2.09654 2.11296 2.08047 2.10622 2.09632 2.17010 2.03518 2.07791 2.11443 2.10327 2.06513 2.11538 2.05795 2.10985 2.10637 2.10171 2.07476 2.10749 2.05985 2.11585 2.06324 2.12454 2.09536 2.06313 2.12431 2.09574 2.09926 2.08926 2.09464 2.09892 2.09027 2.09399 2.06944 2.07265 2.14108 2.08516 2.09785 2.10016 1.83465 1.93402 1.93189 1.91008 1.91106 1.93917 -0.02594 3.11771 -3.12217 1.09924 -1.06032 -3.14087 -0.01626 3.13916 -0.01655 -2.83623 0.30005 0.32227 -2.82463 0.03159 -3.08627 -3.12788 0.03743 -2.83878 0.29680 0.31696 -2.83064 0.03319 -3.08887 -3.12327 0.03786 -3.13764 0.03331 0.00923 -3.10301 3.13473 -0.00722 -0.01198 3.12926 -3.13970 0.03018 0.00784 -3.10545 3.13740 -0.00273 -0.00999 3.13306 3.12968 -0.01402 -0.03587 3.10362 3.12274 -0.01691 -0.03828 3.10526 0.00016 -3.13207 3.11303 -0.01921 0.00520 -3.13393 -3.13603 0.00803 -0.00021 -3.13380 3.11352 -0.02007 0.00451 -3.13486 -3.13859 0.00523 3.13904 -0.00737 -0.01175 3.12503 3.14149 0.00472 -0.00252 -3.13929 -0.00543 3.14049 3.12813 -0.00913 0.00329 3.14056 -3.14053 -0.00327 0.00002 -0.00005 0.00001 -0.00002 0.00008 0.00007 0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00005 -0.00001 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00012 0.00000 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00019 -0.00012 0.00013 0.00010 -0.00022 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00023 0.00017 0.00015 -0.00006 -0.00009 0.00004 0.00013 -0.00017 0.00002 -0.00012 0.00009 -0.00002 0.00025 -0.00023 0.00003 -0.00005 0.00002 -0.00001 0.00008 -0.00007 0.00003 0.00005 -0.00008 0.00005 0.00003 -0.00008 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00002 -0.00001 0.00015 0.00016 -0.00001 -0.00001 -0.00009 -0.00018 -0.00135 -0.00118 0.00036 0.00020 0.00033 -0.00012 0.00015 0.00008 -0.00022 0.00127 0.00121 0.00101 0.00095 0.00006 0.00040 0.00034 0.00068 -0.00024 -0.00016 0.00006 0.00014 0.00009 0.00018 -0.00022 -0.00013 0.00003 0.00036 0.00009 0.00042 0.00001 0.00011 -0.00004 0.00005 -0.00004 -0.00015 -0.00012 -0.00022 0.00000 0.00003 0.00008 0.00010 -0.00001 -0.00018 -0.00036 -0.00054 -0.00005 0.00012 -0.00014 0.00003 -0.00009 -0.00008 -0.00041 -0.00041 0.00000 -0.00017 -0.00010 -0.00026 0.00006 0.00007 0.00017 0.00017 0.00001 0.00007 -0.00001 0.00005 0.00005 0.00004 0.00004 0.00003 0.00000 0.00001 0.00016 0.00017 0.00003 -0.00001 0.00002 -0.00002 -0.00006 -0.00003 -0.00013 -0.00009 3.45042 3.54747 2.66405 2.58457 2.59361 2.82239 2.68714 2.82207 2.67958 2.68634 2.68763 2.68641 2.68605 2.66742 2.06293 2.67486 2.06605 2.66534 2.06875 2.66211 2.06609 2.66639 2.07020 2.66416 2.06719 2.65555 2.06676 2.65688 2.06695 2.67269 2.07062 2.67393 2.07074 2.07063 2.08007 2.08057 2.08072 1.79417 2.08117 2.02995 2.13022 2.12290 2.03397 2.12248 2.12665 2.13228 2.08187 2.06903 2.12896 2.08510 2.06911 2.07348 2.09632 2.11314 2.08062 2.10616 2.09623 2.17014 2.03531 2.07774 2.11444 2.10316 2.06521 2.11536 2.05821 2.10962 2.10641 2.10167 2.07478 2.10748 2.05992 2.11579 2.06327 2.12459 2.09528 2.06319 2.12434 2.09566 2.09924 2.08925 2.09467 2.09894 2.09025 2.09399 2.06947 2.07269 2.14101 2.08515 2.09787 2.10015 1.83480 1.93418 1.93188 1.91008 1.91096 1.93899 -0.02730 3.11653 -3.12181 1.09944 -1.06000 -3.14099 -0.01612 3.13924 -0.01676 -2.83496 0.30127 0.32328 -2.82368 0.03165 -3.08587 -3.12755 0.03811 -2.83902 0.29664 0.31702 -2.83050 0.03328 -3.08869 -3.12349 0.03773 -3.13761 0.03367 0.00932 -3.10259 3.13474 -0.00711 -0.01202 3.12931 -3.13974 0.03004 0.00773 -3.10568 3.13741 -0.00271 -0.00991 3.13316 3.12967 -0.01421 -0.03623 3.10308 3.12269 -0.01679 -0.03842 3.10528 0.00008 -3.13215 3.11261 -0.01962 0.00520 -3.13410 -3.13613 0.00776 -0.00014 -3.13373 3.11369 -0.01989 0.00452 -3.13478 -3.13860 0.00528 3.13909 -0.00733 -0.01170 3.12506 3.14149 0.00473 -0.00236 -3.13912 -0.00540 3.14048 3.12815 -0.00915 0.00323 3.14053 -3.14065 -0.00336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.004234 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183971e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 21 21 10 21 19 4 5 6 8 7 9 11 12 13 14 10 22 10 23 15 24 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 33 34 35 1.8259 1.8774 1.4097 1.3677 1.3724 1.4935 1.4219 1.4933 1.418 1.4215 1.4223 1.4216 1.4214 1.4115 1.0916 1.4154 1.0933 1.4105 1.0947 1.4087 1.0933 1.411 1.0955 1.4098 1.0939 1.4052 1.0937 1.406 1.0938 1.4143 1.0957 1.415 1.0958 1.0957 1.1007 1.101 1.101 -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 = 0.0|-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 = 0.0001|-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 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 10 4 3 3 6 3 3 7 4 4 11 5 5 13 4 4 10 5 5 10 1 1 8 6 6 15 6 6 16 7 7 17 7 7 18 11 11 19 12 12 19 13 13 20 14 14 20 2 2 15 17 17 18 1 1 1 33 33 34 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 6 8 8 7 9 9 11 12 12 13 14 14 10 22 22 10 23 23 8 9 9 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 15 16 16 18 32 32 33 34 35 34 35 35 102.8092 119.2491 116.3001 122.0469 121.6456 116.5384 121.6092 121.8474 122.1713 119.2807 118.5473 121.9768 119.4703 118.5521 118.7989 120.1229 121.0639 119.2022 120.6778 120.1106 124.3374 116.607 119.0555 121.1476 120.5087 118.3229 121.2021 117.9121 120.8857 120.6862 120.4194 118.875 120.7501 118.0205 121.2293 118.2152 121.7272 120.0554 118.2088 121.7139 120.0771 120.2787 119.7056 120.0142 120.2595 119.7636 119.9768 118.5702 118.7544 122.6749 119.4709 120.1982 120.3305 105.1179 110.8109 110.6893 109.4398 109.4955 111.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 10 10 10 5 5 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 4 4 22 22 5 5 23 23 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 21 21 21 4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 8 9 33 34 35 6 8 7 9 11 12 11 12 10 22 10 22 13 14 13 14 10 23 10 23 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 1 9 1 9 1 8 1 8 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 2 16 2 16 2 15 2 15 18 32 18 32 17 32 17 -1.4864 178.6315 -178.8873 62.9816 -60.752 -179.9586 -0.9318 179.8605 -0.948 -162.5041 17.1918 18.4649 -161.8392 1.8102 -176.8305 -179.2146 2.1446 -162.6501 17.0056 18.1605 -162.1838 1.9016 -176.979 -178.95 2.1694 -179.7733 1.9084 0.5287 -177.7896 179.6066 -0.4137 -0.6864 179.2932 -179.8918 1.7293 0.4494 -177.9294 179.76 -0.1566 -0.5726 179.5108 179.3173 -0.8033 -2.0552 177.8242 178.9197 -0.9689 -2.1932 177.9183 0.0093 -179.4546 178.3634 -1.1005 0.2979 -179.5611 -179.6812 0.4599 -0.0119 -179.5533 178.3916 -1.1497 0.2584 -179.6141 -179.8277 0.2998 179.8539 -0.4222 -0.673 179.051 179.9942 0.2707 -0.1445 -179.8679 -0.311 179.9367 179.2289 -0.5234 0.1887 179.9407 -179.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.2627031999998 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,8,7,6,19,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:35SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s8s9;s6;s6;s7;s7;s11;s12;s13;s14;s2s15s16;s17s18;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.112334 0.000000 4.549747 6.311491 0.000000 4.066910 5.579296 1.362133 0.000000 3.988199 7.662487 1.365926 2.345196 0.000000 5.306517 4.097010 2.420851 1.482311 3.681295 0.000000 5.182128 8.588202 2.426529 3.682504 1.483296 4.842954 0.000000 2.787660 6.417367 2.431523 1.411974 2.772507 2.518878 4.255206 0.000000 2.669162 8.346051 2.428956 2.767737 1.408370 4.249417 2.517931 2.424103 0.000000 1.754499 7.778172 2.798717 2.404981 2.408800 3.776184 3.781897 1.393071 1.398609 0.000000 5.675194 3.607035 3.595749 2.500545 4.753567 1.405389 5.977523 3.047135 5.114286 4.390312 0.000000 6.417814 3.607577 2.931822 2.501026 4.259321 1.406316 5.150904 3.684831 5.082719 4.829237 2.436401 0.000000 5.508632 9.741106 3.597281 4.750987 2.499938 5.972751 1.404531 5.117635 3.048959 4.397054 6.964424 6.420172 0.000000 6.306151 8.540674 2.946915 4.269472 2.503405 5.163726 1.403819 5.092655 3.679795 4.833071 6.437830 5.084467 2.430662 0.000000 7.005985 2.346835 4.768940 3.785256 6.018515 2.431405 7.150532 4.399315 6.477430 5.764584 1.396149 2.818120 8.181044 7.450092 0.000000 7.624511 2.347575 4.286553 3.785492 5.633173 2.431836 6.469856 4.866166 6.452284 6.108009 2.817969 1.396144 7.719961 6.306998 2.459430 0.000000 6.825973 10.729570 4.766869 6.013178 3.781409 7.142381 2.424555 6.479301 4.399853 5.770601 8.179480 7.425344 1.396797 2.799845 9.328354 8.669951 0.000000 7.481861 9.659049 4.300415 5.643035 3.784322 6.485138 2.424728 6.460345 4.856760 6.108351 7.739543 6.312189 2.800195 1.397480 8.698812 7.446211 2.422436 0.000000 7.842222 1.334193 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9.906022 0.000000 8.697415 9.439429 4.868608 6.197286 4.689877 6.755589 3.450520 7.232816 5.940487 7.118152 8.099001 6.203972 3.917707 2.173027 8.850992 7.140844 3.438197 1.095783 8.402128 2.179974 9.992130 8.261587 6.162412 8.698215 5.224542 5.012750 2.520976 9.900402 7.071515 4.346508 0.000000 8.945300 11.598173 6.158817 7.515549 5.438379 8.420094 3.945302 8.227971 6.317922 7.697005 9.789135 8.107215 3.443151 3.443268 10.738875 9.216310 2.181723 2.183719 10.453605 1.095725 10.542149 9.315992 6.112789 10.226725 7.118851 4.336078 4.358042 11.784513 9.247424 2.513578 2.515807 0.000000 2.411227 9.786174 6.502382 5.617395 6.272659 6.464826 7.602256 4.198657 5.066208 3.831870 6.227778 7.832274 7.938641 8.770307 7.405872 8.808079 9.315518 10.032480 8.590448 10.282587 1.100728 3.696337 5.275257 5.319118 8.231123 7.281520 8.773371 7.554167 9.848524 9.738213 10.931579 11.334857 0.000000 2.491054 8.298741 5.402381 4.376990 5.434983 5.066916 6.856053 3.038748 4.472555 3.116240 4.849568 6.377521 7.384483 7.923669 6.000080 7.299521 8.791628 9.248269 7.106062 9.640320 1.100972 2.370020 4.983901 4.065809 6.817499 6.858121 7.814528 6.232971 8.317146 9.334379 10.089943 10.719936 1.797331 0.000000 2.489455 8.285843 5.372198 4.346921 5.407586 5.037787 6.829945 3.022734 4.441499 3.094178 4.686707 6.451482 7.449717 7.812410 5.870288 7.367390 8.840806 9.147158 7.088705 9.611321 1.101041 2.399095 4.940122 3.724922 6.953233 7.015082 7.637486 6.026285 8.434833 9.436972 9.941903 10.690126 1.798006 1.815894 0.000000 0.3034109 0.1709215 0.1101775 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10604 LenP2D= 33479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.39D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1245.46566337697 -1245.55778105562 -0.092117678657 -1245.73475000835 -0.176968952725 -1245.74399578524 -0.009245776893 -1245.77703980857 -0.033044023329 -1245.77955783407 -0.002518025502 -1245.77969382292 -0.000135988847 -1245.77972549676 -0.000031673837 -1245.77973208008 -0.000006583318 -1245.77978620468 -0.000054124602 -1245.77979409523 -0.000007890546 -1245.77979306017 0.000001035052 -1245.77979428757 -0.000001227399 -1245.77979430237 -0.000000014802 -1245.77979430308 -0.000000000709 -1245.77979430319 -0.000000000106 -1245.77979430314 0.000000000044 -1245.77979430 17 1.241466779191e+03 -6.089236603971e+03 2.017976176251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38316362e-01 -1.14578753e+00 -9.07476344e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 9 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 -0.032557392 -0.022870052 -0.000893813 0.054140248 0.025726929 0.001203975 0.001605660 0.007176598 -0.003855423 -0.000303163 0.002627906 -0.001123466 -0.000383420 0.001624904 -0.000954967 -0.010650829 -0.005354437 0.000044315 0.008703615 -0.008488715 0.000443709 0.008789047 0.007181513 0.002844559 -0.006874607 0.011290488 0.002779911 0.002625043 -0.000447848 0.001152432 0.000054528 -0.006784047 0.001231087 -0.006592563 0.004491559 -0.004125910 -0.002420493 -0.005714386 0.001409139 0.006555335 0.004164016 -0.003961463 0.002013995 -0.002346649 0.003049223 -0.002188388 0.002898288 -0.002696025 -0.008290105 -0.002021586 0.006236916 0.002003925 0.007400431 -0.006038232 -0.033535636 -0.016869214 -0.000299477 -0.009168893 0.006348517 0.000623027 0.022869404 -0.010658237 -0.000843664 0.003826219 -0.002852314 -0.000785150 -0.002431074 -0.001597754 -0.000848592 -0.001065576 -0.002134923 0.001931520 -0.001381291 -0.000980716 0.000429665 0.000575533 -0.003489696 0.002775013 0.002663495 -0.000873345 -0.000787305 0.004154781 0.001031488 0.001307802 0.003315641 0.002449909 -0.000918185 -0.003724362 -0.000573356 0.003031816 -0.000150541 0.003762032 -0.002899857 -0.003833603 0.003101120 0.000087814 -0.002264375 0.000104345 0.000077275 0.002153507 0.001102803 0.004018771 0.001766336 0.001574428 -0.003646440 0.054140248 0.009137805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1245.79697378414 -1245.79700153782 -0.000027753683 -1245.79700116714 0.000000370684 -1245.79700169041 -0.000000523271 -1245.79700171920 -0.000000028785 -1245.79700173047 -0.000000011275 -1245.79700173059 -0.000000000125 -1245.79700173065 -0.000000000052 -1245.79700173062 0.000000000027 -1245.79700173 9 1.240432783430e+03 -6.052448102550e+03 2.000157317584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.107723 -24.275170 -13.997383 -9.994572 -9.962241 -9.958381 -9.955599 -9.939792 -9.927683 -9.925607 -9.923858 -9.923337 -9.921234 -9.921147 -9.919598 -9.916778 -9.910635 -9.909955 -9.909606 -9.907594 -9.903051 -7.708835 -5.732289 -5.726833 -5.718001 -1.103144 -0.875307 -0.796786 -0.780165 -0.771885 -0.731610 -0.710169 -0.695413 -0.689781 -0.676260 -0.662593 -0.621397 -0.595940 -0.576238 -0.566901 -0.548406 -0.530143 -0.521018 -0.489109 -0.473311 -0.461009 -0.455105 -0.445393 -0.426898 -0.416089 -0.404812 -0.403965 -0.401762 -0.395858 -0.393584 -0.391730 -0.386463 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5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74106 1.22733 0.97815 1.00732 1.08242 0.86005 1.79423 1.78987 1.81101 0.21151 0.21215 0.20923 0.64696 0.59126 0.85670 0.49013 0.34409 0.93664 1.13099 0.86133 1.02578 0.91681 1.16470 1.35686 1.39461 0.37837 0.46698 0.50799 1.15969 0.83032 0.87817 0.76699 0.92457 1.15439 0.86197 -0.09434 0.31850 0.29299 1.17439 0.81378 0.76565 0.41969 0.89550 0.90691 0.76528 -0.05902 0.07868 0.21254 1.17441 0.81383 0.76880 0.40357 0.88250 0.92061 0.76148 -0.03612 0.02416 0.22535 1.17435 0.81382 0.75307 0.46632 0.90144 0.91429 0.78940 -0.15210 -0.20604 0.19386 1.17437 0.81383 0.75537 0.45610 0.90310 0.90098 0.79617 -0.17246 -0.11210 0.14824 1.17428 0.81392 0.74316 0.55058 0.92519 0.91548 0.80271 0.07033 0.01330 0.24915 1.17430 0.81397 0.74633 0.54643 0.93543 0.90987 0.79197 0.14069 0.01157 0.23229 1.17446 0.81388 0.74296 0.67727 0.94646 0.84946 0.76887 -0.04195 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0.50994 0.23583 0.50962 0.23429 0.51613 0.25766 0.51601 0.25680 0.51579 0.25447 0.50488 0.22801 0.50674 0.22455 0.50667 0.22589 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 S F 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 0.209889 -0.204425 -0.093235 0.026596 0.061397 0.351579 0.336408 -0.258124 -0.302849 -0.154173 -0.343278 -0.345346 -0.369914 -0.374303 -0.391148 -0.375670 -0.245766 -0.230473 0.324304 -0.237682 -0.859855 0.235548 0.242334 0.224192 0.282237 0.222643 0.272395 0.254225 0.256095 0.226208 0.227190 0.229737 0.267118 0.268705 0.267441 0.00000 -3.02232166e-01 -1.11887149e+00 1.08493385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7682 -2.8439 0.2758 2.9587 -128.4019 -109.3275 -135.0184 -16.5415 -1.2710 -2.4918 -4.1526 14.9218 -10.7692 -16.5415 -1.2710 -2.4918 -96.4763 74.8023 -44.1069 36.2496 -0.5172 -7.6452 27.2966 38.3101 -11.4749 9.6837 -7445.0153 -3858.7521 -264.5386 -380.7025 -103.4579 -164.4745 139.6447 9.5258 235.7617 -1934.4257 -1354.6362 -811.7358 70.4017 62.1223 29.7076 0 -1245.7970017 4.301E-9 2.821E-5 -3.0873694,11.0939926,-8.0066233,-12.2981675,-0.9449776,-1.8526185 C01 [X(C18H14F1N1S1)] -0.3022322 -1.1188715 0.1084934 @ 0.000021974 -0.000051060 0.000004988 0.000009882 -0.000000011 -0.000002274 0.000081948 0.000011032 -0.000014236 -0.000075424 0.000049223 0.000009113 -0.000072370 -0.000071563 0.000034912 0.000035282 0.000021193 0.000001720 -0.000012288 -0.000013605 -0.000000207 -0.000002055 -0.000015566 -0.000007866 -0.000002700 0.000120247 -0.000012091 0.000022251 -0.000070545 -0.000004049 0.000061189 0.000005428 0.000004691 -0.000044394 -0.000048168 -0.000014354 -0.000004057 0.000014054 -0.000000795 0.000020598 -0.000011336 -0.000004211 -0.000056371 -0.000042365 -0.000008048 -0.000020641 -0.000010983 0.000014595 -0.000010616 0.000007945 -0.000000090 0.000012974 0.000010691 0.000000790 0.000049274 0.000033311 -0.000004217 -0.000016175 -0.000004016 0.000004854 -0.000087128 0.000022983 0.000017450 0.000013706 0.000011056 0.000012591 -0.000016086 -0.000001595 -0.000000250 -0.000002518 -0.000002517 -0.000012011 0.000025284 0.000015126 0.000007263 0.000004904 -0.000012559 -0.000001877 0.000000645 0.000009754 -0.000002192 0.000012997 -0.000001529 0.000005130 0.000009355 0.000007855 -0.000009427 0.000000089 0.000001335 0.000005635 0.000002671 0.000004485 -0.000005432 -0.000001245 0.000007992 0.000000642 0.000007114 -0.000000514 -0.000007994 0.000018973 0.000005261 -0.000002282 0.000012958 -0.000001040 -0.000010472 281.2627031999998 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,8,7,6,19,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:35SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s8s9;s6;s6;s7;s7;s11;s12;s13;s14;s2s15s16;s17s18;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189417 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.2627031999998 0 1 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,8,7,6,19,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:35SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s8s9;s6;s6;s7;s7;s11;s12;s13;s14;s2s15s16;s17s18;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2026.inp" -scrdir="/scratch/" chk=000189417-Freq.chk nprocshared=4 mem=3GB #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 000189417 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 32 19 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 31.9720718 18.9984033 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 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000033 0.047403 0.012913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.948049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.0609985669 246 572 246 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2627031999998 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,8,7,6,19,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:35SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s8s9;s6;s6;s7;s7;s11;s12;s13;s14;s2s15s16;s17s18;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.365965 0.000000 4.652166 6.418521 0.000000 4.166197 5.712986 1.367716 0.000000 4.097997 7.781934 1.372363 2.363950 0.000000 5.414967 4.219891 2.431276 1.493452 3.704376 0.000000 5.305094 8.675560 2.438190 3.705401 1.493338 4.863035 0.000000 2.869407 6.588795 2.440587 1.421945 2.792845 2.545718 4.285176 0.000000 2.766220 8.493230 2.436019 2.783975 1.418045 4.276360 2.544733 2.436442 0.000000 1.825853 7.964339 2.828963 2.438859 2.443915 3.823260 3.828819 1.411504 1.415403 0.000000 5.708277 3.700926 3.731486 2.551818 4.896185 1.421497 6.160139 3.021304 5.202050 4.421058 0.000000 6.641044 3.701238 2.819314 2.516147 4.183132 1.422272 5.001057 3.804340 5.095509 4.941538 2.444553 0.000000 5.541719 10.044844 3.736793 4.894146 2.549387 6.158061 1.421570 5.205840 3.018476 4.422260 7.420108 6.353206 0.000000 6.557528 8.349701 2.829383 4.189312 2.517725 5.006657 1.421390 5.108582 3.803852 4.949156 6.359725 4.788490 2.443918 0.000000 7.083021 2.420056 4.884013 3.845461 6.145291 2.466619 7.304990 4.422946 6.570787 5.826932 1.410469 2.831075 8.618513 7.317860 0.000000 7.859185 2.422986 4.220866 3.820539 5.587381 2.466412 6.347953 4.994161 6.484590 6.233101 2.831746 1.408694 7.709199 5.989237 2.466696 0.000000 6.909380 10.979428 4.885896 6.140977 3.840656 7.299701 2.461510 6.573921 4.420913 5.828793 8.615301 7.306757 1.410989 2.821246 9.741714 8.594139 0.000000 7.746754 9.453309 4.231989 5.594831 3.819048 6.358046 2.461099 6.496301 4.989306 6.236992 7.720185 5.996272 2.821931 1.409797 8.611878 7.092257 2.443682 0.000000 8.016280 1.409708 5.044116 4.303313 6.398866 2.810186 7.351874 5.207494 7.084078 6.570144 2.416244 2.415261 8.711398 7.129069 1.405227 1.405952 9.700553 8.308612 0.000000 7.905339 10.720340 5.091426 6.440848 4.342674 7.392412 2.849577 7.132636 5.244881 6.613730 8.753529 7.161589 2.450221 2.449512 9.746002 8.331166 1.414325 1.414969 9.529236 0.000000 1.877369 8.793651 5.454507 4.525191 5.330506 5.369976 6.718849 3.110438 4.225660 2.894508 5.192404 6.734835 7.186864 7.826489 6.419243 7.729552 8.586529 9.127444 7.561962 9.470499 0.000000 3.059048 6.359858 3.418660 2.184405 3.883328 2.773026 5.374821 1.091641 3.435801 2.184987 2.718236 4.147727 6.279128 6.162264 4.050961 5.128317 7.655396 7.558943 5.054871 8.220976 2.606302 0.000000 2.865526 9.583894 3.421808 3.876516 2.188176 5.368327 2.783553 3.430514 1.093286 2.179736 6.275136 6.154025 2.725782 4.158713 7.652616 7.551281 4.061780 5.133484 8.175058 5.101221 4.610593 4.348375 0.000000 5.082419 4.573561 4.104339 2.791204 5.064426 2.190685 6.444966 2.729380 5.076767 4.070389 1.094726 3.444518 7.611774 6.830759 2.157080 3.926017 8.885639 8.225553 3.402574 9.162401 4.332454 2.120730 6.090989 0.000000 6.759330 4.599377 2.440215 2.685689 3.708945 2.161972 4.260288 4.073119 4.830529 4.975228 3.425653 1.093342 5.594902 3.905172 3.924132 2.181985 6.434311 5.035010 3.417763 6.205943 7.135232 4.647089 5.817754 4.337677 0.000000 4.883604 10.485297 4.105811 5.057438 2.785954 6.438364 2.190429 5.073934 2.722857 4.065606 7.607314 6.820895 1.095490 3.443965 8.883782 8.212615 2.164221 3.916983 9.115589 3.434160 6.629095 6.090729 2.120386 7.667200 6.164988 0.000000 6.719019 7.358178 2.453173 3.720746 2.690840 4.270957 2.162846 4.849003 4.075411 4.986942 5.605480 3.909751 3.426397 1.093908 6.449487 5.031357 3.914961 2.187076 6.178321 3.448350 7.767701 5.829566 4.659590 6.178247 3.051486 4.338445 0.000000 7.562063 2.643294 5.866024 4.741567 7.075812 3.465801 8.292656 5.102435 7.374035 6.496565 2.192705 3.924438 9.586131 8.351633 1.093669 3.448463 10.743791 9.657774 2.170299 10.783013 6.653598 4.541068 8.435344 2.505277 5.017581 9.798708 7.488831 0.000000 8.806328 2.648120 4.879169 4.706059 6.210531 3.465623 6.769038 5.956600 7.238763 7.127922 3.925284 2.191046 8.112200 6.221675 3.448643 1.093772 8.857972 7.167384 2.171270 8.447202 8.765211 6.163362 8.273444 5.019396 2.544933 8.708744 5.244672 4.336303 0.000000 7.336449 12.021087 5.856010 7.056085 4.720553 8.275523 3.450605 7.355672 5.077155 6.473473 9.569578 8.333915 2.173422 3.916919 10.732576 9.635432 1.095723 3.438465 10.730014 2.179747 9.099486 8.417123 4.523017 9.784455 7.469648 2.483064 5.010579 11.721552 9.906022 0.000000 8.697415 9.439428 4.868608 6.197285 4.689876 6.755589 3.450519 7.232815 5.940486 7.118151 8.099000 6.203972 3.917707 2.173027 8.850991 7.140844 3.438196 1.095783 8.402128 2.179974 9.992130 8.261586 6.162412 8.698214 5.224541 5.012749 2.520976 9.900402 7.071514 4.346508 0.000000 8.945300 11.598173 6.158817 7.515549 5.438379 8.420094 3.945301 8.227971 6.317922 7.697004 9.789134 8.107215 3.443151 3.443269 10.738875 9.216310 2.181722 2.183720 10.453606 1.095725 10.542149 9.315993 6.112789 10.226725 7.118851 4.336077 4.358042 11.784513 9.247424 2.513578 2.515807 0.000000 2.411226 9.786173 6.502382 5.617394 6.272659 6.464826 7.602256 4.198657 5.066208 3.831870 6.227778 7.832274 7.938641 8.770306 7.405871 8.808079 9.315518 10.032479 8.590447 10.282586 1.100727 3.696336 5.275257 5.319118 8.231123 7.281520 8.773370 7.554167 9.848524 9.738213 10.931579 11.334857 0.000000 2.491054 8.298740 5.402381 4.376989 5.434983 5.066916 6.856054 3.038747 4.472556 3.116241 4.849568 6.377521 7.384483 7.923668 6.000079 7.299521 8.791629 9.248268 7.106062 9.640320 1.100972 2.370019 4.983901 4.065809 6.817499 6.858122 7.814527 6.232971 8.317146 9.334379 10.089942 10.719936 1.797331 0.000000 2.489455 8.285843 5.372197 4.346921 5.407587 5.037788 6.829945 3.022734 4.441499 3.094179 4.686707 6.451483 7.449717 7.812409 5.870288 7.367390 8.840807 9.147158 7.088705 9.611321 1.101041 2.399095 4.940122 3.724922 6.953234 7.015082 7.637485 6.026285 8.434833 9.436972 9.941902 10.690126 1.798006 1.815895 0.000000 C18H14FNS 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 0 281.2627031999998 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,8,7,6,19,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:35SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s8s9;s6;s6;s7;s7;s11;s12;s13;s14;s2s15s16;s17s18;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3034109 0.1709215 0.1101775 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= 12561 NPrTT= 64028 LenC2= 10604 LenP2D= 33479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.39D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1245.50225893403 -1245.57905938978 -0.076800455747 -1245.75241186795 -0.173352478175 -1245.75916461214 -0.006752744190 -1245.79395919813 -0.034794585987 -1245.79674557418 -0.002786376046 -1245.79695844790 -0.000212873720 -1245.79699754564 -0.000039097748 -1245.79700455178 -0.000007006132 -1245.79696899362 0.000035558152 -1245.79697574835 -0.000006754730 -1245.79697433213 0.000001416225 -1245.79697597047 -0.000001638336 -1245.79697600955 -0.000000039083 -1245.79697601012 -0.000000000576 -1245.79697601021 -0.000000000083 -1245.79697601020 0.000000000006 -1245.79697601 17 1.240432922097e+03 -6.052448304270e+03 2.000157407596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.69D+02 1.22D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.64D+02 2.97D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.14D-01 7.87D-02. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.86D-04 2.48D-03. 88 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.10D-07 2.65D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.37D-11 2.97D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.05D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.534 12.712 294.205 9.164 0.307 92.978 606.633 2.527 582.256 27.813 1.791 149.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3696.500S 2017-10-17T15:31:31.000+02:00 -88.10771 -24.27517 -13.99738 -9.99457 -9.96224 -9.95837 -9.95560 -9.93979 -9.92768 -9.92561 -9.92386 -9.92333 -9.92123 -9.92115 -9.91960 -9.91678 -9.91064 -9.90996 -9.90961 -9.90760 -9.90306 -7.70883 -5.73228 -5.72682 -5.71799 -1.10315 -0.87531 -0.79678 -0.78017 -0.77188 -0.73161 -0.71017 -0.69541 -0.68978 -0.67626 -0.66259 -0.62140 -0.59594 -0.57624 -0.56690 -0.54841 -0.53014 -0.52102 -0.48911 -0.47331 -0.46101 -0.45511 -0.44539 -0.42690 -0.41609 -0.40481 -0.40396 -0.40176 -0.39586 -0.39358 -0.39173 -0.38646 -0.37618 -0.37145 -0.36511 -0.35089 -0.34223 -0.33883 -0.33373 -0.32224 -0.30843 -0.30585 -0.30156 -0.29992 -0.28972 -0.27078 -0.24328 -0.22890 -0.22349 -0.21159 -0.20824 -0.20490 -0.08327 -0.07756 -0.05218 -0.03925 -0.02609 -0.01282 -0.00370 0.01457 0.04584 0.06483 0.07692 0.09114 0.10127 0.10167 0.11666 0.11911 0.12412 0.13060 0.13741 0.13937 0.14316 0.14448 0.14693 0.16038 0.17384 0.18060 0.18556 0.19882 0.20359 0.20885 0.21097 0.21762 0.22236 0.23099 0.23447 0.24485 0.24890 0.25408 0.25656 0.26701 0.27715 0.28128 0.28515 0.29239 0.29448 0.30364 0.30785 0.31470 0.31743 0.32534 0.32727 0.33425 0.33739 0.34307 0.35364 0.35873 0.35949 0.36470 0.36788 0.37143 0.38175 0.38969 0.39409 0.39637 0.39900 0.40222 0.40276 0.40934 0.41507 0.41904 0.42522 0.42705 0.43197 0.43961 0.45294 0.46364 0.46764 0.47445 0.48455 0.48919 0.50207 0.50520 0.51792 0.53808 0.54926 0.56694 0.57909 0.58919 0.59212 0.59712 0.60508 0.61536 0.62728 0.63881 0.64779 0.65362 0.66368 0.67057 0.69117 0.70363 0.72584 0.73487 0.76420 0.78644 0.81466 0.83332 0.87523 0.89179 0.89341 0.90143 0.91581 0.92983 0.93755 0.94303 0.94936 0.95654 0.96101 0.98632 0.99131 0.99608 1.03174 1.03985 1.04830 1.05598 1.06256 1.06883 1.10095 1.11051 1.14232 1.15732 1.18748 1.20455 1.21804 1.23061 1.25570 1.25943 1.30446 1.32153 1.36462 1.41073 1.45238 1.47846 1.49741 1.92638 5.10905 5.12714 5.21939 7.45271 22.24595 22.37898 22.44536 22.50851 22.51809 22.53347 22.55598 22.55730 22.58588 22.61335 22.67552 22.67903 22.68372 22.70027 22.72279 22.75407 22.77786 22.78278 31.56494 52.98758 191.71114 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 S F 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 0.209760 -0.204430 -0.093343 0.026862 0.061373 0.351636 0.336430 -0.258150 -0.302894 -0.154101 -0.343367 -0.345389 -0.369955 -0.374291 -0.391156 -0.375719 -0.245782 -0.230449 0.324338 -0.237655 -0.859858 0.235550 0.242337 0.224234 0.282260 0.222638 0.272402 0.254232 0.256108 0.226206 0.227181 0.229734 0.267116 0.268701 0.267440 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 S F N C C C C C C C C C C C C C C C C C C 0.209760 -0.204430 -0.093343 0.026862 0.061373 0.351636 0.336430 -0.022600 -0.060557 -0.154101 -0.119132 -0.063129 -0.147317 -0.101889 -0.136924 -0.119611 -0.019575 -0.003268 0.324338 -0.007921 -0.056601 0.00000 -2.97555783e-01 1.12523386e+00 5.77407393e-03 3.30533643e+02 1.27123279e+01 2.94205262e+02 9.16446694e+00 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