Gaussian 09 GINC-KIMIK2077 CBGUSER 000068332 EM64L-G09RevD.01 4-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 190.10590639999992 0 1 AuxInfo=1/0/N:10,11,6,7,13,14,8,9,12,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:32FFO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6;s7;s3s4s5;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10430.inp" -scrdir="/scratch/" chk=000068332.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 000068332 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 19 19 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 13 14 12 8 12 27 9 12 28 8 10 15 16 9 11 17 18 19 20 21 22 13 23 24 14 25 26 29 30 31 32 1.3594 1.3593 1.2304 1.444 1.3926 1.0153 1.4368 1.3966 1.0154 1.5253 1.5315 1.0971 1.0965 1.5252 1.5315 1.0966 1.0971 1.0954 1.0953 1.0955 1.0951 1.5195 1.0953 1.0962 1.5195 1.0956 1.0958 1.0939 1.0936 1.0939 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 9 9 12 8 8 8 10 10 15 9 9 9 11 11 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 13 13 23 7 7 7 14 14 25 3 3 4 1 1 1 10 10 29 2 2 2 11 11 31 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 12 27 27 12 28 28 10 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 4 5 5 10 29 30 29 30 30 11 31 32 31 32 32 122.8138 118.4504 118.7352 123.4441 118.216 118.3395 112.5885 109.485 108.703 109.14 109.7418 107.0276 112.5837 108.8913 109.3317 109.3946 109.4626 107.02 112.4313 109.1327 107.1565 109.7201 110.3745 107.8923 112.4423 109.0577 107.3635 109.5872 110.4067 107.8535 111.4817 110.7132 108.9684 108.8614 108.957 107.7704 111.4734 110.0577 109.6424 109.5997 108.2285 107.7468 124.2881 124.1936 111.5183 109.2067 108.1061 107.9658 111.6412 110.933 108.8771 109.2203 108.1023 107.9903 111.6167 110.9423 108.8592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 27 27 27 8 8 27 27 12 12 12 28 28 28 9 9 28 28 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 11 11 11 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 19 20 6 19 20 3 5 3 5 7 21 22 7 21 22 3 4 3 4 4 19 20 4 19 20 4 19 20 13 23 24 13 23 24 13 23 24 5 21 22 5 21 22 5 21 22 14 25 26 14 25 26 14 25 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 89.9982 -31.9804 -148.5598 -89.7192 148.3023 31.7229 -0.0305 179.9979 179.6861 -0.2855 -89.9961 31.7684 148.3752 89.7508 -148.4847 -31.8779 0.0244 179.9961 -179.7222 0.2495 59.0784 -179.277 -60.5083 -62.5152 59.1293 177.8981 -179.1129 -57.4684 61.3004 178.687 -59.9651 58.3941 -59.5235 61.8244 -179.8164 57.4692 178.817 -62.8238 -60.9216 177.6155 58.9572 177.581 56.1181 -62.5402 60.9715 -60.4914 -179.1496 178.6765 -59.4958 58.8542 -60.1129 61.7148 -179.9352 56.8575 178.6852 -62.9648 -59.7675 59.7224 -178.6471 177.8136 -62.6965 58.934 60.5321 -179.978 -58.3475 -59.7649 59.7139 -178.6888 178.1426 -62.3786 59.2187 60.8895 -179.6317 -58.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6465 LenP2D= 20970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.50D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00163 0.00305 0.00345 0.00417 0.00454 0.00495 0.00536 0.01020 0.01346 0.01633 0.01799 0.03498 0.03530 0.03562 0.03670 0.04233 0.04445 0.04730 0.04850 0.04868 0.04983 0.05002 0.05459 0.05492 0.05563 0.05589 0.05859 0.05909 0.08437 0.08457 0.08500 0.08607 0.09778 0.09815 0.12169 0.12249 0.12314 0.12347 0.12891 0.13023 0.15781 0.15987 0.15998 0.16007 0.16074 0.16104 0.21744 0.21858 0.21936 0.21950 0.21956 0.22051 0.22251 0.22318 0.22550 0.24579 0.25135 0.27336 0.28862 0.29300 0.29509 0.29873 0.30199 0.30426 0.33512 0.34014 0.34034 0.34089 0.34108 0.34136 0.34168 0.34189 0.34195 0.34216 0.34268 0.34367 0.34386 0.34401 0.34554 0.34833 0.38263 0.39448 0.40582 0.45083 0.45245 0.46427 0.48390 0.53006 0.89712 RFO step: Lambda=-3.04329008D-08. 1 2 3 0.00165754 0.00000445 0.00000000 0.00000299 0.00000096 0.00000096 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 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 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 2.78311 2.77939 2.40303 2.78609 2.63767 1.92719 2.77848 2.64618 1.92758 2.92180 2.91538 2.09133 2.09248 2.92492 2.91753 2.09670 2.08896 2.08678 2.09188 2.08549 2.09526 2.88348 2.09711 2.09555 2.88590 2.09950 2.09385 2.09016 2.08901 2.09075 2.08920 2.10518 2.07377 2.10311 2.10982 2.07549 2.09772 1.98167 1.88975 1.89229 1.92117 1.90579 1.86969 1.98068 1.89003 1.89974 1.90918 1.91226 1.86854 1.98947 1.88135 1.88058 1.89898 1.92462 1.88586 1.98487 1.85285 1.90421 1.90988 1.92297 1.88551 1.97414 1.91371 1.92554 1.88066 1.89615 1.87026 1.97927 1.91877 1.92101 1.88397 1.88845 1.86868 2.13464 2.14025 2.00826 1.90710 1.85729 1.85264 1.95438 1.95970 1.92691 1.90605 1.85755 1.85483 1.95556 1.95861 1.92555 1.40780 -0.70206 -2.73340 -1.68297 2.49035 0.45901 0.00539 3.13937 3.09531 -0.05389 -1.75946 0.34145 2.36942 1.36269 -2.81958 -0.79161 -0.05781 3.09142 3.10347 -0.03049 1.04234 -3.14084 -1.07538 -1.09671 1.00329 3.06875 -3.11959 -1.01959 1.04587 3.08182 -1.10190 0.95399 -1.07976 1.01971 3.07560 0.96812 3.06759 -1.15971 -1.13900 3.07570 1.00504 3.02087 0.95239 -1.11827 0.99524 -1.07324 3.13929 3.07668 -1.09577 0.95853 -1.09393 1.01682 3.07111 0.94938 3.06013 -1.16876 -1.13700 0.91619 3.09552 3.02797 -1.20203 0.97731 1.00723 3.06042 -1.04343 -1.15436 0.89920 3.07679 2.99859 -1.23104 0.94655 0.98195 3.03551 -1.07008 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00008 0.00016 -0.00001 0.00002 0.00002 0.00001 -0.00006 0.00000 0.00013 -0.00008 0.00000 0.00001 0.00009 -0.00008 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00005 0.00000 0.00008 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00004 0.00006 -0.00012 0.00008 0.00003 0.00000 0.00026 -0.00016 -0.00008 -0.00002 -0.00001 0.00000 0.00010 -0.00030 0.00013 0.00001 -0.00007 0.00013 0.00014 -0.00023 0.00001 -0.00008 0.00009 0.00007 0.00016 0.00002 -0.00004 -0.00025 0.00011 0.00000 -0.00007 0.00013 0.00024 -0.00013 -0.00006 -0.00013 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-0.00028 -0.00035 -0.00041 -0.00614 -0.00620 -0.00626 -0.00209 -0.00159 0.00384 0.00434 -0.00006 -0.00034 -0.00024 -0.00011 -0.00040 -0.00030 -0.00008 -0.00036 -0.00027 -0.00022 -0.00032 -0.00030 -0.00015 -0.00026 -0.00023 -0.00017 -0.00027 -0.00025 -0.00055 -0.00032 -0.00041 -0.00052 -0.00029 -0.00038 -0.00045 -0.00022 -0.00030 -0.00108 -0.00102 -0.00100 -0.00111 -0.00105 -0.00103 -0.00118 -0.00113 -0.00110 0.00041 0.00047 0.00036 0.00036 0.00042 0.00031 0.00045 0.00051 0.00040 0.00002 -0.00001 0.00005 -0.00005 -0.00008 -0.00002 0.00015 0.00012 0.00018 2.78297 2.77942 2.40311 2.78605 2.63768 1.92721 2.77844 2.64614 1.92760 2.92184 2.91537 2.09134 2.09249 2.92497 2.91751 2.09669 2.08898 2.08673 2.09188 2.08547 2.09525 2.88351 2.09715 2.09555 2.88592 2.09949 2.09389 2.09016 2.08902 2.09073 2.08918 2.10521 2.07366 2.10308 2.10989 2.07539 2.09764 1.98168 1.88979 1.89224 1.92118 1.90580 1.86967 1.98083 1.88997 1.89975 1.90912 1.91226 1.86851 1.98955 1.88107 1.88068 1.89901 1.92460 1.88594 1.98495 1.85261 1.90426 1.90992 1.92300 1.88554 1.97421 1.91381 1.92551 1.88049 1.89618 1.87024 1.97920 1.91884 1.92124 1.88400 1.88830 1.86855 2.13462 2.14027 2.00826 1.90716 1.85733 1.85268 1.95433 1.95963 1.92690 1.90599 1.85757 1.85483 1.95554 1.95861 1.92560 1.41004 -0.69971 -2.73106 -1.67843 2.49501 0.46366 0.00668 3.14016 3.09425 -0.05546 -1.75974 0.34110 2.36901 1.35656 -2.82579 -0.79787 -0.05990 3.08984 3.10731 -0.02614 1.04228 -3.14118 -1.07562 -1.09683 1.00289 3.06845 -3.11967 -1.01995 1.04561 3.08160 -1.10222 0.95369 -1.07991 1.01946 3.07536 0.96795 3.06732 -1.15996 -1.13955 3.07538 1.00463 3.02035 0.95210 -1.11865 0.99480 -1.07345 3.13898 3.07560 -1.09679 0.95753 -1.09503 1.01576 3.07008 0.94820 3.05900 -1.16987 -1.13659 0.91666 3.09589 3.02833 -1.20160 0.97762 1.00768 3.06093 -1.04303 -1.15434 0.89919 3.07684 2.99853 -1.23112 0.94653 0.98210 3.03564 -1.06990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.009230 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.366170e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 13 14 12 8 12 27 9 12 28 8 10 15 16 9 11 17 18 19 20 21 22 13 23 24 14 25 26 29 30 31 32 1.4728 1.4708 1.2716 1.4743 1.3958 1.0198 1.4703 1.4003 1.02 1.5461 1.5428 1.1067 1.1073 1.5478 1.5439 1.1095 1.1054 1.1043 1.107 1.1036 1.1088 1.5259 1.1097 1.1089 1.5272 1.111 1.108 1.1061 1.1055 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 9 9 12 8 8 8 10 10 15 9 9 9 11 11 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 13 13 23 7 7 7 14 14 25 3 3 4 1 1 1 10 10 29 2 2 2 11 11 31 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 12 27 27 12 28 28 10 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 4 5 5 10 29 30 29 30 30 11 31 32 31 32 32 120.618 118.818 120.4992 120.8836 118.9167 120.1902 113.5414 108.2748 108.4202 110.0747 109.1939 107.1256 113.4848 108.291 108.8473 109.3881 109.5642 107.0596 113.988 107.7935 107.7491 108.8035 110.2727 108.0521 113.7247 106.1606 109.1031 109.428 110.1782 108.0315 113.1101 109.6477 110.3251 107.754 108.6411 107.1578 113.4037 109.9373 110.066 107.9433 108.2001 107.0672 122.3061 122.6275 115.0649 109.2688 106.4147 106.1486 111.9777 112.2826 110.4037 109.2083 106.43 106.274 112.0451 112.2202 110.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 27 27 27 8 8 27 27 12 12 12 28 28 28 9 9 28 28 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 11 11 11 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 19 20 6 19 20 3 5 3 5 7 21 22 7 21 22 3 4 3 4 4 19 20 4 19 20 4 19 20 13 23 24 13 23 24 13 23 24 5 21 22 5 21 22 5 21 22 14 25 26 14 25 26 14 25 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 80.661 -40.2248 -156.6125 -96.4274 142.6868 26.2991 0.309 179.8728 177.3483 -3.0879 -100.8096 19.5635 135.758 78.0766 -161.5503 -45.3557 -3.3122 177.1255 177.8156 -1.7467 59.7217 -179.9571 -61.6148 -62.8371 57.4841 175.8264 -178.7393 -58.4181 59.9242 176.5751 -63.1341 54.6593 -61.8655 58.4253 176.2187 55.4692 175.7599 -66.4466 -65.2602 176.2248 57.5845 173.0832 54.5682 -64.0721 57.0231 -61.4919 179.8678 176.2805 -62.7827 54.9196 -62.6773 58.2594 175.9617 54.3956 175.3324 -66.9653 -65.1451 52.4939 177.3604 173.49 -68.871 55.9955 57.7101 175.3491 -59.7844 -66.1399 51.5202 176.287 171.8064 -70.5335 54.2333 56.2619 173.922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.10590639999992 AuxInfo=1/0/N:10,11,6,7,13,14,8,9,12,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:32FFO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6;s7;s3s4s5;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.717123 0.000000 6.277663 5.282699 0.000000 5.138800 5.819445 2.320295 0.000000 7.001422 4.592730 2.322838 2.305798 0.000000 2.867988 6.456303 3.548585 2.468245 4.473949 0.000000 8.211777 2.867987 3.560221 4.470998 2.462410 6.039230 0.000000 4.270069 6.763332 2.875030 1.443975 3.679186 1.525251 5.684503 0.000000 8.179456 4.269960 2.885559 3.675331 1.436754 5.683754 1.525169 4.964714 0.000000 2.348616 6.284036 4.558815 2.990145 4.810521 1.531540 6.284137 2.542942 6.082870 0.000000 8.154161 2.348741 4.591145 4.833918 3.003817 6.321582 1.531493 6.114798 2.542763 6.189693 0.000000 6.048514 5.087074 1.230357 1.392638 1.396589 3.330092 3.334921 2.490782 2.495283 4.012835 4.040938 0.000000 1.359404 6.501113 5.614166 4.401790 6.015915 2.521707 7.096723 3.887585 7.161441 1.519515 6.906329 5.239499 0.000000 8.539031 1.359295 5.612643 5.998670 4.392839 7.078290 2.521557 7.146652 3.887361 6.845039 1.519532 5.232461 7.264870 0.000000 3.228751 5.734430 3.105912 2.746140 4.305601 1.097114 5.480716 2.155549 5.323922 2.156645 5.870790 3.152062 2.752864 6.490327 0.000000 2.534922 7.421485 4.307768 3.395115 5.483618 1.096513 7.056239 2.145069 6.673755 2.163901 7.397368 4.258851 2.745646 8.115168 1.763677 0.000000 9.227886 3.238476 4.308265 5.477655 3.389902 7.047734 1.096572 6.667962 2.147465 7.355151 2.159469 4.258064 8.127714 2.761080 6.432660 8.035515 0.000000 7.545549 2.525150 3.111934 4.288102 2.727483 5.463411 1.097110 5.309674 2.153514 5.810803 2.160738 3.144240 6.487515 2.736571 4.758911 6.428112 1.763635 0.000000 4.890567 7.174721 2.580036 2.078868 3.965311 2.157240 5.877836 1.095362 5.076438 3.484910 6.555274 2.632056 4.674726 7.596567 2.479876 2.456972 6.762811 5.446784 0.000000 4.438729 7.641085 3.832938 2.053705 4.317777 2.165456 6.514493 1.095259 5.677250 2.801520 6.833867 3.303691 4.198245 7.933076 3.067691 2.491605 7.512163 6.249369 1.771040 0.000000 8.510319 4.901824 2.591438 3.964421 2.071807 5.876814 2.155611 5.077219 1.095544 6.525515 3.483488 2.636924 7.609385 4.673188 5.455739 6.771095 2.449275 2.484409 4.949767 5.838226 0.000000 8.999789 4.875498 3.842167 4.313058 2.050054 6.514502 2.165699 5.677399 1.095138 6.804953 2.789627 3.307924 7.949078 4.204332 6.265123 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4.903937 1.542752 6.312986 2.583817 6.086712 0.000000 8.818374 2.444050 4.894266 5.125051 3.132013 6.750160 1.543889 6.462317 2.585315 6.631868 0.000000 6.166972 5.373003 1.271627 1.395797 1.400300 3.287123 3.463693 2.493616 2.497251 3.987609 4.288521 0.000000 1.472756 6.667114 5.441870 4.521490 6.122461 2.560526 7.126092 3.945065 7.146744 1.525874 7.437747 5.230112 0.000000 9.206439 1.470787 5.989527 6.272803 4.507355 7.528219 2.566872 7.504565 3.950717 7.225216 1.527154 5.497618 7.765728 0.000000 3.464244 6.254491 2.834745 2.799850 4.287501 1.106684 5.521586 2.165281 5.172387 2.185614 6.329790 3.063983 2.834141 7.029910 0.000000 2.651878 7.822080 4.147753 3.460452 5.525995 1.107293 7.139849 2.167633 6.616072 2.174726 7.841735 4.232708 2.770894 8.603185 1.781163 0.000000 9.303300 3.490411 4.374225 5.569660 3.453276 7.002222 1.109525 6.728012 2.169027 7.300198 2.179895 4.331948 8.041394 2.838569 6.322914 7.993040 0.000000 7.566221 2.673129 3.404081 4.368702 2.757850 5.445631 1.105429 5.411449 2.173275 5.625047 2.179120 3.293937 6.280615 2.775446 4.756814 6.454433 1.781193 0.000000 5.032077 7.616097 2.564144 2.094787 3.983043 2.170405 6.032228 1.104276 5.056929 3.520198 6.886123 2.642674 4.726704 7.993075 2.464667 2.473358 6.826571 5.664010 0.000000 4.519197 7.820338 3.853110 2.096218 4.432346 2.191357 6.674291 1.106977 5.788217 2.857248 7.170262 3.353073 4.251727 8.242203 3.089139 2.507009 7.629651 6.344765 1.789532 0.000000 8.311182 5.075810 2.368367 3.906445 2.069535 5.556733 2.179437 4.938247 1.103594 6.264157 3.525738 2.529503 7.275562 4.741808 4.983199 6.445234 2.458320 2.510024 4.781600 5.830441 0.000000 9.258216 5.034241 3.733411 4.407972 2.111447 6.537079 2.192942 5.727740 1.108765 6.981356 2.826278 3.295196 8.119586 4.270724 6.171607 7.516110 2.534875 3.096301 5.766098 6.414801 1.790196 0.000000 3.390190 5.340976 4.143565 2.791990 4.198429 2.182413 5.442805 2.860223 5.347535 1.109745 5.618390 3.538514 2.143017 6.179216 2.511090 3.092546 6.466717 4.794563 3.847785 3.260412 5.673216 6.224984 0.000000 2.660017 7.103545 5.103426 3.376439 5.392214 2.190492 7.044845 2.804426 6.703043 1.108919 7.234778 4.533496 2.153995 7.895312 3.105607 2.561047 8.079134 6.464631 3.812698 2.629042 6.952318 7.497467 1.785304 0.000000 9.785322 3.389759 5.516456 5.719628 3.556680 7.591254 2.188086 7.128872 2.863407 7.523286 1.111007 4.870307 8.425222 2.147544 7.224389 8.681063 2.506999 3.098661 7.500752 7.771600 3.837321 2.655448 6.517615 8.046713 0.000000 8.139160 2.639907 4.736265 4.472920 2.787141 6.144473 2.187502 5.832748 2.802881 5.878000 1.108019 3.900929 6.758153 2.148702 5.879403 7.251037 3.099464 2.565778 6.392962 6.433529 3.827216 3.114148 4.830051 6.375138 1.784554 0.000000 5.615968 5.971369 3.246197 1.019827 2.537368 3.131755 4.802225 2.159454 4.004615 3.243192 5.021123 2.105515 4.725810 6.170272 3.563689 4.058050 5.842336 4.684311 2.950239 2.350837 4.421056 4.538554 2.787802 3.294057 5.544905 4.205820 0.000000 7.409164 4.765686 3.250467 2.533838 1.020029 4.847920 2.995182 4.006699 2.156998 4.993847 3.091631 2.106620 6.275937 4.487396 4.812765 5.884372 3.981132 3.338234 4.439542 4.497117 2.978650 2.447919 4.203525 5.316173 3.391083 2.472421 2.285607 0.000000 2.076786 6.258008 5.198963 4.762142 6.081842 2.787828 6.765639 4.263721 6.919572 2.194289 7.207098 5.190262 1.106064 7.431174 2.613420 3.041981 7.585839 5.819751 4.891758 4.805655 6.955907 7.958323 2.564714 3.093238 8.247444 6.669407 5.122118 6.380137 0.000000 2.072842 6.627646 6.265780 5.167366 6.628179 3.530575 7.498034 4.774954 7.655417 2.197612 7.598927 5.909717 1.105457 7.784464 3.835218 3.806595 8.439651 6.673383 5.657864 4.972552 7.913155 8.592979 2.483582 2.521159 8.586844 6.857290 5.183705 6.649758 1.816029 0.000000 9.919293 2.075523 6.381173 7.002693 5.107075 8.201985 2.789687 8.200135 4.269479 8.021447 2.196499 6.072938 8.501141 1.106376 7.591465 9.249594 2.615059 3.029080 8.582206 9.012210 4.895989 4.540025 7.019693 8.765699 2.581895 3.089248 7.010631 5.237895 8.055161 8.578078 0.000000 9.750411 2.072873 6.888677 6.895672 5.201119 8.213330 3.534819 8.166458 4.777585 7.753876 2.198048 6.262292 8.288185 1.105556 7.815722 9.300412 3.830696 3.816410 8.741100 8.808114 5.667449 4.952225 6.666604 8.323621 2.476451 2.524127 6.645163 4.984669 8.046471 8.179062 1.815507 0.000000 0.7443338 0.2571148 0.2040202 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= 168 168 168 168 168 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6400 LenP2D= 20688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.66D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -736.968572029502 -736.937085204133 0.031486825369 -737.184018880941 -0.246933676808 -737.148928577765 0.035090303176 -737.255544993814 -0.106616416049 -737.284925001145 -0.029380007331 -737.285287595414 -0.000362594269 -737.285324394846 -0.000036799432 -737.285325327266 -0.000000932420 -737.285457351291 -0.000132024025 -737.285457506383 -0.000000155092 -737.285457480978 0.000000025405 -737.285457544849 -0.000000063871 -737.285457549657 -0.000000004808 -737.285457549825 -0.000000000168 -737.285457549840 -0.000000000015 -737.285457549836 0.000000000004 -737.285457550 17 7.348620195502e+02 -3.596000873868e+03 1.190744952233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09084203e+00 -7.94262744e-02 -2.33315406e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 9 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.069363135 0.011233819 0.026557989 0.045785476 -0.025519588 0.052448902 -0.000735534 0.011288276 0.049439201 -0.007773798 0.002806477 -0.005890136 0.012846651 0.002839738 -0.008106874 0.001499374 -0.002690519 0.001112723 -0.002142777 -0.002947126 0.000790292 0.003817431 0.000942923 0.002610215 -0.006933322 0.001732227 0.005185575 0.000867884 0.000711651 0.003938048 -0.002011352 0.001156428 0.003627131 -0.001596259 -0.010685948 -0.045677140 -0.052116622 -0.009166334 -0.023868860 -0.034357810 0.017975024 -0.043511422 -0.004210843 -0.000326687 0.005414469 0.006328404 -0.000154096 0.002450763 -0.007694256 0.000846705 0.003668721 0.003039364 -0.000696202 0.003782608 -0.001533713 0.003921439 0.004099300 0.007376149 0.003444080 -0.003770405 0.001039435 0.004063016 0.004329982 -0.007558563 0.003412458 -0.004125352 -0.007513041 -0.001326283 -0.002329091 0.004561585 0.001390026 -0.007437817 -0.005754167 0.001520055 -0.006715469 0.006669897 -0.000656139 -0.003506840 0.001152305 -0.000283259 -0.003399322 -0.000750243 -0.000379234 -0.003401975 -0.008078182 -0.002911389 0.006154549 -0.001291847 -0.007548125 -0.007604546 -0.010234292 0.002334960 0.002210657 -0.002060473 -0.006328372 -0.008475874 0.069363135 0.015935090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -737.307903812931 -737.307948249403 -0.000044436473 -737.307957790891 -0.000009541488 -737.307956944105 0.000000846785 -737.307958244737 -0.000001300632 -737.307958220738 0.000000024000 -737.307958268895 -0.000000048157 -737.307958269613 -0.000000000718 -737.307958269692 -0.000000000080 -737.307958269686 0.000000000006 -737.307958270 10 7.337351434731e+02 -3.552274968384e+03 1.169756480153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.50911 0.29938 0.51174 0.27584 0.49970 0.21937 0.50017 0.22258 0.51414 0.28682 0.51616 0.28437 0.51429 0.29107 0.51603 0.28355 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 F F O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252927 -0.248624 -0.309198 -0.405058 -0.410972 -0.347232 -0.337652 -0.401262 -0.385850 -0.389695 -0.388338 0.309935 -0.214327 -0.213627 0.237074 0.224204 0.192891 0.243072 0.258053 0.205611 0.265344 0.199515 0.205327 0.208051 0.191517 0.212424 0.280924 0.277245 0.199042 0.199465 0.194643 0.200425 0.00000 -1.66789733e+00 9.24228901e-02 -2.04883676e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2394 0.2349 -5.2076 6.7191 -84.3858 -93.6770 -81.1148 2.9172 -0.7098 -3.7508 2.0067 -7.2845 5.2777 2.9172 -0.7098 -3.7508 -198.6556 5.8494 5.4003 14.3582 28.6812 -21.1609 -3.5052 -4.4612 -6.4108 -2.3116 -4900.2001 -1542.7595 -301.1840 246.9415 -142.1409 -137.7106 -9.3582 -83.5114 -39.2733 -989.8837 -772.9462 -293.8748 47.3382 -19.7645 -17.1650 0 -737.3079583 6.062E-9 1.766E-5 1.4919489,-5.4158114,3.9238625,2.1688919,-0.527729,-2.7886252 C01 [X(C9H18F2N2O1)] -1.6678973 0.0924229 -2.0488368 @ -0.000010297 0.000001610 -0.000001242 0.000016511 -0.000008483 0.000008617 0.000001953 -0.000001907 0.000021961 -0.000021899 0.000102122 -0.000009726 0.000011395 0.000079946 0.000003067 0.000005469 0.000007704 -0.000002555 0.000003069 0.000005439 -0.000010823 0.000009093 -0.000026485 0.000015947 -0.000017805 -0.000018939 0.000004935 -0.000000907 0.000006950 -0.000002388 0.000004113 -0.000010813 0.000006415 -0.000002924 -0.000040822 -0.000035586 0.000007490 -0.000001813 0.000009305 -0.000025715 0.000010720 -0.000005898 0.000000390 0.000004466 -0.000004305 -0.000000770 0.000002463 -0.000000597 0.000001552 -0.000002470 0.000000434 -0.000005613 -0.000001682 0.000002606 -0.000003128 -0.000005301 -0.000001746 -0.000007236 0.000004135 -0.000000254 0.000005159 -0.000008057 -0.000003130 0.000006716 -0.000004475 -0.000001546 0.000002840 -0.000006405 -0.000001343 -0.000003441 0.000000933 0.000001299 0.000000585 -0.000000490 -0.000001156 -0.000003138 -0.000002297 -0.000002328 0.000007553 -0.000055044 0.000008583 -0.000001783 -0.000037653 0.000000544 0.000002773 0.000004044 -0.000002472 0.000002952 0.000005885 0.000003136 0.000006147 -0.000000787 -0.000003740 0.000008898 -0.000002494 0.000003985 190.10590639999992 AuxInfo=1/0/N:10,11,6,7,13,14,8,9,12,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:32FFO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6;s7;s3s4s5;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000068332 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18F2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.10590639999992 0 1 AuxInfo=1/0/N:10,11,6,7,13,14,8,9,12,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:32FFO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6;s7;s3s4s5;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11287.inp" -scrdir="/scratch/" chk=000068332-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 000068332 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 19 19 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000277 0.000064 0.111780 0.030583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.159208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.4753859347 176 408 176 56 56 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 32 32 32 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 0 190.10590639999992 AuxInfo=1/0/N:10,11,6,7,13,14,8,9,12,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:32FFO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6;s7;s3s4s5;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.116856 0.000000 6.250743 5.786266 0.000000 5.345317 6.009185 2.337196 0.000000 7.221236 4.699809 2.344793 2.359056 0.000000 3.023034 6.791941 3.373746 2.533322 4.511521 0.000000 8.409951 3.038330 3.734064 4.599710 2.527598 6.106222 0.000000 4.406604 7.053087 2.832964 1.474336 3.734255 1.546150 5.815553 0.000000 8.292750 4.416824 2.847831 3.730939 1.470307 5.627097 1.547803 4.987414 0.000000 2.445502 6.354668 4.401148 3.085578 4.903936 1.542752 6.312986 2.583817 6.086712 0.000000 8.818373 2.444050 4.894266 5.125050 3.132012 6.750159 1.543889 6.462317 2.585314 6.631868 0.000000 6.166972 5.373003 1.271628 1.395797 1.400300 3.287123 3.463693 2.493616 2.497251 3.987608 4.288520 0.000000 1.472755 6.667115 5.441871 4.521491 6.122462 2.560526 7.126092 3.945066 7.146744 1.525874 7.437747 5.230112 0.000000 9.206438 1.470787 5.989528 6.272802 4.507355 7.528219 2.566871 7.504565 3.950717 7.225215 1.527154 5.497617 7.765728 0.000000 3.464244 6.254491 2.834745 2.799850 4.287501 1.106684 5.521586 2.165282 5.172387 2.185613 6.329790 3.063983 2.834142 7.029910 0.000000 2.651878 7.822080 4.147754 3.460453 5.525996 1.107294 7.139850 2.167633 6.616073 2.174726 7.841735 4.232709 2.770894 8.603185 1.781164 0.000000 9.303300 3.490411 4.374225 5.569660 3.453276 7.002222 1.109525 6.728012 2.169027 7.300198 2.179896 4.331948 8.041395 2.838570 6.322914 7.993041 0.000000 7.566220 2.673129 3.404082 4.368702 2.757849 5.445630 1.105429 5.411449 2.173275 5.625047 2.179120 3.293937 6.280616 2.775446 4.756815 6.454434 1.781193 0.000000 5.032077 7.616097 2.564145 2.094787 3.983044 2.170405 6.032229 1.104276 5.056929 3.520198 6.886123 2.642675 4.726704 7.993075 2.464668 2.473358 6.826572 5.664011 0.000000 4.519197 7.820338 3.853111 2.096218 4.432346 2.191357 6.674291 1.106977 5.788217 2.857248 7.170262 3.353073 4.251727 8.242202 3.089140 2.507010 7.629651 6.344765 1.789532 0.000000 8.311182 5.075810 2.368367 3.906444 2.069535 5.556732 2.179438 4.938247 1.103595 6.264157 3.525738 2.529503 7.275562 4.741809 4.983199 6.445234 2.458320 2.510024 4.781601 5.830441 0.000000 9.258216 5.034241 3.733412 4.407973 2.111448 6.537079 2.192942 5.727740 1.108765 6.981356 2.826278 3.295196 8.119587 4.270724 6.171608 7.516111 2.534875 3.096301 5.766098 6.414801 1.790197 0.000000 3.390190 5.340976 4.143566 2.791990 4.198429 2.182413 5.442805 2.860224 5.347535 1.109745 5.618390 3.538514 2.143017 6.179215 2.511090 3.092547 6.466717 4.794563 3.847785 3.260413 5.673216 6.224984 0.000000 2.660017 7.103545 5.103426 3.376440 5.392215 2.190493 7.044845 2.804426 6.703043 1.108919 7.234778 4.533496 2.153995 7.895311 3.105608 2.561047 8.079135 6.464632 3.812698 2.629042 6.952318 7.497467 1.785304 0.000000 9.785321 3.389759 5.516456 5.719628 3.556679 7.591254 2.188086 7.128872 2.863407 7.523286 1.111007 4.870307 8.425223 2.147544 7.224389 8.681063 2.506999 3.098661 7.500753 7.771600 3.837321 2.655448 6.517615 8.046713 0.000000 8.139160 2.639906 4.736266 4.472921 2.787141 6.144473 2.187502 5.832749 2.802881 5.878001 1.108018 3.900930 6.758154 2.148701 5.879403 7.251038 3.099465 2.565778 6.392963 6.433529 3.827216 3.114148 4.830051 6.375138 1.784554 0.000000 5.615968 5.971368 3.246197 1.019827 2.537367 3.131755 4.802225 2.159454 4.004614 3.243192 5.021122 2.105515 4.725810 6.170271 3.563690 4.058050 5.842336 4.684311 2.950239 2.350837 4.421056 4.538554 2.787802 3.294058 5.544904 4.205820 0.000000 7.409164 4.765685 3.250467 2.533837 1.020029 4.847919 2.995183 4.006699 2.156998 4.993846 3.091631 2.106621 6.275938 4.487396 4.812766 5.884372 3.981132 3.338234 4.439542 4.497117 2.978650 2.447920 4.203525 5.316173 3.391083 2.472422 2.285606 0.000000 2.076785 6.258008 5.198964 4.762143 6.081843 2.787829 6.765639 4.263722 6.919572 2.194289 7.207099 5.190262 1.106064 7.431174 2.613420 3.041981 7.585840 5.819751 4.891759 4.805655 6.955907 7.958324 2.564715 3.093238 8.247444 6.669407 5.122118 6.380138 0.000000 2.072842 6.627646 6.265781 5.167367 6.628179 3.530575 7.498034 4.774954 7.655417 2.197613 7.598927 5.909717 1.105457 7.784464 3.835218 3.806595 8.439652 6.673383 5.657864 4.972553 7.913155 8.592979 2.483583 2.521158 8.586844 6.857291 5.183706 6.649758 1.816029 0.000000 9.919292 2.075523 6.381173 7.002693 5.107074 8.201985 2.789686 8.200135 4.269479 8.021447 2.196500 6.072938 8.501141 1.106377 7.591465 9.249594 2.615059 3.029080 8.582206 9.012210 4.895989 4.540025 7.019692 8.765699 2.581896 3.089247 7.010630 5.237895 8.055162 8.578078 0.000000 9.750410 2.072873 6.888677 6.895671 5.201119 8.213330 3.534818 8.166458 4.777584 7.753876 2.198048 6.262291 8.288186 1.105556 7.815722 9.300412 3.830697 3.816409 8.741100 8.808113 5.667450 4.952225 6.666604 8.323620 2.476451 2.524127 6.645163 4.984669 8.046471 8.179061 1.815508 0.000000 C9H18F2N2O 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 0 190.10590639999992 AuxInfo=1/0/N:10,11,6,7,13,14,8,9,12,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,14.1/rA:32FFO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6;s7;s3s4s5;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7443337 0.2571149 0.2040202 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= 7260 NPrTT= 36394 LenC2= 6400 LenP2D= 20688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.66D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -737.006443449768 -736.910512720975 0.095930728794 -737.189979379702 -0.279466658728 -737.204285066858 -0.014305687156 -737.293041905086 -0.088756838228 -737.307365412508 -0.014323507422 -737.308016616076 -0.000651203568 -737.308058818153 -0.000042202077 -737.307937636083 0.000121182070 -737.307937588870 0.000000047213 -737.307937882588 -0.000000293718 -737.307937922092 -0.000000039504 -737.307937944739 -0.000000022647 -737.307937945925 -0.000000001186 -737.307937945973 -0.000000000048 -737.307937945961 0.000000000012 -737.307937946 16 7.337350851207e+02 -3.552274776313e+03 1.169756367312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.79D-15 1.01D-09 XBig12= 1.25D+02 4.79D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.79D-15 1.01D-09 XBig12= 3.47D+01 2.02D+00. 96 vectors produced by pass 2 Test12= 6.79D-15 1.01D-09 XBig12= 7.75D-02 3.08D-02. 96 vectors produced by pass 3 Test12= 6.79D-15 1.01D-09 XBig12= 3.09D-05 5.57D-04. 46 vectors produced by pass 4 Test12= 6.79D-15 1.01D-09 XBig12= 2.09D-09 3.83D-06. 3 vectors produced by pass 5 Test12= 6.79D-15 1.01D-09 XBig12= 9.89D-14 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 433 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.304 -0.712 105.442 -0.013 3.438 100.999 198.255 0.346 147.638 -3.882 10.066 188.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.900S Sun Jun 4 05:29:08 2017 -24.23996 -24.23039 -18.71698 -14.01799 -14.01767 -10.01668 -9.97455 -9.96425 -9.93174 -9.93051 -9.91269 -9.90175 -9.89912 -9.88892 -1.05652 -1.04647 -0.94658 -0.84471 -0.82619 -0.73122 -0.71991 -0.67259 -0.64945 -0.59504 -0.57289 -0.54952 -0.52830 -0.51971 -0.51272 -0.45434 -0.44059 -0.43202 -0.42383 -0.42231 -0.40784 -0.40669 -0.39710 -0.38236 -0.37231 -0.36732 -0.36197 -0.34487 -0.33840 -0.33679 -0.31808 -0.30924 -0.30387 -0.30338 -0.29241 -0.28024 -0.27724 -0.27088 -0.26889 -0.20928 -0.20613 -0.19963 0.01422 0.02725 0.03216 0.04151 0.07169 0.07852 0.08951 0.10213 0.11054 0.11355 0.12155 0.13064 0.13454 0.13687 0.14348 0.14532 0.15213 0.15767 0.15967 0.16823 0.17247 0.18089 0.19306 0.19957 0.20230 0.21787 0.22320 0.22613 0.23258 0.23921 0.26491 0.26932 0.27487 0.28373 0.28832 0.28987 0.30199 0.30553 0.30717 0.31471 0.33872 0.34917 0.35319 0.36631 0.37568 0.38732 0.39066 0.39578 0.40215 0.41192 0.41896 0.43356 0.44228 0.45182 0.47769 0.49924 0.50402 0.51483 0.55541 0.58486 0.62978 0.64073 0.66819 0.71153 0.75018 0.77155 0.79224 0.80590 0.82530 0.82868 0.84281 0.87665 0.88177 0.88662 0.92399 0.94250 0.94648 0.95090 0.96223 0.97294 0.98334 0.99072 1.00508 1.00955 1.01736 1.03592 1.07643 1.08637 1.10321 1.11730 1.12281 1.12902 1.13327 1.15264 1.18441 1.19018 1.22686 1.24338 1.30473 1.35688 1.39005 1.43434 1.50481 1.71269 1.84676 1.85561 22.37326 22.44277 22.44956 22.54449 22.55168 22.61545 22.62156 22.65346 22.66448 31.46752 31.51224 41.57011 52.94482 52.95364 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 F F O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252901 -0.248620 -0.309189 -0.405079 -0.411024 -0.347190 -0.337629 -0.401246 -0.385735 -0.389734 -0.388427 0.309903 -0.214395 -0.213635 0.237075 0.224214 0.192876 0.243064 0.258049 0.205600 0.265320 0.199501 0.205350 0.208061 0.191537 0.212436 0.280935 0.277277 0.199065 0.199470 0.194651 0.200424 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 F F O N N C C C C C C C C C -0.252901 -0.248620 -0.309189 -0.124145 -0.133747 0.114098 0.098311 0.062402 0.079086 0.023677 0.015546 0.309903 0.184140 0.181439 0.00000 -1.75020925e+00 -1.46036627e-01 1.97567082e+00 1.39304315e+02 -7.12006763e-01 1.05441628e+02 -1.34545221e-02 3.43845757e+00 1.00999036e+02 -15.8741 -7.2579 -1.7451 -0.0004 0.0005 0.0007 7.3789 23.0908 35.2351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.0638 19.8960 35.1155 42.5086 52.5993 62.6719 89.6792 113.0682 132.7754 154.4896 181.4418 224.8571 252.4883 255.5314 265.0247 276.3155 343.8179 380.0708 430.2760 482.8858 492.8276 533.7148 543.3020 649.8817 710.5400 754.1197 755.4833 804.3369 827.7385 849.2033 851.3039 888.9118 924.4430 955.6062 974.7728 985.6504 1033.5964 1048.5046 1081.1812 1099.1333 1105.8974 1106.8297 1120.8173 1161.3797 1169.6156 1174.9213 1198.0604 1207.3502 1229.8384 1269.0604 1273.5270 1283.7169 1290.9761 1319.0025 1325.9524 1358.0904 1360.0542 1369.3391 1373.2436 1376.6903 1380.9140 1438.7533 1441.4377 1446.7201 1451.0768 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