Gaussian 09 GINC-KIMIK2064 CBGUSER 000089107 EM64L-G09RevD.01 15-Jun-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 266.5827095999998 0 1 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,15,17,7,18,1,2,3,4,6,5/E:(3,4)(5,6)(14,15,16)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:31ClFFFONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s7;s12;s12;s13;s14;s1s15s16;s2s3s4s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s5;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22357.inp" -scrdir="/scratch/" chk=000089107.chk nprocshared=4 mem=3GB #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 000089107 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 35 19 19 19 16 14 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 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 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 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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 7 28 10 11 27 8 9 12 10 19 20 11 21 22 23 24 25 26 13 14 15 29 16 30 17 18 17 31 1.726 1.3648 1.3646 1.3637 1.4374 0.9689 1.4615 1.461 1.0203 1.5455 1.5447 1.5283 1.5314 1.0976 1.0981 1.5321 1.0984 1.0966 1.096 1.0956 1.0956 1.0962 1.3943 1.3942 1.3949 1.0863 1.395 1.0842 1.3948 1.4946 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 11 5 5 5 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 6 6 6 8 8 23 6 6 6 9 9 25 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 2 2 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 28 11 27 27 8 9 12 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 14 14 15 29 29 16 30 30 17 18 18 17 31 31 15 16 16 3 4 15 4 15 15 110.3169 111.3547 108.8873 108.8675 106.894 107.6838 107.6205 108.2711 115.3766 110.6776 112.199 110.3136 110.6103 107.5687 108.1678 107.8243 112.3828 109.8887 111.1361 109.3233 106.9497 106.9728 111.0666 108.4408 110.5192 108.9137 111.7981 105.9035 111.794 110.2815 108.408 111.5183 108.8322 105.7683 119.9677 119.9401 120.0922 119.9518 119.9652 120.0766 119.9505 122.9418 117.1068 120.0008 118.3651 121.6341 120.0036 119.1342 120.8622 121.2723 118.7266 120.0011 105.2396 105.6879 113.5066 105.7032 113.4744 112.5003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 11 11 11 27 27 27 10 10 10 27 27 27 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 13 13 18 18 13 13 13 17 17 17 14 14 31 31 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 8 9 12 8 23 24 8 23 24 9 25 26 9 25 26 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 13 14 13 14 13 14 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 15 29 15 29 16 30 16 30 17 18 17 18 17 31 17 31 1 16 1 16 2 3 4 2 3 4 1 15 1 15 -61.4052 54.7457 174.0949 -59.1514 -178.7951 65.5331 60.8979 -58.7457 -174.4176 58.371 -66.3031 178.3358 -61.6901 173.6359 58.2748 63.6779 -56.2359 -175.441 -52.0815 -171.9952 68.7997 -176.7045 63.3817 -55.8233 -64.2182 173.8072 55.5987 51.0257 -70.9488 170.8427 178.3989 56.4244 -61.7841 -60.7835 119.2206 179.9991 0.0032 56.6382 -123.3577 57.0943 176.4555 -66.8651 178.5943 -62.0445 54.6349 -65.1854 54.1758 170.8552 -55.2271 68.7553 -174.9427 67.068 -168.9496 -52.6476 -177.4479 -53.4655 62.8365 -179.9861 0.9358 0.0098 -179.0683 179.9907 -0.3611 -0.0053 179.643 -0.0117 179.976 179.0654 -0.9469 0.0026 179.9221 -179.6658 0.2537 179.9778 0.009 -0.0094 -179.9782 -0.0044 120.0881 -119.9598 179.9831 -59.9244 60.0276 -179.9741 -0.0045 0.1078 -179.9226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8421 LenP2D= 27564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00309 0.00552 0.00620 0.00808 0.00881 0.01626 0.01754 0.01946 0.02122 0.02146 0.02160 0.02164 0.02170 0.02192 0.02241 0.02316 0.03725 0.04042 0.04183 0.04936 0.04970 0.05149 0.05746 0.05883 0.06772 0.07134 0.08042 0.08134 0.08489 0.08940 0.09541 0.09748 0.09810 0.10635 0.11184 0.12238 0.12679 0.13635 0.15765 0.15849 0.16041 0.16383 0.16778 0.17448 0.21150 0.22297 0.23321 0.24567 0.24916 0.25009 0.25104 0.25514 0.26095 0.26900 0.28001 0.28270 0.29438 0.30491 0.31671 0.33201 0.33735 0.33877 0.33973 0.34043 0.34109 0.34147 0.34236 0.34279 0.34408 0.35100 0.35344 0.35744 0.36070 0.37236 0.39910 0.42831 0.43298 0.43977 0.46384 0.46734 0.47504 0.48185 0.49860 0.52116 0.52491 0.53769 RFO step: Lambda=-3.06011073D-07. 1 2 3 0.00172086 0.00000573 0.00000000 0.00000546 0.00000064 0.00000064 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 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 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 3.43255 2.67268 2.68178 2.68116 2.80055 1.86968 2.79879 2.79747 1.94422 2.94848 2.94867 2.89429 2.93852 2.09064 2.09271 2.93897 2.09272 2.09083 2.08704 2.09855 2.09929 2.08707 2.66802 2.67687 2.67382 2.06219 2.66381 2.07088 2.67574 2.84912 2.65913 2.06613 1.90330 1.96689 1.95642 1.95670 1.90831 1.90847 1.83878 1.92175 1.94267 1.94177 1.94614 1.89481 1.91004 1.93192 1.90227 1.87733 1.94637 1.90977 1.89448 1.90297 1.93185 1.87704 1.98810 1.90007 1.88454 1.91807 1.91734 1.85039 1.98803 1.88465 1.90102 1.91714 1.91780 1.84984 2.10904 2.10554 2.06861 2.11852 2.06981 2.09485 2.11029 2.10582 2.06708 2.07576 2.07748 2.12995 2.08985 2.10745 2.08589 2.12845 2.05139 2.10334 1.84799 1.84841 1.95946 1.85246 1.97263 1.97272 -1.06597 1.03929 3.12776 -0.91871 -3.06579 1.21594 1.30826 -0.83882 -2.84028 0.91842 -1.21601 3.06582 -1.30839 2.84036 0.83900 1.19512 -0.93775 -2.98212 -0.90202 -3.03489 1.20393 -3.06380 1.08651 -0.95785 -1.19514 2.98125 0.93757 0.90191 -1.20489 3.03461 3.06421 0.95741 -1.08627 -0.01049 3.13313 -2.07703 1.06658 2.05577 -1.08379 0.92269 3.05991 -1.19382 3.03403 -1.11193 0.91752 -1.18780 0.94943 2.97887 -0.92247 1.19399 -3.06069 1.18830 -2.97843 -0.94992 -3.03350 -0.91704 1.11146 -3.14032 0.00165 -0.00071 3.14126 3.14102 -0.00095 0.00141 -3.14056 -0.00094 3.14140 3.14027 -0.00057 -0.00043 3.14095 3.14153 -0.00027 -3.13878 0.00195 0.00203 -3.14042 -0.00822 2.08078 -2.09783 3.13415 -1.06003 1.04454 3.13949 -0.00127 -0.00190 3.14052 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00002 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00003 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00021 -0.00021 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 -0.00006 0.00000 -0.00001 0.00039 0.00039 0.00020 -0.00012 0.00006 0.00020 0.00001 0.00005 0.00004 -0.00010 0.00003 -0.00001 0.00001 -0.00003 -0.00011 0.00002 0.00009 -0.00008 -0.00002 -0.00004 0.00007 -0.00002 0.00003 0.00006 -0.00007 0.00000 0.00003 -0.00053 -0.00082 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-0.00011 -0.00008 -0.00014 -0.00021 0.00019 0.00011 0.00000 0.00002 -0.00003 -0.00001 -0.00028 0.00002 -0.00020 0.00011 0.00047 0.00032 0.00048 0.00039 0.00024 0.00040 0.00034 0.00004 0.00032 0.00003 -0.00003 -0.00004 -0.00010 -0.00003 -0.00013 -0.00004 -0.00001 0.00020 0.00007 -0.00012 0.00015 -0.00029 0.00005 0.00000 0.00000 -0.00015 0.00003 -0.00002 0.00000 0.00008 -0.00005 -0.00002 -0.00005 0.00005 -0.00006 0.00004 -0.00004 0.00009 -0.00001 0.00004 0.00004 0.00000 -0.00018 -0.00009 0.00001 -0.00011 0.00021 0.00017 -0.00012 0.00023 -0.00013 -0.00035 -0.00010 0.00008 0.00000 -0.00012 0.00017 -0.00003 0.00007 -0.00012 -0.00015 0.00008 0.00007 0.00005 0.00011 0.00002 0.00004 -0.00015 0.00003 -0.00006 -0.00006 -0.00015 -0.00009 0.00000 0.00015 0.00016 0.00044 -0.00053 0.00009 -0.00011 0.00007 0.00005 -0.00002 0.00001 0.00002 0.00009 -0.00005 -0.00004 -0.00003 -0.00002 0.00006 -0.00003 0.00005 -0.00001 0.00015 0.00010 -0.00009 0.00006 -0.00008 -0.00011 0.00461 0.00513 0.00473 -0.00024 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-0.00081 0.00005 -0.00008 0.00029 0.00016 0.00002 -0.00043 -0.00001 0.00009 0.00009 -0.00001 0.00006 -0.00024 0.00000 -0.00001 -0.00029 0.00008 0.00016 0.00006 0.00018 0.00002 -0.00037 -0.00006 0.00032 -0.00013 -0.00017 -0.00025 -0.00017 0.00007 0.00026 0.00029 0.00065 -0.00072 0.00006 -0.00010 -0.00004 0.00014 0.00000 0.00004 -0.00004 0.00006 -0.00010 0.00004 -0.00005 -0.00005 0.00010 -0.00004 0.00002 0.00002 0.00002 0.00009 -0.00014 0.00011 -0.00002 -0.00005 0.00905 0.00923 0.00884 -0.00053 -0.00060 -0.00027 -0.00285 -0.00291 -0.00258 0.00084 0.00105 0.00093 0.00316 0.00337 0.00325 0.00055 0.00050 0.00069 0.00052 0.00047 0.00066 0.00095 0.00090 0.00108 -0.00015 -0.00025 -0.00015 -0.00005 -0.00015 -0.00005 -0.00021 -0.00031 -0.00021 0.00177 0.00112 0.00154 0.00088 0.00162 0.00097 -0.00002 0.00009 0.00009 0.00009 0.00020 0.00020 -0.00017 -0.00006 -0.00006 -0.00066 -0.00105 -0.00051 -0.00061 -0.00101 -0.00047 -0.00040 -0.00079 -0.00025 -0.00035 -0.00055 0.00029 0.00010 0.00036 0.00028 -0.00029 -0.00037 -0.00006 0.00001 0.00014 0.00020 0.00005 0.00002 0.00013 0.00009 -0.00032 -0.00018 -0.00039 -0.00025 0.00069 0.00061 0.00071 0.00075 0.00067 0.00077 0.00032 0.00019 0.00035 0.00022 3.43258 2.67257 2.68170 2.68108 2.80042 1.86963 2.79918 2.79806 1.94450 2.94824 2.94889 2.89420 2.93858 2.09070 2.09275 2.93872 2.09277 2.09079 2.08705 2.09860 2.09913 2.08707 2.66806 2.67684 2.67375 2.06218 2.66384 2.07096 2.67576 2.84922 2.65910 2.06613 1.90315 1.96627 1.95560 1.95589 1.90836 1.90839 1.83907 1.92191 1.94269 1.94135 1.94613 1.89490 1.91012 1.93191 1.90234 1.87709 1.94637 1.90976 1.89419 1.90305 1.93201 1.87710 1.98828 1.90009 1.88417 1.91801 1.91766 1.85027 1.98786 1.88439 1.90085 1.91722 1.91806 1.85013 2.10969 2.10482 2.06868 2.11843 2.06976 2.09499 2.11029 2.10586 2.06704 2.07582 2.07738 2.12998 2.08980 2.10740 2.08598 2.12841 2.05141 2.10336 1.84802 1.84850 1.95932 1.85257 1.97261 1.97267 -1.05692 1.04852 3.13661 -0.91924 -3.06639 1.21567 1.30541 -0.84173 -2.84286 0.91927 -1.21496 3.06675 -1.30523 2.84373 0.84225 1.19567 -0.93724 -2.98143 -0.90150 -3.03442 1.20459 -3.06286 1.08741 -0.95677 -1.19529 2.98100 0.93741 0.90186 -1.20503 3.03457 3.06400 0.95711 -1.08648 -0.00872 3.13424 -2.07550 1.06746 2.05740 -1.08283 0.92266 3.06000 -1.19373 3.03411 -1.11173 0.91772 -1.18798 0.94936 2.97881 -0.92313 1.19294 -3.06120 1.18769 -2.97943 -0.95039 -3.03390 -0.91783 1.11121 -3.14067 0.00110 -0.00042 3.14135 3.14138 -0.00067 0.00112 -3.14093 -0.00100 3.14141 3.14040 -0.00037 -0.00038 3.14097 -3.14152 -0.00017 -3.13910 0.00176 0.00165 -3.14067 -0.00753 2.08139 -2.09712 3.13490 -1.05936 1.04532 3.13981 -0.00109 -0.00155 3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000028 0.009785 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.808586e-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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 7 28 10 11 27 8 9 12 10 19 20 11 21 22 23 24 25 26 13 14 15 29 16 30 17 18 17 31 1.8164 1.4143 1.4191 1.4188 1.482 0.9894 1.4811 1.4804 1.0288 1.5603 1.5604 1.5316 1.555 1.1063 1.1074 1.5552 1.1074 1.1064 1.1044 1.1105 1.1109 1.1044 1.4119 1.4165 1.4149 1.0913 1.4096 1.0959 1.4159 1.5077 1.4072 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 10 11 5 5 5 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 6 6 6 8 8 23 6 6 6 9 9 25 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 2 2 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 28 11 27 27 8 9 12 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 14 14 15 29 29 16 30 30 17 18 18 17 31 31 15 16 16 3 4 15 4 15 15 109.0512 112.6943 112.0947 112.1108 109.3381 109.3472 105.3544 110.1084 111.3069 111.2555 111.5053 108.5645 109.4369 110.691 108.9922 107.5629 111.5188 109.4218 108.5455 109.0321 110.6868 107.5464 113.91 108.8658 107.976 109.8972 109.8556 106.0197 113.9058 107.9824 108.9205 109.8443 109.8817 105.988 120.839 120.6383 118.5227 121.3824 118.5913 120.0263 120.9108 120.6544 118.4348 118.9321 119.0309 122.037 119.7395 120.748 119.5126 121.9514 117.5361 120.5124 105.8823 105.9059 112.2686 106.1381 113.0231 113.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 11 11 11 27 27 27 10 10 10 27 27 27 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 13 13 18 18 13 13 13 17 17 17 14 14 31 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 8 9 12 8 23 24 8 23 24 9 25 26 9 25 26 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 13 14 13 14 13 14 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 15 29 15 29 16 30 16 30 17 18 17 18 17 31 17 31 1 16 1 16 2 3 4 2 3 4 1 15 1 -61.0758 59.5471 179.2077 -52.6381 -175.6567 69.6683 74.9577 -48.0609 -162.7359 52.6219 -69.6721 175.6586 -74.9654 162.7406 48.0714 68.4754 -53.729 -170.8626 -51.682 -173.8864 68.98 -175.5429 62.2527 -54.8809 -68.4764 170.8132 53.7186 51.6755 -69.0349 173.8705 175.5663 54.8558 -62.2388 -0.601 179.515 -119.0053 61.1107 117.7872 -62.0967 52.866 175.3202 -68.401 173.8369 -63.7089 52.57 -68.0561 54.3981 170.6769 -52.8537 68.4104 -175.3647 68.0845 -170.6514 -54.4265 -173.8068 -52.5427 63.6822 -179.9271 0.0944 -0.0407 179.9808 179.9674 -0.0545 0.0808 -179.941 -0.0541 179.989 179.924 -0.0328 -0.0248 179.9634 -180.0035 -0.0152 -179.839 0.1115 0.1165 -179.933 -0.471 119.2201 -120.1966 179.5736 -60.7353 59.8479 179.8796 -0.073 -0.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.5827095999998 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,15,17,7,18,1,2,3,4,6,5/E:(3,4)(5,6)(14,15,16)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:31ClFFFONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s7;s12;s12;s13;s14;s1s15s16;s2s3s4s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s5;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.443461 0.000000 3.083136 2.168847 0.000000 3.070487 2.174559 2.174615 0.000000 6.624994 5.039020 5.936396 6.346391 0.000000 8.762969 7.496176 8.738386 8.401564 3.514620 0.000000 6.042413 5.009753 5.907880 5.892344 1.437358 2.959811 0.000000 6.840553 6.492270 7.186752 7.169118 2.396989 2.467871 1.545468 0.000000 6.748935 5.056639 6.419750 5.983547 2.408543 2.478688 1.544725 2.504309 0.000000 8.329831 7.505403 8.438344 8.400774 2.938243 1.461510 2.553869 1.531440 2.899903 0.000000 8.258188 6.360409 7.827876 7.454895 2.961877 1.460970 2.556558 2.893337 1.532115 2.413605 0.000000 4.514185 4.095471 4.639579 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0.000000 3.187856 1.414321 1.419138 1.418811 4.911590 8.076621 5.076689 6.065018 6.052074 7.423942 7.414153 3.830566 2.519053 4.332625 1.507692 3.845491 2.557909 0.000000 6.776408 5.744348 6.250415 6.998550 2.663767 3.489081 2.181171 1.106321 3.507148 2.204004 3.941284 2.799740 3.568124 3.475148 4.673079 4.594673 5.092194 5.774959 0.000000 6.669338 6.626243 6.972518 7.402760 3.432743 2.863323 2.193346 1.107414 2.866566 2.182936 3.391650 2.754798 4.022923 2.795404 5.005030 4.067857 5.009460 6.373664 1.785972 0.000000 6.667754 6.604396 7.392532 6.959505 3.432734 2.863822 2.193241 2.866846 1.107419 3.392047 2.183669 2.753448 4.012791 2.803772 4.995326 4.072401 5.006416 6.359643 3.876163 2.733272 0.000000 6.775303 5.705387 6.974392 6.237908 2.663687 3.488603 2.181084 3.507044 1.106420 3.940785 2.204237 2.798503 3.551043 3.486753 4.657840 4.602208 5.088744 5.751643 4.329864 3.876052 1.785868 0.000000 9.008247 8.089981 8.782869 9.314942 4.072946 2.114492 3.529155 2.192417 3.948013 1.104414 3.407153 4.733912 5.793683 5.182249 7.004009 6.496137 7.294476 8.191003 2.566718 2.481676 4.205055 4.983556 0.000000 8.849998 7.093546 8.183403 8.550069 2.812231 2.107589 2.890114 2.196422 3.398254 1.110505 2.777440 4.307725 5.097216 5.194784 6.454129 6.525259 7.059442 7.456600 2.498943 3.098689 4.097593 4.198212 1.769146 0.000000 8.849953 7.075019 8.531753 8.185316 2.812945 2.107360 2.890729 3.398858 2.196780 2.777611 1.110897 4.307808 5.090568 5.199964 6.447992 6.528929 7.058428 7.446215 4.199029 4.097591 3.099459 2.498990 3.769763 2.629085 0.000000 9.007395 8.063205 9.298409 8.773083 4.073297 2.114595 3.529478 3.948636 2.192442 3.407785 1.104430 4.733391 5.783610 5.189936 6.994191 6.501350 7.292150 8.175076 4.984205 4.204975 2.482472 2.566529 4.215261 3.770020 1.769103 0.000000 9.000339 8.549222 9.368755 9.368759 4.412712 1.028836 3.500033 2.909908 2.909680 2.097218 2.096786 4.718604 6.002417 4.912872 7.183026 6.286365 7.290588 8.513426 3.904825 2.827393 2.828168 3.904717 2.370777 2.972398 2.972414 2.371304 0.000000 7.724312 5.328687 6.806340 6.818653 0.989393 3.179614 2.032829 2.664607 2.652841 2.705825 2.695135 3.271745 3.645831 4.533577 5.056940 5.728820 5.939122 5.865173 2.937441 3.700639 3.691667 2.918954 3.721322 2.187590 2.173336 3.707650 4.095945 0.000000 5.008761 2.335059 3.739869 3.751185 2.214108 5.625202 2.742539 3.861784 3.847293 4.982196 4.971821 2.158431 1.091262 3.415700 2.176731 3.906235 3.430922 2.718421 3.699115 4.497612 4.483689 3.673066 5.862198 4.869189 4.857839 5.846430 6.229862 3.149688 0.000000 4.922390 6.088292 6.133416 6.132657 4.185365 4.432113 2.781202 3.010606 3.026380 4.263094 4.274027 2.188706 3.433076 1.095864 3.920952 2.158488 3.419118 5.428396 3.568500 2.350624 2.371705 3.591184 4.770704 5.084743 5.094812 4.787360 4.239177 4.810642 4.331863 0.000000 2.862437 5.858693 5.131031 5.122743 5.847190 6.898011 4.742104 5.163309 5.171374 6.595261 6.601554 3.451669 3.908334 2.181375 3.437317 1.093349 2.165936 4.721716 5.356284 4.585357 4.594319 5.369556 7.065621 7.306324 7.312628 7.075401 6.727063 6.688089 4.999572 2.490537 0.000000 0.7759613 0.1840866 0.1632297 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8355 LenP2D= 27265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1353.13311060116 -1353.16370968263 -0.030599081469 -1353.44195253584 -0.278242853210 -1353.45115176474 -0.009199228901 -1353.48301712585 -0.031865361110 -1353.48414189027 -0.001124764421 -1353.48424908155 -0.000107191286 -1353.48425642374 -0.000007342182 -1353.48425893763 -0.000002513890 -1353.48458958748 -0.000330649855 -1353.48459024717 -0.000000659694 -1353.48459014455 0.000000102623 -1353.48459031155 -0.000000167004 -1353.48459031591 -0.000000004353 -1353.48459031649 -0.000000000584 -1353.48459031654 -0.000000000050 -1353.48459031651 0.000000000030 -1353.48459032 17 1.349396062758e+03 -6.233482196761e+03 2.008971380770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77166458e+00 9.07077905e-01 -5.74479966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 9 9 9 8 7 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 -0.038802681 0.016066449 -0.004804764 0.020994320 -0.037158451 0.005003034 -0.027237176 0.010300152 0.035450442 -0.021956591 0.000507037 -0.042164190 -0.026832729 -0.005293313 0.027981370 0.016400832 -0.007060220 0.003141368 0.009840395 0.000971405 -0.014773295 -0.006387238 0.009931648 0.003635418 -0.005571560 -0.007004467 -0.005921748 0.001320333 0.008021552 -0.005691207 -0.000530941 -0.001540635 -0.010566255 0.027944104 -0.000808261 0.005225309 0.002747249 -0.003044379 0.001292691 -0.004936698 0.007866525 -0.001524589 0.000272369 -0.014062317 0.002631181 -0.000425120 0.008578147 -0.001381216 0.020676994 0.001116827 0.001446435 0.015879269 0.016839489 0.000787648 -0.006072081 0.004307177 0.004443209 -0.000173078 0.003408984 -0.005659822 -0.000544607 0.002684480 -0.005580107 -0.009000348 -0.002316629 0.001910534 0.004104946 0.004569614 0.001071330 0.001582828 -0.005333989 0.006111053 0.002653123 -0.002922453 0.007652044 0.001185194 -0.005014622 -0.003579955 0.004481819 0.003358315 -0.009850658 0.016065513 -0.007746925 0.002277815 0.000049546 -0.003953030 0.001330522 0.006562491 0.000946061 0.000812113 -0.004290480 0.003785828 -0.000705707 0.042164190 0.012196094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1353.50930689233 -1353.50937005381 -0.000063161487 -1353.50936964422 0.000000409598 -1353.50937032276 -0.000000678549 -1353.50937033632 -0.000000013558 -1353.50937034485 -0.000000008527 -1353.50937034516 -0.000000000310 -1353.50937034515 0.000000000012 -1353.50937034518 -0.000000000037 -1353.50937035 9 1.348063246133e+03 -6.174705061009e+03 1.980651097269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717368 -24.302870 -24.296684 -24.296550 -18.776045 -13.996411 -10.153098 -9.991879 -9.985560 -9.959576 -9.940444 -9.939999 -9.939459 -9.939399 -9.939108 -9.932827 -9.913209 -9.912985 -9.196350 -7.022435 -7.008322 -7.007710 -1.184581 -1.109053 -1.103979 -0.948357 -0.844031 -0.835153 -0.784909 -0.744659 -0.724173 -0.701430 -0.685667 -0.642307 -0.605226 -0.586600 -0.581381 -0.561981 -0.535829 -0.512112 -0.511018 -0.498928 -0.482455 -0.464019 -0.443387 -0.427942 -0.427348 -0.416020 -0.409042 -0.403840 -0.403040 -0.387200 -0.383280 -0.373782 -0.371622 -0.362095 -0.358912 -0.353606 -0.348102 -0.338247 -0.337724 -0.332038 -0.330613 -0.321056 -0.317333 -0.297179 -0.293341 -0.278233 -0.262118 -0.241660 -0.232001 -0.183762 -0.083729 -0.063807 -0.030292 0.014717 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0.00463 0.08807 -0.01404 1.03774 1.51131 -0.57111 0.87150 -1.98721 -0.01416 0.00403 0.15484 -0.19247 -0.01003 -0.73820 -0.89236 0.32353 0.00133 -2.01009 0.63986 -0.93810 0.25171 -1.34387 -2.50447 -0.06053 2.00243 -0.93437 0.26995 0.00316 0.35463 -0.12645 0.00012 -0.05812 0.06587 -0.24505 -0.02001 0.02607 -0.03690 -0.04639 -0.00206 -0.12958 -0.06343 -0.06624 0.00128 -0.03695 0.05022 0.10615 -0.00824 0.03359 0.00018 0.02254 0.02363 -0.05009 1 Cl 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97494 1.00968 1.09421 0.92134 1.78491 1.80008 1.80228 0.22858 0.22742 0.22740 0.69760 0.89049 0.91668 0.61206 0.89545 0.94726 1.13102 0.86124 1.03074 0.91078 1.38523 1.20184 1.32445 0.48099 0.38259 0.45326 1.13104 0.86123 1.03153 0.91338 1.32228 1.32061 1.26304 0.44291 0.45049 0.42000 1.13104 0.86123 1.03153 0.91337 1.26438 1.36564 1.27601 0.41014 0.47794 0.42505 1.13234 0.85943 0.94121 0.93517 1.10203 1.10143 1.23622 0.35614 0.35809 0.46430 1.15936 0.83104 0.83963 0.70995 1.14751 0.97786 0.91844 0.42199 0.13753 0.07448 1.17449 0.81380 0.73660 0.57031 0.89814 0.76762 0.83318 0.04682 -0.01434 -0.00244 1.17430 0.81415 0.72407 0.62780 0.86771 0.87754 0.91616 0.06726 0.14394 0.24058 1.17430 0.81415 0.72403 0.62811 0.87707 0.92066 0.86355 0.08387 0.24826 0.12111 1.17432 0.81426 0.72783 0.64196 0.87044 0.93335 0.82606 0.13348 0.27331 0.09311 1.17432 0.81426 0.72784 0.64187 0.84969 0.86253 0.91763 0.11397 0.13394 0.25162 1.17438 0.81382 0.75429 0.42785 0.90738 0.86812 0.81613 -0.20981 -0.08211 0.06915 1.17436 0.81388 0.74972 0.63092 0.89585 0.90519 0.81631 0.05091 0.25822 0.23552 1.17438 0.81399 0.75362 0.54717 0.92812 0.87274 0.81382 0.15633 0.14025 0.20234 1.17425 0.81396 0.75041 0.39721 0.90454 0.87566 0.85616 -0.14548 -0.11008 0.08151 1.17437 0.81404 0.75261 0.52546 0.90344 0.89120 0.82643 -0.03992 0.18037 0.19505 1.17447 0.81385 0.74143 0.73117 0.79388 0.88338 0.86018 0.01460 0.09019 0.17943 1.17488 0.81370 0.81041 0.37308 0.80566 0.74434 0.73170 0.10495 0.09803 0.08869 0.50941 0.25143 0.51419 0.28156 0.51410 0.28064 0.50941 0.25162 0.51523 0.24517 0.51498 0.27975 0.51496 0.28105 0.51519 0.24482 0.50611 0.23857 0.48654 0.17019 0.50392 0.16182 0.51561 0.24687 0.51105 0.22790 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 Cl F F F O N 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 0.001790 -0.162140 -0.156503 -0.156336 -0.486358 -0.217781 0.175820 -0.453506 -0.455108 -0.488120 -0.487659 0.460815 -0.530872 -0.402751 0.401854 -0.223048 -0.282568 0.254555 0.239160 0.204250 0.205258 0.238973 0.239594 0.205272 0.203992 0.239992 0.255320 0.343267 0.334259 0.237528 0.261050 0.00000 2.35801211e+00 9.14376565e-01 -9.04345893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9935 2.3241 -2.2986 6.8269 -126.4171 -108.0799 -110.3258 0.8536 1.5846 -1.9772 -11.4762 6.8610 4.6151 0.8536 1.5846 -1.9772 51.3786 -40.3260 -11.9804 33.2694 8.7466 -17.7886 36.1885 -11.0580 -12.4464 -3.9059 -6798.9405 -1003.9261 -733.6935 337.0668 162.2923 218.1370 129.5273 140.1632 156.2137 -1143.3822 -1099.2579 -275.2994 35.6950 60.7948 72.6643 0 -1353.5093703 3.608E-9 3.026E-5 -8.5322391,5.1010055,3.4312337,0.6346513,1.1781359,-1.470026 C01 [X(C12H13Cl1F3N1O1)] 2.3580121 0.9143766 -0.9043459 @ 0.000003312 0.000000728 -0.000007062 0.000004660 0.000019867 -0.000010950 0.000026674 -0.000012380 -0.000024574 0.000002034 0.000002008 -0.000013315 0.000038617 -0.000048367 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AuxInfo=1/0/N:14,16,8,9,10,11,13,12,15,17,7,18,1,2,3,4,6,5/E:(3,4)(5,6)(14,15,16)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:31ClFFFONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s7;s12;s12;s13;s14;s1s15s16;s2s3s4s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s5;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000089107 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13ClF3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.5827095999998 0 1 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,15,17,7,18,1,2,3,4,6,5/E:(3,4)(5,6)(14,15,16)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:31ClFFFONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s7;s12;s12;s13;s14;s1s15s16;s2s3s4s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s5;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23156.inp" -scrdir="/scratch/" chk=000089107-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 000089107 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 35 19 19 19 16 14 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 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 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 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| 0.000259 0.000082 0.044519 0.013523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.007730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.4813239603 214 496 214 72 72 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 31 31 31 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 0 266.5827095999998 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,15,17,7,18,1,2,3,4,6,5/E:(3,4)(5,6)(14,15,16)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:31ClFFFONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s7;s12;s12;s13;s14;s1s15s16;s2s3s4s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s5;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598381 0.000000 3.189841 2.261149 0.000000 3.176447 2.261240 2.268543 0.000000 6.746280 4.474962 5.866309 5.882821 0.000000 8.923324 7.960178 8.964118 8.967914 3.633909 0.000000 6.182249 5.050414 5.997649 6.005278 1.481985 3.000886 0.000000 6.895094 6.088637 6.729226 7.151697 2.482362 2.545267 1.560270 0.000000 6.894482 6.067169 7.137287 6.723151 2.482584 2.544832 1.560371 2.557971 0.000000 8.419990 7.269710 8.143941 8.485947 3.071469 1.481057 2.575130 1.554996 2.953465 0.000000 8.419802 7.252818 8.472492 8.141713 3.072124 1.480358 2.575617 2.953844 1.555236 2.465113 0.000000 4.650853 4.140989 4.726621 4.731653 2.396682 4.408977 1.531591 2.552816 2.552117 3.932486 3.932418 0.000000 4.135213 2.731245 3.517529 3.524124 2.656660 5.561351 2.560489 3.640982 3.631269 4.969495 4.963047 1.411857 0.000000 4.088394 5.020739 5.069361 5.068958 3.743247 4.898275 2.561959 3.137107 3.144676 4.558511 4.563801 1.416538 2.431028 0.000000 2.833101 2.426839 2.441457 2.441262 4.067741 6.845070 3.869454 4.827054 4.818468 6.255462 6.249455 2.464939 1.414927 2.825320 0.000000 2.764563 4.874529 4.403286 4.397847 4.847045 6.306685 3.862655 4.448437 4.453014 5.924366 5.927938 2.458688 2.815011 1.409629 2.451161 0.000000 1.816429 3.755841 3.087315 3.080389 4.971292 7.149554 4.366932 5.143072 5.141102 6.647696 6.646542 2.835345 2.438306 2.436197 1.415939 1.407153 0.000000 3.187856 1.414320 1.419139 1.418810 4.911591 8.076621 5.076689 6.065018 6.052075 7.423943 7.414153 3.830567 2.519053 4.332625 1.507692 3.845491 2.557909 0.000000 6.776409 5.744348 6.250416 6.998550 2.663767 3.489082 2.181171 1.106321 3.507149 2.204004 3.941284 2.799740 3.568125 3.475148 4.673079 4.594673 5.092195 5.774959 0.000000 6.669338 6.626244 6.972519 7.402760 3.432743 2.863324 2.193347 1.107415 2.866566 2.182936 3.391650 2.754798 4.022924 2.795404 5.005030 4.067858 5.009461 6.373665 1.785973 0.000000 6.667754 6.604396 7.392532 6.959505 3.432735 2.863823 2.193242 2.866846 1.107419 3.392048 2.183670 2.753448 4.012791 2.803771 4.995326 4.072401 5.006416 6.359643 3.876164 2.733273 0.000000 6.775303 5.705388 6.974392 6.237908 2.663687 3.488603 2.181085 3.507044 1.106420 3.940786 2.204238 2.798503 3.551044 3.486754 4.657840 4.602208 5.088744 5.751643 4.329865 3.876053 1.785868 0.000000 9.008248 8.089981 8.782870 9.314943 4.072946 2.114492 3.529155 2.192417 3.948013 1.104414 3.407152 4.733912 5.793684 5.182250 7.004010 6.496137 7.294477 8.191004 2.566718 2.481676 4.205055 4.983556 0.000000 8.849998 7.093546 8.183403 8.550068 2.812231 2.107590 2.890114 2.196422 3.398254 1.110505 2.777440 4.307725 5.097216 5.194784 6.454129 6.525259 7.059442 7.456600 2.498943 3.098689 4.097594 4.198212 1.769147 0.000000 8.849953 7.075019 8.531752 8.185316 2.812944 2.107359 2.890729 3.398857 2.196780 2.777611 1.110896 4.307807 5.090568 5.199964 6.447992 6.528928 7.058428 7.446215 4.199029 4.097591 3.099459 2.498990 3.769763 2.629085 0.000000 9.007395 8.063205 9.298408 8.773083 4.073297 2.114595 3.529478 3.948635 2.192441 3.407785 1.104430 4.733390 5.783610 5.189936 6.994191 6.501350 7.292150 8.175076 4.984205 4.204975 2.482472 2.566528 4.215261 3.770020 1.769103 0.000000 9.000339 8.549222 9.368755 9.368758 4.412712 1.028836 3.500033 2.909907 2.909680 2.097219 2.096786 4.718603 6.002417 4.912871 7.183025 6.286364 7.290588 8.513426 3.904825 2.827392 2.828169 3.904717 2.370777 2.972398 2.972414 2.371305 0.000000 7.724312 5.328687 6.806340 6.818653 0.989392 3.179614 2.032829 2.664607 2.652842 2.705825 2.695135 3.271745 3.645831 4.533577 5.056940 5.728820 5.939123 5.865173 2.937441 3.700639 3.691668 2.918954 3.721323 2.187590 2.173336 3.707650 4.095945 0.000000 5.008761 2.335059 3.739869 3.751184 2.214109 5.625202 2.742539 3.861784 3.847293 4.982196 4.971821 2.158431 1.091261 3.415700 2.176730 3.906234 3.430922 2.718421 3.699115 4.497613 4.483689 3.673066 5.862199 4.869189 4.857839 5.846430 6.229862 3.149689 0.000000 4.922391 6.088292 6.133416 6.132657 4.185366 4.432113 2.781202 3.010606 3.026381 4.263094 4.274027 2.188706 3.433076 1.095864 3.920952 2.158488 3.419118 5.428397 3.568501 2.350624 2.371704 3.591185 4.770705 5.084743 5.094812 4.787360 4.239177 4.810642 4.331863 0.000000 2.862437 5.858693 5.131031 5.122743 5.847190 6.898011 4.742103 5.163309 5.171374 6.595261 6.601553 3.451669 3.908333 2.181374 3.437316 1.093349 2.165935 4.721716 5.356284 4.585357 4.594318 5.369555 7.065620 7.306323 7.312627 7.075400 6.727062 6.688089 4.999571 2.490537 0.000000 C12H13ClF3NO 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 0 266.5827095999998 AuxInfo=1/0/N:14,16,8,9,10,11,13,12,15,17,7,18,1,2,3,4,6,5/E:(3,4)(5,6)(14,15,16)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:31ClFFFONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s7;s12;s12;s13;s14;s1s15s16;s2s3s4s15;s8;s8;s9;s9;s10;s10;s11;s11;s6;s5;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7759612 0.1840866 0.1632297 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= 9591 NPrTT= 48621 LenC2= 8355 LenP2D= 27265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1353.17233454050 -1352.60870253881 0.563632001694 -1353.22151570208 -0.612813163274 -1353.48965685008 -0.268141147997 -1353.49058612751 -0.000929277425 -1353.50810974385 -0.017523616348 -1353.50915207309 -0.001042329235 -1353.50925431031 -0.000102237222 -1353.50927125072 -0.000016940406 -1353.50927390020 -0.000002649484 -1353.50938350507 -0.000109604870 -1353.50938346413 0.000000040942 -1353.50938387355 -0.000000409416 -1353.50938407419 -0.000000200639 -1353.50938410517 -0.000000030986 -1353.50938410550 -0.000000000324 -1353.50938410559 -0.000000000095 -1353.50938410560 -0.000000000014 -1353.50938411 18 1.348063224143e+03 -6.174704820080e+03 1.980650887872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604906. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 3.04D+02 8.77D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 7.64D+01 1.42D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 5.41D-01 1.53D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 9.96D-04 4.03D-03. 70 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 1.54D-07 3.12D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 1.45D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 2.74D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.445 9.423 139.620 -0.003 0.020 99.369 330.618 13.689 280.464 0.004 0.342 158.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989.300S 2017-06-15T18:13:07.000+02:00 -100.71736 -24.30288 -24.29669 -24.29656 -18.77603 -13.99641 -10.15310 -9.99188 -9.98556 -9.95959 -9.94046 -9.94001 -9.93947 -9.93940 -9.93910 -9.93285 -9.91321 -9.91298 -9.19634 -7.02242 -7.00831 -7.00770 -1.18458 -1.10906 -1.10398 -0.94835 -0.84403 -0.83516 -0.78491 -0.74466 -0.72418 -0.70143 -0.68567 -0.64231 -0.60523 -0.58660 -0.58139 -0.56198 -0.53583 -0.51212 -0.51102 -0.49893 -0.48245 -0.46402 -0.44339 -0.42795 -0.42735 -0.41602 -0.40903 -0.40384 -0.40304 -0.38721 -0.38328 -0.37379 -0.37163 -0.36210 -0.35892 -0.35361 -0.34811 -0.33825 -0.33773 -0.33204 -0.33061 -0.32105 -0.31733 -0.29718 -0.29334 -0.27823 -0.26213 -0.24166 -0.23200 -0.18377 -0.08373 -0.06382 -0.03029 0.01472 0.03036 0.03615 0.05098 0.05435 0.06936 0.08242 0.09827 0.10297 0.10743 0.10917 0.11779 0.11887 0.14014 0.14544 0.14681 0.15667 0.16492 0.16784 0.17149 0.18259 0.19182 0.19216 0.21211 0.21595 0.21848 0.22595 0.24686 0.24836 0.25032 0.27161 0.27545 0.27968 0.29077 0.29489 0.29903 0.31239 0.31879 0.31918 0.32293 0.34737 0.35136 0.36083 0.37186 0.37339 0.37873 0.37986 0.39177 0.39732 0.40009 0.41030 0.42331 0.43367 0.46052 0.46485 0.47396 0.47626 0.50207 0.51792 0.52986 0.54799 0.56973 0.58515 0.59833 0.60296 0.60963 0.63404 0.66248 0.67488 0.69442 0.71724 0.73121 0.76204 0.76869 0.78420 0.79142 0.79965 0.81532 0.83024 0.84815 0.87256 0.88870 0.89686 0.91291 0.91957 0.93580 0.94415 0.96092 0.96455 0.98544 0.99477 1.00591 1.02707 1.04478 1.06130 1.08069 1.09636 1.10169 1.10869 1.13600 1.13906 1.15562 1.17668 1.19040 1.20833 1.21307 1.24643 1.26779 1.33029 1.37239 1.43455 1.45350 1.47521 1.76521 1.79032 1.86717 2.19754 5.87408 5.90123 5.91635 8.83400 22.24010 22.40436 22.48920 22.54798 22.56219 22.56717 22.61623 22.65171 22.65412 22.67507 22.69244 22.77088 31.47785 41.54710 52.90917 52.94014 53.06852 217.74061 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 Cl F F F O N 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 0.001780 -0.162128 -0.156509 -0.156339 -0.486359 -0.217886 0.175869 -0.453261 -0.454962 -0.488178 -0.487599 0.460182 -0.530871 -0.402500 0.402054 -0.223007 -0.282498 0.254543 0.239124 0.204185 0.205199 0.238945 0.239579 0.205278 0.204006 0.239974 0.255329 0.343267 0.334205 0.237545 0.261033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl F F F O N C C C C C C C C C C C C 0.001780 -0.162128 -0.156509 -0.156339 -0.143093 0.037443 0.175869 -0.009952 -0.010818 -0.043322 -0.043618 0.460182 -0.196666 -0.164955 0.402054 0.038026 -0.282498 0.254543 0.00000 -2.33552395e+00 1.32628902e+00 1.78908621e-02 2.06444741e+02 9.42305425e+00 1.39620196e+02 -3.17194449e-03 2.03974381e-02 9.93689561e+01 -0.0027 -0.0025 -0.0020 1.6314 3.2171 9.5729 23.7508 40.5461 66.8686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6784 40.2172 66.8475 79.9781 123.1367 136.9436 166.1341 175.8985 188.9402 216.1275 233.8645 271.7914 287.3035 305.9661 318.3014 340.0616 358.5161 397.4506 416.4910 433.5142 451.8380 476.5471 494.5539 507.4040 521.3917 563.9022 595.4181 615.3707 634.7868 672.9982 690.7087 730.6896 756.5452 781.7347 829.5561 846.6068 890.9320 904.2143 941.8044 951.8875 966.9386 970.8103 994.6799 1001.5037 1001.5237 1013.2480 1025.8590 1075.3572 1094.3444 1128.4168 1135.8427 1151.6725 1159.4422 1166.3715 1237.1929 1243.8519 1250.7615 1264.3154 1284.8548 1314.0023 1314.8601 1336.8249 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