Gaussian 09 GINC-KIMIK2070 CBGUSER 000039940 EM64L-G09RevD.01 7-May-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 273.17450319999983 0 1 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11344.inp" -scrdir="/scratch/" chk=000039940.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 000039940 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 10 14 16 33 16 8 14 7 13 16 22 9 11 9 10 23 12 12 24 25 26 27 28 15 17 18 19 29 20 30 21 31 21 32 1.3393 1.3656 1.3625 1.3594 0.9809 1.2242 1.3739 1.315 1.4936 1.5414 1.5318 1.0988 1.4025 1.4003 1.4022 1.3871 1.0852 1.3895 1.399 1.0881 1.0828 1.0955 1.0957 1.0954 1.4367 1.3978 1.3977 1.3949 1.0871 1.3949 1.0875 1.3949 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 8 7 7 7 13 13 16 6 6 9 5 5 9 7 7 8 2 2 8 7 7 12 10 10 11 6 6 6 26 26 27 2 2 5 14 14 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 14 13 16 22 16 22 22 9 11 11 9 10 10 8 23 23 8 12 12 12 24 24 11 25 25 26 27 28 27 28 28 5 15 15 17 18 18 4 6 6 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 103.5774 111.8518 103.3156 113.8431 112.7094 108.7373 108.3191 107.462 105.2998 119.3129 119.4466 121.2405 131.441 109.6585 118.9005 118.0247 121.8121 120.1632 107.7921 127.4686 124.7393 121.4593 120.3383 118.2024 115.6357 122.3177 122.0467 110.7142 111.6773 111.265 107.9904 107.6373 107.3774 115.6564 115.1193 129.2243 120.2302 120.1857 119.584 122.5227 113.0385 124.4374 120.2121 122.0448 117.7431 120.2103 121.1373 118.6524 119.9949 120.0525 119.9526 119.9995 120.0377 119.9628 120.0027 119.9982 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 33 33 14 14 8 8 13 13 16 16 22 22 7 7 7 16 16 16 22 22 22 7 7 13 13 22 22 6 6 11 11 6 6 9 9 5 5 10 10 5 5 9 9 2 2 8 8 7 7 24 24 2 2 5 5 14 14 18 18 14 14 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 2 2 2 2 3 3 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 14 14 16 16 8 8 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 5 15 4 6 9 10 2 15 9 11 9 11 9 11 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 8 23 8 23 12 24 12 24 7 23 7 23 2 12 2 12 11 25 11 25 10 25 10 25 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 19 -0.0309 179.9888 0.0351 -179.9177 0.1126 179.7003 179.9975 0.0017 -0.0233 179.9215 -61.241 118.7569 62.6402 -117.3619 179.0005 -1.0017 -51.3667 69.0074 -171.021 -177.5902 -57.2161 62.7555 69.1104 -170.5155 -50.5439 179.2497 -1.1718 -53.8689 125.7096 60.8573 -119.5643 179.9958 0.0586 -0.0021 -179.9392 179.9997 -0.0166 -0.0025 179.9813 -179.994 -0.0558 0.0015 179.9397 0.0193 -179.9998 -179.9772 0.0038 179.9692 -0.0135 -0.008 -179.9907 0.0072 179.9899 -179.9769 0.0058 0.0065 -179.9902 -179.9386 0.0647 -179.9896 0.0087 0.0071 -179.9945 -179.9987 -0.0152 0.0045 179.988 -0.0071 -179.9845 179.9945 0.0171 -0.0162 179.9685 179.9999 -0.0154 -179.9013 -0.0046 0.0762 179.9728 179.9129 0.0162 -0.0718 -179.9685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9270 LenP2D= 30092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.45D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00250 0.00287 0.01523 0.01657 0.01962 0.02060 0.02076 0.02087 0.02095 0.02109 0.02123 0.02136 0.02139 0.02148 0.02156 0.02156 0.02156 0.02156 0.02162 0.02183 0.02194 0.02207 0.02312 0.02707 0.04262 0.04753 0.05050 0.05499 0.05533 0.06255 0.13871 0.15036 0.15962 0.15992 0.16000 0.16000 0.16002 0.16007 0.16042 0.16073 0.16302 0.16581 0.17704 0.19994 0.22003 0.22519 0.23210 0.23589 0.24219 0.24812 0.24859 0.25000 0.25014 0.25118 0.26036 0.26766 0.28485 0.28841 0.29505 0.33641 0.33992 0.34217 0.34279 0.34484 0.35056 0.35111 0.35165 0.35280 0.35429 0.35651 0.35720 0.38117 0.40909 0.41342 0.42167 0.42303 0.42639 0.45372 0.45790 0.45932 0.46089 0.46468 0.46745 0.46840 0.47415 0.47695 0.50752 0.51673 0.54555 0.55122 0.66012 0.97666 RFO step: Lambda=-2.41491384D-07. 1 2 0.00124839 0.00000093 0.00000061 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.65929 2.66765 2.72838 2.64846 1.88287 2.36299 2.68025 2.51125 2.90639 2.92964 2.88664 2.08477 2.67712 2.69608 2.66119 2.69276 2.06775 2.64093 2.67453 2.07065 2.06491 2.08528 2.08414 2.08760 2.75551 2.68686 2.68927 2.66193 2.06636 2.65879 2.06738 2.65777 2.06625 2.66019 2.06624 1.80697 1.90724 1.84243 1.95330 1.91162 1.89182 1.91965 1.91590 1.86944 2.10137 2.07699 2.10450 2.28024 1.90482 2.09812 2.05509 2.11974 2.10826 1.88351 2.24551 2.15415 2.13460 2.07457 2.07401 2.01990 2.13630 2.12698 1.91857 1.93113 1.93690 1.89583 1.89511 1.88525 1.98704 2.04492 2.25122 2.11453 2.07729 2.09136 2.13012 1.94324 2.20975 2.09966 2.08615 2.09737 2.10051 2.07410 2.10857 2.06411 2.12406 2.09502 2.06360 2.12421 2.09538 2.06811 2.06795 2.14713 -0.00018 3.13591 -0.00012 -3.14054 0.03395 -3.09470 -3.13977 -0.00046 0.00036 3.14061 -1.14979 1.96462 0.98389 -2.18488 3.01801 -0.15076 -0.97916 1.11475 -3.07585 -3.10824 -1.01433 1.07825 1.12225 -3.06703 -0.97444 1.69773 -1.43019 -2.43180 0.72346 -0.35049 2.80478 3.11078 -0.04501 -0.00321 3.12419 -3.10838 0.03684 0.00599 -3.13197 3.13776 0.01026 -0.00134 -3.12884 0.00040 -3.13604 3.13999 0.00355 -3.13626 0.00166 -0.00095 3.13697 -0.00377 3.14147 3.13420 -0.00375 -0.00747 3.13423 3.13550 -0.00598 -3.14121 -0.00025 0.00027 3.14123 3.14137 -0.00092 -0.00011 3.14078 -0.00001 3.14133 -3.14096 0.00037 -0.00031 3.14075 -3.14118 -0.00013 -3.14129 -0.00044 0.00055 3.14141 3.14145 0.00059 0.00039 -3.14047 -0.00010 -0.00003 0.00019 -0.00008 0.00004 0.00018 0.00005 0.00005 -0.00005 0.00004 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00011 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 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 -0.00028 -0.00015 -0.00005 -0.00010 0.00001 -0.00001 -0.00004 0.00007 -0.00014 0.00015 0.00024 -0.00004 -0.00001 0.00005 0.00004 0.00015 0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00007 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00007 0.00004 0.00007 0.00003 0.00006 0.00004 0.00000 0.00012 0.00007 0.00017 -0.00030 0.00001 -0.00007 -0.00006 0.00003 0.00004 0.00006 -0.00004 -0.00002 -0.00001 -0.00008 0.00009 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00005 0.00011 -0.00012 0.00000 0.00018 -0.00011 -0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00015 0.00014 -0.00028 0.00001 0.00010 -0.00012 0.00003 0.00010 -0.00013 0.00011 -0.00012 0.00002 0.00009 -0.00012 0.00002 0.00009 0.00010 -0.00019 -0.00029 -0.00025 0.00034 0.00025 0.00019 0.00017 0.00008 0.00004 -0.00024 -0.00013 0.00035 0.00106 0.00010 0.00081 0.00015 0.00085 0.00069 0.00090 0.00075 0.00072 0.00094 0.00079 0.00098 0.00120 0.00105 -0.00076 -0.00077 -0.00075 -0.00077 -0.00095 -0.00097 0.00068 0.00044 -0.00004 -0.00028 -0.00041 -0.00052 0.00030 0.00019 -0.00019 0.00005 -0.00015 0.00009 0.00017 0.00013 0.00013 0.00009 0.00011 -0.00008 0.00015 -0.00003 -0.00035 -0.00017 -0.00024 -0.00006 -0.00023 -0.00028 -0.00034 -0.00039 -0.00006 -0.00004 -0.00001 0.00000 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00040 -0.00006 0.00005 0.00015 0.00008 0.00000 -0.00007 -0.00003 -0.00004 0.00006 0.00004 0.00004 -0.00013 0.00010 0.00003 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00006 -0.00010 0.00003 0.00005 -0.00005 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00011 0.00005 0.00021 -0.00042 -0.00014 0.00015 0.00009 0.00010 0.00009 0.00001 -0.00011 -0.00003 0.00001 0.00002 0.00009 -0.00006 -0.00003 0.00004 0.00006 -0.00011 0.00002 -0.00010 0.00008 0.00008 -0.00004 -0.00004 -0.00006 0.00000 -0.00023 0.00010 0.00018 0.00002 -0.00007 0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00007 0.00019 -0.00013 0.00001 -0.00012 0.00012 -0.00001 -0.00009 0.00010 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00037 -0.00024 0.00064 -0.00007 0.00012 0.00050 0.00029 0.00036 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0.00002 0.00003 0.00004 -0.00007 0.00003 -0.00003 0.00000 0.00008 -0.00014 0.00006 0.00004 0.00007 -0.00011 0.00001 -0.00011 0.00010 0.00008 -0.00009 0.00001 0.00005 -0.00012 -0.00023 0.00028 0.00008 -0.00004 -0.00009 0.00005 0.00003 0.00003 0.00003 -0.00006 0.00007 0.00033 -0.00041 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00009 -0.00009 0.00000 0.00008 -0.00012 0.00003 0.00006 0.00009 -0.00015 -0.00065 -0.00048 0.00098 0.00017 0.00031 0.00068 0.00038 0.00040 -0.00087 0.00005 0.00187 0.00221 0.00166 0.00200 0.00151 0.00185 0.00040 0.00071 0.00042 0.00073 0.00103 0.00075 0.00073 0.00103 0.00075 -0.00217 -0.00179 -0.00208 -0.00170 -0.00203 -0.00165 0.00048 0.00031 0.00013 -0.00004 -0.00023 -0.00043 0.00011 -0.00009 -0.00018 -0.00001 -0.00022 -0.00004 0.00019 0.00003 0.00022 0.00006 -0.00001 -0.00012 0.00018 0.00008 -0.00027 -0.00016 -0.00006 0.00004 -0.00079 -0.00069 -0.00174 -0.00163 0.00005 0.00007 -0.00006 -0.00003 -0.00003 -0.00005 0.00007 0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00003 0.00000 2.65898 2.66748 2.72873 2.64830 1.88294 2.36313 2.68028 2.51132 2.90618 2.92976 2.88685 2.08479 2.67716 2.69617 2.66110 2.69300 2.06781 2.64095 2.67449 2.07066 2.06494 2.08527 2.08412 2.08761 2.75542 2.68690 2.68930 2.66190 2.06638 2.65877 2.06739 2.65784 2.06628 2.66025 2.06627 1.80699 1.90717 1.84248 1.95364 1.91127 1.89185 1.91951 1.91600 1.86947 2.10140 2.07704 2.10443 2.28027 1.90479 2.09812 2.05518 2.11960 2.10832 1.88356 2.24558 2.15404 2.13461 2.07446 2.07411 2.01998 2.13621 2.12699 1.91862 1.93101 1.93667 1.89611 1.89518 1.88520 1.98696 2.04498 2.25125 2.11457 2.07732 2.09130 2.13019 1.94357 2.20934 2.09968 2.08613 2.09737 2.10053 2.07411 2.10854 2.06420 2.12396 2.09502 2.06368 2.12409 2.09541 2.06817 2.06804 2.14698 -0.00083 3.13542 0.00086 -3.14036 0.03426 -3.09402 -3.13939 -0.00005 -0.00051 3.14066 -1.14793 1.96683 0.98554 -2.18288 3.01952 -0.14891 -0.97876 1.11546 -3.07542 -3.10752 -1.01330 1.07900 1.12297 -3.06600 -0.97370 1.69555 -1.43198 -2.43389 0.72176 -0.35252 2.80313 3.11126 -0.04469 -0.00307 3.12416 -3.10860 0.03641 0.00610 -3.13207 3.13758 0.01025 -0.00155 -3.12888 0.00059 -3.13601 3.14020 0.00360 -3.13627 0.00154 -0.00076 3.13705 -0.00404 3.14131 3.13413 -0.00370 -0.00827 3.13354 3.13376 -0.00762 -3.14116 -0.00018 0.00021 3.14120 3.14134 -0.00097 -0.00004 3.14083 0.00000 3.14132 -3.14098 0.00034 -0.00034 3.14069 -3.14120 -0.00016 -3.14129 -0.00041 0.00057 3.14145 3.14146 0.00058 0.00041 -3.14047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000029 0.006340 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.328419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 10 14 16 33 16 8 14 7 13 16 22 9 11 9 10 23 12 12 24 25 26 27 28 15 17 18 19 29 20 30 21 31 21 32 1.4072 1.4117 1.4438 1.4015 0.9964 1.2504 1.4183 1.3289 1.538 1.5503 1.5275 1.1032 1.4167 1.4267 1.4082 1.4249 1.0942 1.3975 1.4153 1.0957 1.0927 1.1035 1.1029 1.1047 1.4582 1.4218 1.4231 1.4086 1.0935 1.407 1.094 1.4064 1.0934 1.4077 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 16 8 7 7 7 13 13 16 6 6 9 5 5 9 7 7 8 2 2 8 7 7 12 10 10 11 6 6 6 26 26 27 2 2 5 14 14 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 14 13 16 22 16 22 22 9 11 11 9 10 10 8 23 23 8 12 12 12 24 24 11 25 25 26 27 28 27 28 28 5 15 15 17 18 18 4 6 6 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 103.5317 109.2765 105.5635 111.9159 109.5279 108.3932 109.988 109.7732 107.1111 120.3998 119.0029 120.5788 130.6481 109.1381 120.2137 117.7482 121.4521 120.7946 107.9174 128.6583 123.4235 122.3033 118.8644 118.832 115.7316 122.4012 121.8668 109.9261 110.6456 110.9763 108.6233 108.5816 108.0166 113.8493 117.1656 128.9851 121.1538 119.0201 119.8261 122.0467 111.3394 126.6092 120.3018 119.5278 120.1703 120.3505 118.8372 120.8122 118.2647 121.6995 120.0358 118.2354 121.7082 120.0564 118.494 118.4845 123.0214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 10 10 33 33 14 14 8 8 13 13 16 16 22 22 7 7 7 16 16 16 22 22 22 7 7 13 13 22 22 6 6 11 11 6 6 9 9 5 5 10 10 5 5 9 9 2 2 8 8 7 7 24 24 2 2 5 5 14 14 18 18 14 14 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 2 2 2 2 3 3 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 14 14 16 16 8 8 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 5 15 4 6 9 10 2 15 9 11 9 11 9 11 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 8 23 8 23 12 24 12 24 7 23 7 23 2 12 2 12 11 25 11 25 10 25 10 25 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 -0.01 179.6743 -0.0068 -179.9396 1.945 -177.3132 -179.8955 -0.0262 0.0205 179.9436 -65.8784 112.5645 56.3725 -125.1846 172.9191 -8.638 -56.1016 63.8706 -176.2331 -178.0893 -58.117 61.7793 64.3 -175.7278 -55.8314 97.2726 -81.9441 -139.332 41.4513 -20.0813 160.702 178.2344 -2.5786 -0.1838 179.0032 -178.0968 2.111 0.3432 -179.4489 179.7804 0.5878 -0.0767 -179.2693 0.0227 -179.6819 179.9079 0.2033 -179.6944 0.0951 -0.0543 179.7352 -0.2161 179.9932 179.5761 -0.2146 -0.4282 179.5783 179.6508 -0.3427 -179.978 -0.0143 0.0155 179.9792 179.9874 -0.053 -0.0062 179.9534 -0.0005 179.9847 -179.9639 0.0213 -0.0177 179.9515 -179.9765 -0.0073 -179.9828 -0.0249 0.0317 179.9896 179.9919 0.034 0.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.17450319999983 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.272880 0.000000 13.194329 7.640581 0.000000 11.257250 5.982053 2.266264 0.000000 6.483478 2.266550 6.771162 5.051251 0.000000 11.425377 5.573945 2.413388 2.442533 5.022131 0.000000 10.018245 4.081628 3.725871 2.824907 3.737333 1.493569 0.000000 7.650408 2.224038 5.703390 4.120706 1.373941 3.774979 2.404396 0.000000 8.984218 3.542679 4.360865 3.018181 2.530645 2.499728 1.402457 1.402229 0.000000 7.549583 1.365600 6.340930 4.826111 2.256956 4.225104 2.731627 1.387052 2.402108 0.000000 9.909178 3.671973 4.705572 3.831295 4.139619 2.499607 1.400321 2.787843 2.442306 2.360104 0.000000 8.740027 2.470671 5.986523 4.771447 3.592747 3.798243 2.441930 2.459917 2.857825 1.389509 1.399023 0.000000 11.898964 6.334042 2.835750 3.495947 5.498859 1.541421 2.543224 4.412920 3.111671 5.054041 3.605189 4.794271 0.000000 5.571653 1.362534 7.769913 6.004275 1.314995 5.869487 4.446909 2.109302 3.495424 2.143591 4.448778 3.506622 6.462966 0.000000 4.134933 2.362767 9.151894 7.314036 2.486520 7.299879 5.883495 3.529002 4.892969 3.487946 5.836632 4.783405 7.846534 1.436720 0.000000 11.876138 6.304944 1.359415 1.224154 5.481787 1.531840 2.518692 4.391645 3.096040 5.024386 3.572012 4.759766 2.491348 6.439947 7.823658 0.000000 3.638038 2.719014 10.139611 8.305869 3.713484 8.183084 6.709561 4.511150 5.913002 4.064405 6.390852 5.148728 8.819758 2.457703 1.397819 8.792349 0.000000 3.638074 3.653714 9.670772 7.810718 2.977080 7.998939 6.683553 4.280390 5.506639 4.599250 6.869782 5.961946 8.405783 2.457061 1.397712 8.388278 2.415911 0.000000 2.368025 4.113924 11.464236 9.583110 4.901588 9.548006 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2.178408 3.893692 3.451372 3.380540 1.095740 2.167820 3.775295 5.600258 6.997023 3.871641 7.520542 8.049231 8.926866 9.377354 9.731356 2.301693 4.363208 0.000000 9.186951 2.870504 5.972170 6.601378 4.501522 4.752516 3.484465 3.481593 3.996542 2.187150 2.197731 1.092706 5.677260 4.194473 5.345335 5.750136 5.491949 6.633721 6.851779 7.800013 7.858911 4.687929 5.090651 2.520807 0.000000 11.970670 6.247889 4.498776 4.018648 5.692764 2.187957 2.777254 4.541169 3.479442 4.970948 3.473089 4.572221 1.103481 6.531266 7.906528 3.479815 8.818763 8.529328 10.147413 9.894356 10.596939 2.551084 3.642571 3.588048 5.347661 0.000000 11.561638 6.339165 4.094344 2.738288 5.151864 2.196697 2.849598 4.225376 2.955104 5.122947 4.089257 5.121373 1.102881 6.255817 7.581621 2.760232 8.704476 7.945130 9.972169 9.312139 10.208294 3.102730 2.566581 4.514578 6.098272 1.792012 0.000000 13.144271 7.501842 3.735376 3.189149 6.656448 2.202270 3.519458 5.531819 4.212005 6.161046 4.481102 5.771254 1.104709 7.665070 9.060958 2.795524 10.085389 9.557014 11.412428 10.944613 11.766780 2.513282 4.043309 4.475681 6.598720 1.793028 1.786166 0.000000 4.587724 2.480966 9.357171 9.116203 4.059766 8.194304 6.657549 4.623227 6.018507 3.885352 6.142323 4.808800 8.847227 2.731228 2.179395 8.826478 1.093473 3.449626 2.174433 3.934680 3.414181 8.637012 6.742186 6.972866 4.749566 8.608614 8.696611 9.940039 0.000000 4.593950 4.110036 8.686054 7.454458 2.658328 7.639002 6.407783 4.076116 5.087644 4.763647 6.842121 6.159397 7.946284 2.676943 2.173457 7.786451 3.445111 1.094012 3.934215 2.180209 3.418480 8.527763 5.063225 7.933686 6.843686 8.064900 7.289282 8.958731 4.341913 0.000000 2.641068 4.920719 11.676692 11.246213 5.932226 10.574247 9.049934 6.836260 8.242068 6.329848 8.644829 7.333831 11.148018 4.695110 3.456801 11.106025 2.190536 3.933459 1.093410 3.453523 2.170961 11.093267 8.804619 9.500449 7.267860 10.926420 10.868470 12.248886 2.532775 5.027372 0.000000 2.642508 5.916989 11.154614 9.956029 5.084682 10.158482 8.875821 6.486408 7.597327 6.910220 9.162439 8.288659 10.456128 4.669707 3.457175 10.307627 3.934303 2.189118 3.453464 1.093406 2.172331 11.016638 7.604929 10.233514 8.786013 10.511721 9.787811 11.475788 5.027770 2.542057 4.338644 0.000000 12.963929 7.537874 0.996373 2.397148 6.748231 3.287790 4.078244 5.730842 4.606021 6.306887 4.880865 5.986715 4.395140 7.682146 9.004222 1.969513 9.991725 9.482322 11.275083 10.822610 11.618314 3.392923 4.477940 4.930863 6.760092 5.333183 4.682436 4.407748 9.860878 8.916317 12.093218 11.344779 0.000000 0.9546005 0.1076566 0.1016361 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9222 LenP2D= 29825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -995.570960961069 -995.531290017560 0.039670943509 -995.818026453713 -0.286736436153 -995.635888965950 0.182137487763 -995.905794037936 -0.269905071986 -995.931946391120 -0.026152353184 -995.933961387828 -0.002014996708 -995.934140248099 -0.000178860271 -995.934179860997 -0.000039612898 -995.934182993535 -0.000003132538 -995.934281470645 -0.000098477110 -995.934281473447 -0.000000002801 -995.934281731132 -0.000000257686 -995.934281809457 -0.000000078325 -995.934281823403 -0.000000013946 -995.934281823965 -0.000000000562 -995.934281824050 -0.000000000084 -995.934281824092 -0.000000000043 -995.934281824 18 9.927882270629e+02 -5.351728305778e+03 1.851497498457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12430528e+00 -6.31298503e-01 -3.28185411e-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 32 33 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.048344428 0.005724986 0.001477648 -0.010220265 -0.037703476 0.009242498 0.027210844 -0.004944179 -0.014739328 -0.020711274 0.020023844 0.031409099 -0.012200748 0.025754046 -0.005364799 0.020589753 0.003306984 -0.001057429 0.001750694 0.014408959 -0.001898200 0.040008909 0.013063957 -0.005815232 -0.003903323 0.003095710 -0.001870168 0.024900232 -0.034039230 0.006576903 -0.001486045 -0.013578421 0.003018771 -0.003320616 -0.003035585 0.000416518 0.002845368 -0.000693551 -0.007116632 -0.037604313 0.026371531 -0.003692243 0.006473430 0.002470680 -0.000956105 -0.013217612 -0.019175243 -0.016372735 -0.009556960 -0.012283288 0.003303433 -0.004584215 0.013418515 -0.002830007 -0.007458759 -0.010447804 0.002791103 -0.003734630 0.012785660 -0.002753315 0.041707644 -0.005336376 -0.001130434 0.004194966 -0.005141753 -0.000185213 0.001553313 0.005314807 -0.000221937 0.005230180 -0.002147660 0.000545779 -0.002207696 -0.006338917 0.001592131 -0.003171245 -0.003695037 -0.003032074 -0.003827619 0.004401789 -0.001038500 0.004917854 0.000777882 0.001195879 0.005315531 -0.001865375 0.000124611 0.005737490 0.001066430 -0.000514666 -0.004614603 -0.003985397 0.001184119 -0.003566171 0.004946630 -0.000893984 0.001294313 0.007478881 0.008604509 0.048344428 0.013595490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.958315455710 -995.958399930927 -0.000084475217 -995.958399271166 0.000000659761 -995.958500909639 -0.000101638474 -995.958500308824 0.000000600815 -995.958501237366 -0.000000928542 -995.958501243694 -0.000000006328 -995.958501292300 -0.000000048606 -995.958501293309 -0.000000001009 -995.958501293586 -0.000000000277 -995.958501293593 -0.000000000006 -995.958501293589 0.000000000004 -995.958501294 12 9.913134492294e+02 -5.298767780876e+03 1.825861378068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.283997 -18.842720 -18.818812 -18.774793 -14.017947 -10.044449 -10.008576 -10.005291 -9.977989 -9.952425 -9.945764 -9.938426 -9.935486 -9.934301 -9.932477 -9.932236 -9.931658 -9.930659 -9.925675 -9.920860 -9.899286 -1.112714 -1.038954 -1.024295 -0.944329 -0.866483 -0.811513 -0.797588 -0.749254 -0.722586 -0.706439 -0.690767 -0.672344 -0.620814 -0.605638 -0.589483 -0.567522 -0.564520 -0.540761 -0.530588 -0.499812 -0.479572 -0.473928 -0.458187 -0.451936 -0.440147 -0.428978 -0.420507 -0.418384 -0.410869 -0.403648 -0.402078 -0.401524 -0.396618 -0.385829 -0.361748 -0.360616 -0.356920 -0.352164 -0.347434 -0.341185 -0.329806 -0.320308 -0.318043 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13099 0.86132 1.02642 0.91662 1.10223 1.42026 1.39312 0.34668 0.49416 0.50595 1.13243 0.85919 0.95740 0.90922 1.03869 1.13299 1.23559 0.23004 0.31427 0.45624 1.13239 0.85934 0.95717 0.88448 1.21249 1.17902 1.04876 0.45789 0.40264 0.27311 1.13254 0.85915 0.97666 0.85496 1.06769 1.06684 1.24049 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0.229776 0.245696 0.225444 0.268570 0.278769 0.260066 0.261685 0.377319 0.00000 8.17161034e-01 -9.82385964e-01 1.44620050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0770 -2.4970 0.3676 3.2686 -118.1826 -115.8384 -118.8708 -3.4801 1.6772 0.8993 -0.5520 1.7922 -1.2402 -3.4801 1.6772 0.8993 143.5827 -36.3043 25.8379 -50.2017 -33.6649 19.8829 16.6923 10.4204 13.5912 28.3822 -11583.4511 -1095.5338 -436.0755 204.2654 246.9114 -167.4704 4.1319 186.4603 59.3010 -1923.4092 -1790.9412 -259.0467 88.9562 83.2178 70.2953 0 -995.9585013 4.135E-9 6.321E-5 -0.4104222,1.3324938,-0.9220716,-2.5873898,1.2469338,0.6685803 C01 [X(C16H12F1N1O3)] 0.817161 -0.982386 0.14462 @ 0.000102083 -0.000017691 -0.000009911 0.000107991 -0.000174358 -0.000018893 -0.000032111 0.000012931 -0.000075234 -0.000052743 0.000165804 -0.000065368 0.000000821 0.000033092 -0.000072533 -0.000068945 -0.000024644 -0.000018591 0.000083064 0.000092910 -0.000015097 0.000122552 0.000098289 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AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000039940 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.17450319999983 0 1 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6993.inp" -scrdir="/scratch/" chk=000039940-Freq.chk nprocshared=4 mem=7GB #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 000039940 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000063 0.088672 0.023292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.746094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.6345132571 234 552 234 74 74 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.17450319999983 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461441 0.000000 12.682156 6.968747 0.000000 11.833821 6.762267 2.321122 0.000000 6.562404 2.324233 6.346366 5.425406 0.000000 11.640396 5.713744 2.419857 2.484992 5.125117 0.000000 10.203433 4.176676 3.285608 3.235765 3.791937 1.537996 0.000000 7.803941 2.293674 5.196755 4.570452 1.418325 3.839774 2.418222 0.000000 9.116305 3.626069 4.039544 3.255167 2.568455 2.564664 1.416672 1.408238 0.000000 7.756589 1.411659 5.666179 5.558968 2.316743 4.321881 2.784983 1.424947 2.456261 0.000000 10.137032 3.745083 4.019585 4.547183 4.194022 2.555134 1.426704 2.798188 2.469591 2.381929 0.000000 8.993323 2.531915 5.216287 5.602719 3.654562 3.877419 2.489317 2.485427 2.903838 1.397521 1.415300 0.000000 12.066410 6.420470 3.647437 2.965766 5.598537 1.550299 2.559054 4.463544 3.186541 5.099317 3.590248 4.797377 0.000000 5.657252 1.443795 7.234041 6.595022 1.328897 6.018747 4.552025 2.188385 3.572693 2.243013 4.556380 3.619732 6.578940 0.000000 4.199294 2.476515 8.615460 7.898100 2.516008 7.465024 6.008561 3.626129 4.981697 3.616698 5.977132 4.937226 7.974851 1.458151 0.000000 11.968940 6.392410 1.401507 1.250438 5.472377 1.527546 2.503887 4.366129 3.043880 5.077167 3.634471 4.835969 2.521073 6.495332 7.886183 0.000000 3.697551 2.853718 9.556521 9.074185 3.773679 8.410335 6.896000 4.647780 6.052442 4.233092 6.596495 5.362962 8.987716 2.508570 1.421828 8.934260 0.000000 3.696617 3.778723 9.197587 8.176007 2.992044 8.115953 6.767958 4.355563 5.554769 4.721457 6.983140 6.102591 8.504281 2.482889 1.423099 8.375481 2.461617 0.000000 2.418011 4.262310 10.885137 10.320707 4.966419 9.777220 8.274146 5.976311 7.368057 5.638549 8.004856 6.766524 10.314771 3.795497 2.454979 10.253087 1.408633 2.840425 0.000000 2.418992 4.931747 10.568441 9.535334 4.397932 9.522537 8.165856 5.749651 6.961723 6.014412 8.326541 7.368092 9.892951 3.777538 2.455242 9.766231 2.841264 1.406971 2.473371 0.000000 1.407237 5.087768 11.308609 10.492196 5.179357 10.238995 8.797208 6.400771 7.722973 6.360588 8.738800 7.616802 10.685937 4.250037 2.792057 10.590634 2.416326 2.415629 1.406432 1.407714 0.000000 12.347498 6.175754 2.410408 3.296328 5.938864 1.103213 2.157145 4.574254 3.450107 4.764797 2.591387 4.005925 2.185795 6.691282 8.149244 2.131230 8.973184 8.921042 10.367033 10.320285 10.940523 0.000000 9.390356 4.474551 4.072074 2.671656 2.895565 2.794130 2.195887 2.181327 1.094206 3.453446 3.469199 3.997962 3.124724 4.118120 5.411348 2.886209 6.624736 5.721491 7.858693 7.108825 8.031991 3.842765 0.000000 11.120378 4.673366 3.996430 4.962540 5.288649 2.729055 2.178408 3.893693 3.451372 3.380540 1.095741 2.167821 3.775294 5.600259 6.997023 3.871641 7.520542 8.049232 8.926867 9.377354 9.731357 2.301693 4.363209 0.000000 9.186951 2.870503 5.972170 6.601377 4.501522 4.752516 3.484465 3.481592 3.996542 2.187150 2.197732 1.092706 5.677260 4.194473 5.345335 5.750135 5.491949 6.633721 6.851779 7.800012 7.858911 4.687929 5.090651 2.520808 0.000000 11.970670 6.247889 4.498776 4.018649 5.692765 2.187957 2.777254 4.541169 3.479442 4.970949 3.473089 4.572221 1.103481 6.531267 7.906528 3.479816 8.818764 8.529328 10.147413 9.894356 10.596939 2.551084 3.642572 3.588048 5.347662 0.000000 11.561637 6.339165 4.094343 2.738288 5.151864 2.196697 2.849598 4.225375 2.955104 5.122946 4.089256 5.121372 1.102881 6.255816 7.581621 2.760232 8.704476 7.945130 9.972169 9.312139 10.208293 3.102730 2.566581 4.514579 6.098272 1.792012 0.000000 13.144271 7.501842 3.735375 3.189148 6.656448 2.202269 3.519458 5.531818 4.212005 6.161045 4.481101 5.771253 1.104710 7.665070 9.060958 2.795523 10.085389 9.557014 11.412428 10.944614 11.766780 2.513282 4.043309 4.475681 6.598719 1.793028 1.786167 0.000000 4.587724 2.480966 9.357171 9.116203 4.059766 8.194304 6.657548 4.623227 6.018507 3.885352 6.142323 4.808800 8.847227 2.731228 2.179394 8.826478 1.093472 3.449626 2.174433 3.934679 3.414180 8.637012 6.742185 6.972866 4.749566 8.608615 8.696611 9.940039 0.000000 4.593950 4.110036 8.686054 7.454457 2.658328 7.639002 6.407783 4.076117 5.087644 4.763648 6.842121 6.159396 7.946284 2.676943 2.173457 7.786451 3.445111 1.094012 3.934214 2.180209 3.418480 8.527763 5.063225 7.933687 6.843686 8.064901 7.289281 8.958730 4.341913 0.000000 2.641067 4.920719 11.676692 11.246213 5.932226 10.574247 9.049933 6.836261 8.242068 6.329849 8.644829 7.333832 11.148018 4.695110 3.456802 11.106025 2.190536 3.933459 1.093410 3.453522 2.170960 11.093268 8.804619 9.500450 7.267860 10.926420 10.868470 12.248886 2.532775 5.027372 0.000000 2.642507 5.916989 11.154614 9.956029 5.084682 10.158481 8.875821 6.486408 7.597327 6.910220 9.162440 8.288659 10.456128 4.669707 3.457175 10.307627 3.934302 2.189118 3.453463 1.093406 2.172331 11.016638 7.604929 10.233515 8.786013 10.511722 9.787811 11.475788 5.027769 2.542057 4.338643 0.000000 12.963929 7.537874 0.996374 2.397148 6.748231 3.287791 4.078245 5.730842 4.606021 6.306887 4.880865 5.986715 4.395140 7.682146 9.004222 1.969513 9.991726 9.482322 11.275083 10.822610 11.618314 3.392923 4.477940 4.930864 6.760092 5.333184 4.682436 4.407748 9.860878 8.916317 12.093218 11.344779 0.000000 C16H12FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.17450319999983 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9546008 0.1076566 0.1016361 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9222 LenP2D= 29825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -995.620133910655 -995.564618464461 0.055515446194 -995.835159684713 -0.270541220252 -995.738685157082 0.096474527631 -995.935242801538 -0.196557644455 -995.956493384762 -0.021250583225 -995.958160921906 -0.001667537143 -995.958367561237 -0.000206639331 -995.958428816618 -0.000061255382 -995.958432435964 -0.000003619346 -995.958468672297 -0.000036236333 -995.958468293317 0.000000378979 -995.958468938813 -0.000000645496 -995.958468970667 -0.000000031854 -995.958468990640 -0.000000019973 -995.958468992597 -0.000000001957 -995.958468992757 -0.000000000160 -995.958468992741 0.000000000016 -995.958468993 18 9.913135882521e+02 -5.298768076657e+03 1.825861506155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500076. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 9.09D+02 2.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.21D+02 3.16D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.21D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.95D-04 2.58D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.83D-07 3.24D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.62D-11 3.81D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.64D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.191 14.402 179.564 5.187 -10.535 99.819 611.778 26.364 411.083 11.701 -42.507 155.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2369.100S Sun May 7 14:22:10 2017 -24.28400 -18.84272 -18.81881 -18.77479 -14.01794 -10.04445 -10.00857 -10.00529 -9.97799 -9.95242 -9.94576 -9.93842 -9.93548 -9.93430 -9.93247 -9.93224 -9.93166 -9.93066 -9.92568 -9.92086 -9.89929 -1.11271 -1.03895 -1.02429 -0.94433 -0.86648 -0.81151 -0.79759 -0.74925 -0.72259 -0.70644 -0.69077 -0.67234 -0.62082 -0.60564 -0.58948 -0.56752 -0.56452 -0.54076 -0.53059 -0.49981 -0.47957 -0.47393 -0.45819 -0.45193 -0.44015 -0.42897 -0.42051 -0.41838 -0.41087 -0.40365 -0.40208 -0.40152 -0.39662 -0.38583 -0.36175 -0.36062 -0.35692 -0.35216 -0.34743 -0.34118 -0.32981 -0.32031 -0.31804 -0.31552 -0.31324 -0.30470 -0.28361 -0.25652 -0.25338 -0.24794 -0.24179 -0.22739 -0.21283 -0.09763 -0.06503 -0.06175 -0.04730 -0.03234 0.00421 0.03183 0.03876 0.05660 0.08116 0.08807 0.09109 0.09645 0.10353 0.11076 0.11343 0.12354 0.13348 0.13590 0.14054 0.14466 0.15461 0.15934 0.16443 0.16599 0.16850 0.17271 0.18352 0.19629 0.21304 0.22315 0.22443 0.23394 0.24065 0.24229 0.24516 0.25014 0.26216 0.27388 0.28522 0.28696 0.29163 0.30157 0.30617 0.31414 0.31524 0.32158 0.32447 0.33652 0.33696 0.34134 0.34555 0.35323 0.35596 0.36175 0.36954 0.37689 0.37852 0.38376 0.38742 0.39338 0.39895 0.40468 0.40808 0.40928 0.41794 0.42495 0.43102 0.44563 0.45190 0.46089 0.47135 0.48057 0.48447 0.48876 0.50294 0.51740 0.52191 0.54114 0.55457 0.57235 0.58977 0.60028 0.60523 0.61571 0.62917 0.63913 0.64151 0.64951 0.65872 0.67275 0.68655 0.70016 0.72602 0.74319 0.76215 0.76806 0.79847 0.80181 0.80750 0.82981 0.85359 0.87641 0.88510 0.88686 0.89881 0.91095 0.93027 0.94306 0.94951 0.96012 0.96968 0.97373 0.98799 1.00680 1.03066 1.03858 1.05547 1.06019 1.09406 1.10254 1.11781 1.12612 1.13444 1.17791 1.18205 1.19316 1.21117 1.23835 1.31033 1.34295 1.36923 1.43995 1.44882 1.49714 1.60988 1.69892 1.77851 1.91901 22.24997 22.36008 22.43148 22.45631 22.52802 22.54537 22.55528 22.56738 22.58544 22.62968 22.65888 22.66300 22.67250 22.70301 22.75261 22.77271 31.54692 41.44558 41.52230 41.53232 52.97911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.197745 -0.266099 -0.407294 -0.234337 -0.056971 -0.348780 0.549212 0.031707 -0.496544 0.232100 -0.438927 -0.359560 -0.694015 0.071396 0.327462 0.179797 -0.322532 -0.343077 -0.367421 -0.365012 0.323345 0.249662 0.290658 0.240384 0.255272 0.229780 0.245691 0.225446 0.268567 0.278768 0.260064 0.261684 0.377317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O O O N C C C C C C C C C C C C C C C C -0.197745 -0.266099 -0.029977 -0.234337 -0.056971 -0.099118 0.549212 0.031707 -0.205886 0.232100 -0.198543 -0.104287 0.006903 0.071396 0.327462 0.179797 -0.053965 -0.064309 -0.107357 -0.103328 0.323345 0.00000 8.07854364e-01 9.95933301e-01 -9.62611794e-02 3.53190808e+02 1.44017452e+01 1.79563613e+02 5.18667784e+00 -1.05354632e+01 9.98190140e+01 -10.4433 -4.8833 -2.6883 0.0002 0.0003 0.0006 25.3781 30.6142 42.9593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1319 30.6065 42.9258 54.5279 61.7114 81.2129 122.7130 152.2354 197.1153 217.2741 228.0841 255.1181 261.3735 273.9463 338.5324 349.0744 388.7384 397.5837 412.4233 413.7483 438.9076 509.1671 512.0208 527.0763 569.9143 603.8270 622.4134 625.6794 627.6288 641.8019 679.7391 707.0166 734.2452 754.6154 766.2739 789.0280 806.4986 816.1130 824.4053 828.3340 847.1836 848.5836 913.5901 925.5275 948.4079 966.1905 976.3070 978.3212 1001.6429 1008.7536 1034.9626 1065.0749 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