Gaussian 09 GINC-KIMIK2155 CBGUSER 000151616 EM64L-G09RevD.01 2-Sep-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 250.18739999999985 0 1 AuxInfo=1/0/N:17,20,12,19,18,16,15,14,13,7,10,8,6,4,5,11,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;;s1s4s8;s8;s2s6s10;s7;s6;s7s13;s8;s10;s12;s15;s16s18;s3;s12;s12;s13;s14;s3;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16071.inp" -scrdir="/scratch/" chk=000151616.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 000151616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 10 10 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 9 11 5 20 25 5 6 9 7 11 13 12 14 9 10 15 11 16 17 21 22 14 23 24 18 26 19 27 28 29 30 19 31 32 33 34 35 1.2245 1.2249 1.4159 1.4272 1.0171 1.3999 1.3965 1.4773 1.3953 1.4772 1.4 1.4954 1.3935 1.4771 1.3964 1.4001 1.4771 1.4001 1.525 1.0931 1.0982 1.3951 1.0868 1.0869 1.3951 1.0866 1.3952 1.0867 1.0953 1.0946 1.095 1.3936 1.0861 1.0861 1.094 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 20 5 5 6 3 3 4 4 4 11 5 5 12 9 9 10 1 1 4 8 8 11 2 2 6 7 7 7 17 17 21 6 6 14 7 7 13 8 8 18 10 10 19 12 12 12 28 28 29 15 15 19 16 16 18 3 3 3 33 33 34 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 25 25 6 9 9 4 7 7 11 13 13 12 14 14 10 15 15 4 8 8 11 16 16 6 10 10 17 21 22 21 22 22 14 23 23 13 24 24 18 26 26 19 27 27 28 29 30 29 30 30 19 31 31 18 32 32 33 34 35 34 35 35 122.7061 112.8491 114.681 119.9235 119.6029 120.4736 122.3946 117.6254 119.9801 120.4807 119.9095 119.6098 121.4581 120.0977 118.4442 120.4809 119.6027 119.9164 122.4866 118.4715 119.0418 120.4827 119.9208 119.5965 120.4791 120.4805 119.0403 112.2224 112.5018 109.283 109.5788 108.5569 104.3363 119.9842 121.3259 118.6899 120.105 120.8404 119.0544 119.9771 121.4906 118.5323 119.9802 121.3398 118.68 111.2842 110.172 111.3189 108.0103 107.884 108.0414 120.1107 119.9421 119.9472 120.0948 119.9529 119.9523 111.9778 111.6398 109.8557 107.7428 107.6362 107.8113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 25 25 5 5 5 25 25 25 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 13 13 4 4 11 11 5 5 5 14 14 14 5 5 12 12 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 11 11 7 7 7 21 21 21 22 22 22 6 6 23 23 8 8 26 26 10 10 27 27 15 15 31 31 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 5 20 20 20 20 20 20 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 4 7 4 7 33 34 35 33 34 35 3 7 3 7 11 13 11 13 1 8 1 8 12 14 12 14 2 10 2 10 14 23 14 23 17 21 22 17 21 22 13 24 13 24 1 4 1 4 11 16 11 16 18 26 18 26 2 6 2 6 19 27 19 27 28 29 30 28 29 30 28 29 30 7 24 7 24 19 31 19 31 18 32 18 32 16 32 16 32 89.9193 -90.0697 -54.0865 125.9245 58.849 -62.0587 178.3938 -157.7375 81.3548 -38.1927 -179.9925 -0.0037 -0.0001 179.9887 179.9479 -0.0192 -0.0444 179.9885 0.1296 -179.9623 -179.8781 0.0301 -0.0069 -179.9877 -179.9962 0.023 -179.9011 0.0396 0.0661 -179.9932 0.0229 -179.9572 -179.9445 0.0754 -89.984 34.1454 149.5418 89.9972 -145.8734 -30.477 -0.0193 179.8297 179.9993 -0.1518 179.901 -0.0108 -0.0903 179.9979 0.0068 179.9907 179.998 -0.0181 -179.985 -0.0038 0.0238 -179.9951 179.9203 -0.0204 -0.0637 179.9957 -0.006 -179.9963 179.9781 -0.0122 -58.9464 -178.7231 61.4389 175.3143 55.5376 -64.3004 61.9473 -57.8294 -177.6674 -0.0037 -179.8553 179.9769 0.1253 -0.0052 179.9863 -179.9869 0.0046 0.0245 -179.9919 -179.9849 -0.0013 -0.0189 179.9975 179.9895 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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= 11325 NPrTT= 58435 LenC2= 10120 LenP2D= 33208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.22D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00303 0.00446 0.00967 0.01092 0.01351 0.01557 0.01631 0.01742 0.01784 0.01872 0.01885 0.02101 0.02114 0.02120 0.02121 0.02124 0.02156 0.02160 0.02165 0.02172 0.02341 0.03656 0.03810 0.04415 0.05276 0.05557 0.05632 0.05677 0.06409 0.07219 0.07948 0.09038 0.13231 0.15359 0.15873 0.15943 0.15990 0.15996 0.16000 0.16001 0.16001 0.16041 0.16062 0.16303 0.16802 0.17901 0.21191 0.21998 0.22488 0.22587 0.22744 0.24504 0.24603 0.24671 0.24936 0.25009 0.25024 0.25158 0.26185 0.29732 0.29968 0.33162 0.33378 0.33868 0.33909 0.34214 0.34241 0.34272 0.34293 0.34316 0.34406 0.34692 0.34750 0.35185 0.35190 0.35200 0.35214 0.35262 0.35296 0.36517 0.38472 0.40127 0.41038 0.41904 0.41938 0.44689 0.45418 0.45473 0.45879 0.46053 0.46064 0.46362 0.46498 0.47253 0.62026 0.85346 0.90501 0.92922 RFO step: Lambda=-1.97919255D-07. 1 2 3 0.00123826 0.00000174 0.00000000 0.00000186 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.45534 2.40934 2.60880 2.76868 1.97960 2.76723 2.71659 2.77525 2.74585 2.82902 2.65322 2.88240 2.66028 2.81951 2.68912 2.67956 2.81439 2.67757 2.93737 2.08172 2.08959 2.66858 2.06646 2.07267 2.66203 2.06720 2.66117 2.06839 2.08748 2.08891 2.08767 2.68177 2.07001 2.06979 2.08872 2.09164 2.08447 2.26712 1.94890 2.04218 2.08955 2.11462 2.07890 2.04285 2.16983 2.07043 2.13452 2.10003 2.04857 2.16541 2.06793 2.04433 2.12072 2.07777 2.08469 2.14077 2.05971 2.08270 2.09793 2.09492 2.09034 2.11815 2.11342 2.05160 1.95248 1.96535 1.88885 1.91077 1.89220 1.84986 2.08774 2.06964 2.12556 2.14784 2.05725 2.07773 2.09919 2.06119 2.12281 2.09749 2.06039 2.12531 1.92921 1.93193 1.94714 1.88909 1.87406 1.89032 2.09755 2.09298 2.09266 2.09253 2.09626 2.09439 1.97960 1.95835 1.87381 1.89467 1.87540 1.87748 2.82690 -0.32824 -0.06498 3.06307 1.27486 -0.88003 -2.93928 -2.12747 2.00083 -0.05842 -3.09185 0.06248 0.03312 -3.09573 3.12529 -0.00319 -0.00002 -3.12851 0.02043 -3.12377 -3.13768 0.00131 -0.18152 3.07616 2.94633 -0.07917 -3.13630 0.00049 -0.00745 3.12934 -0.03902 3.12590 3.11505 -0.00322 -1.27306 0.88772 2.92665 1.75389 -2.36852 -0.32958 0.03898 -3.13194 -2.99459 0.11767 3.13588 -0.00323 -0.00115 -3.14026 0.00374 -3.13830 3.14075 -0.00129 3.13933 -0.00197 0.00221 -3.13909 3.13447 -0.00234 -0.00668 3.13970 -0.00036 -3.14156 3.14079 -0.00042 -1.05118 3.13910 1.03277 3.04086 0.94795 -1.15837 1.03031 -1.06260 3.11427 0.02125 -3.09068 3.13874 0.02681 -0.00148 3.14037 3.13981 -0.00153 0.00111 -3.14094 -3.14089 0.00025 -0.00019 -3.14134 3.14115 0.00000 0.00002 0.00004 -0.00006 0.00002 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00007 0.00009 -0.00003 -0.00004 0.00005 -0.00001 0.00012 -0.00012 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00004 0.00004 0.00002 -0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00006 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00005 -0.00020 -0.00001 -0.00006 0.00003 0.00015 0.00010 -0.00154 -0.00218 0.00214 0.00150 0.00148 0.00160 0.00151 -0.00227 -0.00215 -0.00224 -0.00124 -0.00064 -0.00140 -0.00080 -0.00025 -0.00002 -0.00010 0.00014 0.00065 0.00076 0.00049 0.00060 0.00120 0.00151 0.00055 0.00087 -0.00029 -0.00024 -0.00052 -0.00047 0.00042 0.00026 0.00064 0.00049 -0.00015 -0.00043 -0.00043 -0.00046 -0.00074 -0.00074 -0.00049 -0.00036 -0.00017 -0.00005 -0.00069 -0.00079 -0.00037 -0.00047 0.00045 0.00038 0.00013 0.00006 -0.00032 -0.00028 0.00000 0.00004 0.00011 0.00006 0.00018 0.00013 -0.00006 0.00000 -0.00012 -0.00006 -0.00310 -0.00329 -0.00321 -0.00288 -0.00306 -0.00298 -0.00306 -0.00324 -0.00317 -0.00017 -0.00030 -0.00001 -0.00013 -0.00006 -0.00002 -0.00010 -0.00006 -0.00001 -0.00003 -0.00007 -0.00009 0.00007 0.00009 0.00003 0.00005 2.45528 2.40944 2.60877 2.76895 1.97960 2.76717 2.71665 2.77528 2.74591 2.82896 2.65323 2.88233 2.66016 2.81952 2.68908 2.67957 2.81437 2.67758 2.93738 2.08167 2.08964 2.66858 2.06646 2.07270 2.66200 2.06721 2.66115 2.06839 2.08752 2.08891 2.08770 2.68180 2.07002 2.06979 2.08874 2.09162 2.08445 2.26678 1.94906 2.04162 2.08954 2.11464 2.07888 2.04308 2.16964 2.07038 2.13454 2.10006 2.04851 2.16518 2.06809 2.04437 2.12079 2.07768 2.08471 2.14086 2.05967 2.08264 2.09791 2.09492 2.09036 2.11815 2.11342 2.05161 1.95224 1.96535 1.88881 1.91070 1.89257 1.84988 2.08776 2.06960 2.12559 2.14776 2.05723 2.07783 2.09918 2.06115 2.12286 2.09748 2.06032 2.12539 1.92934 1.93212 1.94682 1.88907 1.87407 1.89032 2.09754 2.09302 2.09262 2.09254 2.09630 2.09435 1.97939 1.95835 1.87375 1.89471 1.87556 1.87758 2.82536 -0.33042 -0.06285 3.06457 1.27634 -0.87843 -2.93777 -2.12974 1.99868 -0.06066 -3.09309 0.06184 0.03172 -3.09653 3.12504 -0.00321 -0.00012 -3.12837 0.02108 -3.12301 -3.13718 0.00191 -0.18032 3.07767 2.94689 -0.07830 -3.13660 0.00025 -0.00798 3.12887 -0.03860 3.12616 3.11569 -0.00273 -1.27321 0.88729 2.92622 1.75343 -2.36925 -0.33032 0.03850 -3.13230 -2.99476 0.11762 3.13519 -0.00402 -0.00152 -3.14072 0.00419 -3.13792 3.14088 -0.00123 3.13901 -0.00225 0.00221 -3.13905 3.13458 -0.00228 -0.00650 3.13983 -0.00042 -3.14156 3.14066 -0.00048 -1.05428 3.13581 1.02956 3.03798 0.94489 -1.16136 1.02725 -1.06584 3.11110 0.02108 -3.09098 3.13873 0.02667 -0.00154 3.14035 3.13971 -0.00159 0.00110 -3.14096 -3.14096 0.00016 -0.00013 -3.14125 3.14117 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000023 0.007086 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.856175e-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 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 10 10 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 9 11 5 20 25 5 6 9 7 11 13 12 14 9 10 15 11 16 17 21 22 14 23 24 18 26 19 27 28 29 30 19 31 32 33 34 35 1.2993 1.275 1.3805 1.4651 1.0476 1.4644 1.4376 1.4686 1.453 1.4971 1.404 1.5253 1.4078 1.492 1.423 1.418 1.4893 1.4169 1.5544 1.1016 1.1058 1.4122 1.0935 1.0968 1.4087 1.0939 1.4082 1.0945 1.1046 1.1054 1.1047 1.4191 1.0954 1.0953 1.1053 1.1068 1.1031 -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 = -0.0001|-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 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 5 5 20 5 5 6 3 3 4 4 4 11 5 5 12 9 9 10 1 1 4 8 8 11 2 2 6 7 7 7 17 17 21 6 6 14 7 7 13 8 8 18 10 10 19 12 12 12 28 28 29 15 15 19 16 16 18 3 3 3 33 33 34 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 25 25 6 9 9 4 7 7 11 13 13 12 14 14 10 15 15 4 8 8 11 16 16 6 10 10 17 21 22 21 22 22 14 23 23 13 24 24 18 26 26 19 27 27 28 29 30 29 30 30 19 31 31 18 32 32 33 34 35 34 35 35 129.8965 111.6635 117.0085 119.7226 121.1588 119.1119 117.0464 124.3223 118.6269 122.2987 120.3229 117.3743 124.0687 118.4839 117.1314 121.5081 119.0472 119.4441 122.6568 118.0128 119.3302 120.2026 120.03 119.7674 121.3611 121.0902 117.5481 111.8691 112.6063 108.2229 109.4789 108.4152 105.9893 119.6185 118.5819 121.7856 123.0624 117.8716 119.0451 120.2746 118.0974 121.628 120.177 118.0517 121.7713 110.5356 110.6914 111.5629 108.237 107.3758 108.3072 120.1808 119.9189 119.9004 119.8934 120.1067 119.9999 113.4225 112.2053 107.3612 108.5568 107.4527 107.5716 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 25 25 5 5 5 25 25 25 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 13 13 4 4 11 11 5 5 5 14 14 14 5 5 12 12 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 11 11 7 7 7 21 21 21 22 22 22 6 6 23 23 8 8 26 26 10 10 27 27 15 15 31 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 5 5 5 5 20 20 20 20 20 20 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 4 7 4 7 33 34 35 33 34 35 3 7 3 7 11 13 11 13 1 8 1 8 12 14 12 14 2 10 2 10 14 23 14 23 17 21 22 17 21 22 13 24 13 24 1 4 1 4 11 16 11 16 18 26 18 26 2 6 2 6 19 27 19 27 28 29 30 28 29 30 28 29 30 7 24 7 24 19 31 19 31 18 32 18 32 16 32 16 161.9692 -18.8066 -3.7233 175.5009 73.0438 -50.4221 -168.4086 -121.8949 114.6392 -3.3473 -177.1502 3.5798 1.8976 -177.3724 179.0661 -0.1828 -0.0013 -179.2502 1.1707 -178.9786 -179.7757 0.0749 -10.4004 176.2509 168.8124 -4.5362 -179.697 0.0281 -0.4271 179.298 -2.2358 179.1008 178.4791 -0.1843 -72.941 50.8626 167.6848 100.4903 -135.706 -18.8838 2.2335 -179.4471 -171.5774 6.7419 179.6726 -0.1849 -0.0658 -179.9234 0.2144 -179.8114 179.9518 -0.074 179.8704 -0.1128 0.1265 -179.8567 179.5917 -0.1342 -0.3826 179.8916 -0.0206 -179.9983 179.9537 -0.024 -60.2283 179.857 59.1735 174.2285 54.3138 -66.3698 59.0325 -60.8822 178.4343 1.2174 -177.0832 179.8366 1.5361 -0.0846 179.9299 179.8981 -0.0875 0.0633 -179.9623 -179.9598 0.0145 -0.011 -179.9853 179.9746 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:17,20,12,19,18,16,15,14,13,7,10,8,6,4,5,11,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;;s1s4s8;s8;s2s6s10;s7;s6;s7s13;s8;s10;s12;s15;s16s18;s3;s12;s12;s13;s14;s3;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343831 0.000000 2.594331 6.046447 0.000000 2.371667 3.603126 2.467453 0.000000 2.832478 4.768540 1.415911 1.399890 0.000000 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1.105764 3.961245 2.549159 8.477789 8.667487 2.173653 9.655504 9.741449 4.085988 1.762756 0.000000 5.833669 2.438492 5.343360 3.447171 3.966459 2.153163 3.470694 4.899307 4.657565 4.121742 2.641449 4.694177 1.093522 2.194715 6.297130 5.065752 5.467373 6.943737 6.420406 6.418300 5.512749 4.628133 0.000000 6.210309 4.859311 4.646069 3.924672 3.446446 3.421825 2.151383 6.237434 5.392766 5.949968 4.645870 2.648137 2.168205 1.096812 7.632915 7.156419 3.559249 8.597701 8.391495 5.232484 3.535500 2.226219 2.520954 0.000000 1.640605 6.135716 1.047561 2.456545 2.017658 3.890407 3.377496 3.741835 2.292191 4.813676 4.913404 4.121591 4.699357 4.474347 4.400445 6.128985 4.465502 5.803354 6.544470 2.153590 4.017741 5.151394 5.766463 5.456764 0.000000 2.418886 5.810647 4.987119 4.140700 5.134425 4.915942 6.515080 2.160635 2.679165 3.433596 4.683551 7.736239 6.304301 6.959587 1.093915 3.922803 8.051180 2.190257 3.453259 6.166698 7.868178 8.626666 7.004772 8.053742 4.048207 0.000000 5.812988 2.505603 7.322087 4.983805 6.424756 4.175642 7.047836 3.438121 4.701331 2.159700 2.690972 8.557444 5.083533 6.446894 3.923313 1.094546 9.101984 3.451838 2.191872 8.745688 9.150753 8.949381 4.919468 7.230947 6.972611 5.016697 0.000000 6.133092 6.845726 4.193488 4.658510 3.684369 4.932653 2.814240 6.966483 5.810198 7.160699 6.262982 2.200231 4.368139 3.297574 8.141412 8.464855 1.104647 9.300870 9.446398 4.438404 3.101445 2.510678 5.064732 3.296176 5.024798 8.248703 8.802482 0.000000 6.719794 8.278402 4.374917 5.610953 4.317874 6.153028 3.509484 8.006359 6.670724 8.399702 7.590904 2.202783 5.636921 4.367289 9.097079 9.771560 1.105403 10.368711 10.673860 4.005299 2.498342 2.525452 6.422792 4.301803 5.303628 9.033855 10.202039 1.790651 0.000000 5.094408 7.284155 2.992732 4.276314 3.081629 5.052208 2.821777 6.476991 5.133881 7.018589 6.427301 2.213326 4.912852 3.912307 7.472553 8.384292 1.104748 8.759953 9.166272 2.999854 2.587894 3.105825 5.844208 4.286756 3.774333 7.356953 8.926680 1.780337 1.791527 0.000000 4.847646 6.164243 7.349797 5.974615 7.233131 6.252225 8.479697 3.443055 4.680495 3.923156 5.412451 9.843563 7.628341 8.603681 2.173381 3.438598 10.190499 1.095403 2.182583 8.609979 10.098393 10.625351 8.038079 9.651364 6.485798 2.528757 4.360380 10.221063 11.231593 9.576062 0.000000 6.126265 4.926270 8.275055 6.292740 7.736289 5.980656 8.694659 3.932259 5.424018 3.442034 4.687404 10.182487 7.161611 8.405492 3.442112 2.174890 10.628282 2.183558 1.095284 9.667779 10.630081 10.762508 7.226050 9.323627 7.632847 4.360616 2.534006 10.453902 11.726005 10.226565 2.512822 0.000000 4.556422 7.962728 2.157716 4.415087 3.050860 5.546760 3.287809 6.473139 4.983531 7.294802 6.934398 2.753362 5.656351 4.688150 7.290163 8.692646 2.792445 8.681110 9.307852 1.105304 2.185313 3.759376 6.709071 5.223507 2.926674 6.955433 9.383483 3.806330 3.097699 2.246673 9.394977 10.402598 0.000000 4.394684 7.603921 2.144165 4.167153 2.907866 5.248951 3.219411 6.173663 4.737372 6.954076 6.593283 3.044571 5.380433 4.510579 7.008258 8.331171 3.877893 8.368619 8.957788 1.106848 2.209344 3.866883 6.408455 5.093127 2.878241 6.722497 9.005496 4.838348 4.278579 3.656531 9.096825 10.040587 1.795967 0.000000 3.755130 8.150311 2.080334 4.446091 3.405262 5.786706 4.206020 5.973916 4.536619 7.030466 6.992627 4.167227 6.246722 5.569391 6.523863 8.355839 4.457018 7.927617 8.749107 1.103054 3.529396 5.177343 7.333856 6.306762 2.273869 5.999798 9.179920 5.382708 4.872469 3.792940 8.507071 9.829340 1.780380 1.782982 0.000000 0.6892736 0.2286630 0.1774518 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= 223 223 223 223 223 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 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= 11325 NPrTT= 58435 LenC2= 10066 LenP2D= 32860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.519768014676 -860.610237919943 -0.090469905267 -860.653426418651 -0.043188498708 -859.362514485664 1.290911932987 -860.748706677243 -1.386192191579 -860.138567685964 0.610138991279 -860.839459299685 -0.700891613721 -860.867402867808 -0.027943568124 -860.872986593641 -0.005583725832 -860.873663457036 -0.000676863395 -860.873723130862 -0.000059673826 -860.873725381008 -0.000002250146 -860.873760023640 -0.000034642631 -860.873760232410 -0.000000208771 -860.873760206336 0.000000026075 -860.873760395900 -0.000000189565 -860.873760411565 -0.000000015664 -860.873760412111 -0.000000000547 -860.873760412240 -0.000000000129 -860.873760412213 0.000000000027 -860.873760412248 -0.000000000035 -860.873760412 21 8.580806349059e+02 -4.967951491552e+03 1.767979141807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359207435. IVT= 181460 IEndB= 181460 NGot= 2818572288 MDV= 2465527934 LenX= 2465527934 LenY= 2465474593 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21678328e-01 -4.85756251e-01 1.46957540e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011367092 -0.073084337 0.007793823 -0.018645078 0.068510535 -0.005000502 0.014966794 0.007791133 0.034562738 -0.008984496 -0.009825586 0.004775912 0.009031527 -0.018942596 -0.004218028 -0.006770635 0.009590137 0.001506447 0.020166582 0.004549205 -0.010485132 0.002520117 -0.002784005 -0.001502237 -0.014170246 0.046304096 -0.003810372 -0.001056329 0.007485361 -0.000564617 0.013327092 -0.039971072 0.003253101 0.009091292 -0.000169458 -0.008311847 0.001549102 0.011065009 -0.000761564 -0.006183844 0.010224588 -0.000301709 -0.004717962 -0.010923429 0.000969448 -0.009233884 0.007708599 -0.000112783 0.003270643 -0.001573466 0.006792549 -0.003923356 -0.011450556 0.000998982 -0.009054322 0.008370662 -0.000343142 0.001616043 -0.007378275 -0.014096875 -0.002804233 -0.007988060 0.000482453 0.002245821 0.006938915 -0.002401961 -0.007228114 0.003327615 -0.000132296 0.005834992 0.002537979 -0.000151652 -0.007366125 -0.004774872 -0.003032575 0.007085561 -0.003272284 0.000078324 0.004328292 0.006316511 -0.000570246 -0.000427019 0.005916028 0.003209737 0.006951303 -0.001531875 0.000926864 -0.002970072 -0.004367016 0.002531153 -0.004268344 -0.004615938 0.000424169 -0.005994301 0.002044010 -0.000020871 0.006490636 0.003463852 -0.005315448 -0.008385656 -0.004205051 -0.008670474 0.002341127 -0.005286359 0.001498630 0.073084337 0.013762228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.917198944762 -860.917274815355 -0.000075870593 -860.917272751769 0.000002063587 -860.917275235269 -0.000002483501 -860.917273773630 0.000001461639 -860.917273613111 0.000000160519 -860.917273910466 -0.000000297355 -860.917274109290 -0.000000198824 -860.917274166181 -0.000000056891 -860.917274168410 -0.000000002229 -860.917274168745 -0.000000000335 -860.917274168782 -0.000000000037 -860.917274168766 0.000000000016 -860.917274169 13 8.566260146017e+02 -4.914951543181e+03 1.742264903825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359207435. IVT= 181460 IEndB= 181460 NGot= 2818572288 MDV= 2465527934 LenX= 2465527934 LenY= 2465474593 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13249 0.85923 0.96309 0.89242 1.31135 1.04573 1.02106 0.44277 0.23589 0.40517 1.13254 0.85915 0.97556 0.86823 1.32819 1.06331 0.97023 0.41878 0.22775 0.35671 1.15912 0.83114 0.81654 0.75589 1.02024 0.96725 1.12228 0.18508 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0.81396 0.75572 0.56195 0.91230 0.96599 0.73079 0.05938 0.19337 0.21266 1.17427 0.81436 0.72597 0.68548 0.91721 0.92400 0.85681 0.21320 0.23657 0.13087 1.17443 0.81411 0.75686 0.53920 0.93237 0.92621 0.74038 0.07688 0.02980 0.23962 1.17442 0.81411 0.75654 0.53990 0.94360 0.91437 0.74263 0.14509 -0.03915 0.23864 1.17424 0.81441 0.73220 0.70920 0.85198 0.90656 0.93294 0.13712 0.19989 0.20046 0.51776 0.25163 0.51534 0.25925 0.50971 0.19924 0.51625 0.24711 0.45966 0.17514 0.51010 0.19740 0.51005 0.19962 0.50991 0.25935 0.51084 0.26918 0.51116 0.26249 0.51534 0.24792 0.51522 0.24703 0.51309 0.24555 0.51130 0.25654 0.51234 0.25346 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 -0.309197 -0.200453 -0.394029 0.041553 0.179382 0.324585 0.406837 0.269900 -0.106649 0.273902 -0.270777 -0.558038 -0.463881 -0.423276 -0.382665 -0.380511 -0.678752 -0.229845 -0.230147 -0.658987 0.230608 0.225413 0.291055 0.236647 0.365201 0.292499 0.290330 0.230743 0.219978 0.226358 0.236747 0.237746 0.241356 0.232162 0.234204 0.00000 1.11059529e+00 -8.80340262e-01 -1.19181706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8229 -2.2376 -0.3029 3.6148 -86.5374 -121.0314 -119.8832 2.2160 -4.1191 1.7559 22.6132 -11.8807 -10.7325 2.2160 -4.1191 1.7559 -47.9875 -24.1461 6.4824 28.3785 -19.6873 6.2348 0.7673 1.8718 -2.0832 5.5234 -5193.6112 -1914.6687 -290.1181 127.9385 34.6049 172.9364 24.3449 134.0019 21.7265 -1191.9511 -1096.2425 -366.2940 8.6273 7.9620 29.4538 0 -860.9172742 5.569E-9 3.188E-5 16.8123725,-8.8330159,-7.9793566,1.6475549,-3.0624506,1.3054679 C01 [X(C17H15N1O2)] 1.1105953 -0.8803403 -0.1191817 @ -0.000029874 -0.000024726 0.000023019 -0.000010838 0.000041148 0.000003657 0.000012910 0.000117372 0.000187855 -0.000032534 0.000009253 0.000003927 0.000006649 -0.000102199 -0.000064961 0.000000123 0.000008803 0.000026408 -0.000005159 0.000082103 -0.000014186 -0.000005352 0.000018051 -0.000038842 0.000030490 0.000016474 0.000013469 -0.000000755 -0.000012948 0.000008267 0.000009241 -0.000038191 -0.000022727 -0.000008364 -0.000020828 -0.000033476 -0.000016487 -0.000010876 -0.000006607 0.000023778 -0.000034207 0.000017425 -0.000002119 -0.000003127 -0.000005850 -0.000006910 -0.000009398 0.000000835 0.000003310 0.000018018 0.000009351 0.000009016 -0.000013098 -0.000003812 0.000000372 0.000000742 -0.000007585 0.000000037 -0.000026845 -0.000060572 0.000006478 -0.000001241 0.000013353 -0.000019757 0.000019284 -0.000014444 -0.000004106 0.000001046 0.000011050 0.000007823 0.000004837 0.000003072 0.000018812 -0.000045955 -0.000083988 0.000007662 -0.000005437 -0.000004323 0.000004911 -0.000004049 -0.000005246 0.000010178 0.000009044 0.000014089 -0.000002588 -0.000009737 0.000013087 -0.000024004 -0.000008842 -0.000008970 -0.000002952 -0.000006821 -0.000006587 -0.000004568 -0.000010423 -0.000003854 0.000021204 0.000023297 0.000029887 0.000007127 0.000008500 0.000010782 -0.000003753 0.000010975 -0.000003502 250.18739999999985 AuxInfo=1/0/N:17,20,12,19,18,16,15,14,13,7,10,8,6,4,5,11,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;;s1s4s8;s8;s2s6s10;s7;s6;s7s13;s8;s10;s12;s15;s16s18;s3;s12;s12;s13;s14;s3;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000151616 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:17,20,12,19,18,16,15,14,13,7,10,8,6,4,5,11,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;;s1s4s8;s8;s2s6s10;s7;s6;s7s13;s8;s10;s12;s15;s16s18;s3;s12;s12;s13;s14;s3;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22009.inp" -scrdir="/scratch/" chk=000151616-Freq.chk nprocshared=12 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 000151616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000161 0.000060 0.019109 0.005726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.975653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.1433594940 230 540 230 70 70 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 0 250.18739999999985 AuxInfo=1/0/N:17,20,12,19,18,16,15,14,13,7,10,8,6,4,5,11,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;;s1s4s8;s8;s2s6s10;s7;s6;s7s13;s8;s10;s12;s15;s16s18;s3;s12;s12;s13;s14;s3;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.524874 0.000000 2.573319 6.128161 0.000000 2.429879 3.726259 2.426650 0.000000 2.931811 4.928905 1.380520 1.464353 0.000000 3.708592 2.419379 3.742145 1.437558 2.509646 0.000000 4.379063 5.116912 2.505847 2.508884 1.453041 2.874462 0.000000 2.394853 3.686471 4.343123 2.555300 3.907207 2.899195 5.063052 0.000000 1.299311 4.226949 2.852388 1.468599 2.554711 2.505519 3.864848 1.492018 0.000000 3.697365 2.409287 5.201438 2.955862 4.420079 2.553732 5.266702 1.423022 2.543686 0.000000 4.249932 1.274970 4.996462 2.570528 3.901144 1.497051 4.370007 2.524944 2.952036 1.489314 0.000000 5.442466 6.569477 3.096017 3.935664 2.630776 4.386458 1.525299 6.475502 5.174110 6.767336 5.877521 0.000000 4.890710 2.810619 4.250633 2.464933 2.873064 1.404023 2.478922 4.302517 3.796005 3.821980 2.478981 3.831478 0.000000 5.131502 4.222319 3.751377 2.828167 2.458496 2.434182 1.407761 5.174233 4.296422 4.987603 3.784580 2.503351 1.412152 0.000000 2.792262 4.861445 5.210222 3.841790 5.062338 4.316957 6.333210 1.417961 2.508213 2.453445 3.820072 7.677099 5.720438 6.559037 0.000000 4.854666 2.854510 6.586850 4.372763 5.836980 3.855348 6.650125 2.459824 3.837024 1.416906 2.514168 8.156722 4.991455 6.259703 2.829164 0.000000 5.781763 7.217255 3.551210 4.547354 3.320726 5.076103 2.551259 6.937509 5.636374 7.301360 6.502405 1.554389 4.633076 3.442479 8.058401 8.668935 0.000000 4.200878 5.090647 6.586267 5.006385 6.329046 5.186075 7.514311 2.451329 3.806852 2.827754 4.317054 8.917196 6.551417 7.562805 1.408683 2.447255 9.307112 0.000000 5.057165 4.261933 7.179823 5.222327 6.657094 5.002404 7.652298 2.836981 4.328787 2.448824 3.808496 9.130115 6.247309 7.436392 2.451190 1.408231 9.580149 1.419129 0.000000 3.780236 7.464727 1.465123 3.830055 2.578190 5.057909 3.163315 5.745923 4.261488 6.631508 6.379526 3.075953 5.341006 4.546543 6.517844 8.013101 3.511059 7.911800 8.574565 0.000000 5.496943 7.279967 2.976303 4.348618 2.927528 5.008399 2.198145 6.819658 5.432640 7.264475 6.500285 1.101599 4.604369 3.337618 7.927710 8.672320 2.184403 9.226306 9.558172 2.481125 0.000000 6.399161 6.771421 4.132252 4.652864 3.497385 4.816852 2.145720 7.204671 5.999309 7.320841 6.262875 1.105764 3.961245 2.549159 8.477789 8.667487 2.173653 9.655504 9.741449 4.085987 1.762756 0.000000 5.833669 2.438492 5.343361 3.447170 3.966458 2.153163 3.470694 4.899307 4.657565 4.121742 2.641449 4.694177 1.093521 2.194716 6.297130 5.065751 5.467373 6.943737 6.420406 6.418299 5.512749 4.628134 0.000000 6.210309 4.859310 4.646069 3.924672 3.446445 3.421825 2.151383 6.237434 5.392765 5.949968 4.645870 2.648136 2.168204 1.096811 7.632914 7.156419 3.559249 8.597700 8.391495 5.232483 3.535499 2.226219 2.520954 0.000000 1.640605 6.135716 1.047561 2.456545 2.017659 3.890407 3.377496 3.741834 2.292190 4.813676 4.913404 4.121591 4.699357 4.474346 4.400444 6.128985 4.465502 5.803353 6.544470 2.153591 4.017741 5.151395 5.766463 5.456764 0.000000 2.418885 5.810647 4.987120 4.140699 5.134425 4.915942 6.515079 2.160634 2.679165 3.433596 4.683551 7.736239 6.304302 6.959586 1.093915 3.922803 8.051179 2.190257 3.453258 6.166698 7.868178 8.626666 7.004772 8.053741 4.048207 0.000000 5.812988 2.505603 7.322088 4.983805 6.424757 4.175642 7.047836 3.438122 4.701332 2.159700 2.690972 8.557444 5.083533 6.446894 3.923314 1.094546 9.101984 3.451838 2.191872 8.745689 9.150753 8.949382 4.919468 7.230947 6.972612 5.016697 0.000000 6.133092 6.845726 4.193487 4.658509 3.684368 4.932653 2.814240 6.966483 5.810197 7.160699 6.262982 2.200230 4.368139 3.297574 8.141411 8.464854 1.104646 9.300869 9.446398 4.438403 3.101444 2.510678 5.064732 3.296176 5.024798 8.248702 8.802482 0.000000 6.719794 8.278403 4.374917 5.610954 4.317874 6.153028 3.509484 8.006359 6.670723 8.399703 7.590904 2.202784 5.636921 4.367289 9.097080 9.771561 1.105404 10.368711 10.673860 4.005299 2.498342 2.525452 6.422793 4.301803 5.303628 9.033855 10.202040 1.790652 0.000000 5.094409 7.284155 2.992732 4.276315 3.081630 5.052209 2.821777 6.476991 5.133881 7.018590 6.427301 2.213326 4.912852 3.912307 7.472553 8.384293 1.104748 8.759953 9.166272 2.999854 2.587893 3.105825 5.844208 4.286756 3.774334 7.356953 8.926680 1.780337 1.791527 0.000000 4.847645 6.164242 7.349797 5.974615 7.233131 6.252225 8.479697 3.443055 4.680496 3.923155 5.412452 9.843563 7.628342 8.603680 2.173381 3.438599 10.190499 1.095403 2.182583 8.609980 10.098392 10.625351 8.038078 9.651363 6.485797 2.528757 4.360380 10.221062 11.231594 9.576063 0.000000 6.126265 4.926270 8.275056 6.292740 7.736289 5.980656 8.694659 3.932259 5.424019 3.442034 4.687405 10.182487 7.161612 8.405492 3.442112 2.174890 10.628282 2.183558 1.095285 9.667780 10.630081 10.762509 7.226050 9.323627 7.632847 4.360616 2.534006 10.453902 11.726006 10.226566 2.512822 0.000000 4.556422 7.962728 2.157716 4.415087 3.050860 5.546760 3.287809 6.473139 4.983530 7.294802 6.934398 2.753362 5.656352 4.688150 7.290163 8.692646 2.792445 8.681110 9.307852 1.105304 2.185313 3.759376 6.709071 5.223507 2.926674 6.955433 9.383483 3.806330 3.097699 2.246673 9.394977 10.402599 0.000000 4.394684 7.603921 2.144164 4.167153 2.907866 5.248950 3.219411 6.173662 4.737371 6.954076 6.593282 3.044571 5.380433 4.510579 7.008257 8.331171 3.877893 8.368618 8.957788 1.106848 2.209344 3.866883 6.408455 5.093127 2.878241 6.722497 9.005496 4.838347 4.278578 3.656532 9.096825 10.040587 1.795967 0.000000 3.755130 8.150311 2.080333 4.446092 3.405262 5.786705 4.206019 5.973916 4.536619 7.030466 6.992627 4.167227 6.246722 5.569390 6.523863 8.355839 4.457018 7.927617 8.749107 1.103054 3.529396 5.177343 7.333855 6.306761 2.273869 5.999799 9.179920 5.382707 4.872468 3.792940 8.507071 9.829340 1.780380 1.782981 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:17,20,12,19,18,16,15,14,13,7,10,8,6,4,5,11,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;;s1s4s8;s8;s2s6s10;s7;s6;s7s13;s8;s10;s12;s15;s16s18;s3;s12;s12;s13;s14;s3;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6892736 0.2286630 0.1774518 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= 11325 NPrTT= 58435 LenC2= 10066 LenP2D= 32860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.599800047616 -860.695219050226 -0.095419002610 -860.741402110003 -0.046183059776 -860.336873291260 0.404528818743 -860.886798487132 -0.549925195872 -860.913601804271 -0.026803317138 -860.917123155261 -0.003521350990 -860.917251089374 -0.000127934113 -860.917267719827 -0.000016630453 -860.917270829183 -0.000003109356 -860.917285538791 -0.000014709608 -860.917284851774 0.000000687017 -860.917285817141 -0.000000965367 -860.917285988583 -0.000000171442 -860.917286041572 -0.000000052989 -860.917286047437 -0.000000005864 -860.917286047733 -0.000000000296 -860.917286047785 -0.000000000052 -860.917286047799 -0.000000000014 -860.917286048 19 8.566257921283e+02 -4.914950748857e+03 1.742264311187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359207815. IVT= 181840 IEndB= 181840 NGot= 2818572288 MDV= 2465527554 LenX= 2465527554 LenY= 2465474213 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036398. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.89D+03 3.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 4.02D+02 2.95D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.14D+00 8.26D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.22D-04 2.97D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.32D-07 2.81D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.39D-11 2.27D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.30D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.338 2.476 225.174 -8.428 -3.485 92.701 755.093 -21.096 583.605 -31.636 -17.297 145.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2498.900S Sat Sep 2 16:22:11 2017 -18.75689 -18.75052 -14.01969 -9.99047 -9.98772 -9.97212 -9.93820 -9.93050 -9.92960 -9.92733 -9.92679 -9.92582 -9.92251 -9.92182 -9.91869 -9.91734 -9.91665 -9.91295 -9.90876 -9.89627 -0.94753 -0.94317 -0.86442 -0.79893 -0.78436 -0.74029 -0.71025 -0.69728 -0.69387 -0.67347 -0.63519 -0.61303 -0.59214 -0.57910 -0.56118 -0.53549 -0.52242 -0.49284 -0.48189 -0.46575 -0.44432 -0.43327 -0.42015 -0.41740 -0.41286 -0.40519 -0.40144 -0.38893 -0.38808 -0.38042 -0.37476 -0.37092 -0.35805 -0.34889 -0.34732 -0.34354 -0.33450 -0.33239 -0.32569 -0.31129 -0.30896 -0.30689 -0.30120 -0.27436 -0.24318 -0.23762 -0.23466 -0.21648 -0.20424 -0.18507 -0.12992 -0.08255 -0.05193 -0.03658 0.00912 0.01394 0.06819 0.07701 0.08915 0.09213 0.09883 0.10238 0.11354 0.11888 0.12580 0.13009 0.13735 0.14284 0.14711 0.15164 0.15612 0.16390 0.16809 0.17363 0.17843 0.18601 0.19767 0.20202 0.20404 0.21205 0.21760 0.21844 0.22709 0.23103 0.24059 0.24960 0.25108 0.26239 0.26705 0.27105 0.28248 0.28884 0.29204 0.29390 0.30231 0.30724 0.31949 0.32507 0.32692 0.33254 0.33970 0.34416 0.34606 0.35012 0.35527 0.36034 0.36619 0.37186 0.37553 0.38397 0.38438 0.38874 0.39535 0.40314 0.40950 0.41491 0.41687 0.42536 0.43871 0.45229 0.45477 0.47725 0.48107 0.48989 0.49383 0.50199 0.51215 0.51674 0.52690 0.53735 0.55251 0.55605 0.57181 0.58268 0.59061 0.59606 0.61135 0.62506 0.63085 0.66049 0.67034 0.68487 0.68638 0.70902 0.76614 0.76896 0.78122 0.79273 0.82439 0.82743 0.86229 0.87160 0.88304 0.89968 0.91293 0.93613 0.94990 0.96493 0.97593 0.99060 0.99772 1.00794 1.01848 1.03581 1.04441 1.06009 1.06556 1.09077 1.09705 1.10902 1.12378 1.13260 1.14361 1.15256 1.15899 1.18835 1.20268 1.21527 1.21792 1.23304 1.24780 1.25918 1.28912 1.32549 1.38075 1.45077 1.48248 1.51880 1.66912 1.73833 22.25092 22.44158 22.50659 22.53632 22.56464 22.57056 22.58738 22.60288 22.62376 22.65363 22.66498 22.70280 22.71162 22.72370 22.74846 22.78338 22.79480 31.53732 41.54268 41.57341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 -0.309210 -0.200423 -0.393914 0.042000 0.179055 0.324452 0.406707 0.269720 -0.106645 0.274029 -0.270774 -0.557993 -0.463847 -0.423371 -0.382652 -0.380524 -0.678608 -0.229821 -0.230133 -0.659085 0.230612 0.225394 0.291050 0.236661 0.365202 0.292498 0.290345 0.230714 0.219941 0.226320 0.236737 0.237764 0.241375 0.232198 0.234225 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 O O N C C C C C C C C C C C C C C C C C -0.309210 -0.200423 -0.028711 0.042000 0.179055 0.324452 0.406707 0.269720 -0.106645 0.274029 -0.270774 -0.101987 -0.172797 -0.186710 -0.090154 -0.090179 -0.001633 0.006916 0.007631 0.048713 0.00000 1.17373005e+00 -7.97723930e-01 -9.00196275e-02 3.57338187e+02 2.47552899e+00 2.25173894e+02 -8.42774644e+00 -3.48457103e+00 9.27014098e+01 -0.0008 0.0002 0.0004 2.1290 4.7229 9.8740 33.1701 50.6165 73.3330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1493 50.5670 73.3152 109.9029 128.2864 156.6957 178.2325 181.4376 193.0064 211.0867 244.4949 274.1693 280.7117 311.8843 330.0504 347.1180 367.9013 390.6355 423.6397 426.0490 446.5375 460.1503 472.5095 521.9909 571.9634 581.5102 617.4363 650.5495 680.2859 687.0654 725.2878 730.4577 762.4943 772.5144 792.0869 805.4648 845.7268 870.4536 886.1773 918.9660 939.3854 945.7970 970.2424 983.0885 998.1578 1003.4809 1014.2903 1034.8007 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