Gaussian 09 GINC-KIMIK2080 CBGUSER 000271634 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.2082095999998 0 1 AuxInfo=1/0/N:15,20,14,10,19,21,9,8,18,11,12,16,13,17,2,3,4,6,7,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28SFFFOO1O1C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s5;s8;s8;;s6s9s11;s5s11;s9;s10s14;s7s11;s2s3s4s13;s1s16;s18;s19;s1s20;s10;s10;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3194.inp" -scrdir="/scratch/" chk=000271634.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271634 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 32 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 13 14 14 15 16 18 19 19 20 20 21 18 21 17 17 17 8 13 12 16 9 10 12 14 15 22 23 12 13 16 17 15 24 25 18 19 20 26 21 27 28 1.7317 1.7239 1.339 1.3362 1.3388 1.3702 1.3989 1.2073 1.2086 1.3709 1.4997 1.4578 1.4692 1.5221 1.1091 1.1083 1.5112 1.342 1.5119 1.5169 1.3553 1.0786 1.074 1.4564 1.3736 1.4349 1.0829 1.3696 1.0821 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 5 5 9 8 8 12 8 8 8 15 15 22 12 12 13 6 6 9 5 5 11 9 9 15 10 10 14 7 7 11 2 2 2 3 3 4 1 1 16 18 18 20 19 19 21 1 1 20 1 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 13 9 10 10 12 14 14 15 22 23 22 23 23 13 16 16 9 11 11 11 17 17 15 24 24 14 25 25 11 18 18 3 4 13 4 13 13 16 19 19 20 26 26 21 27 27 20 28 28 92.9346 114.1512 125.5307 122.0077 112.4611 122.4309 107.031 130.5379 100.1788 112.6537 112.898 112.2637 112.4371 106.5377 121.8563 115.9538 122.147 126.5421 122.7423 110.7101 125.2969 105.5645 129.1333 109.2551 121.9664 128.7784 111.0738 120.5 128.4261 120.5208 123.584 115.8825 105.2761 105.1244 113.7678 105.272 114.4043 112.1433 118.1897 110.4676 131.334 112.7721 124.8227 122.4024 113.1604 122.0814 124.7577 110.6607 121.7566 127.5824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 13 13 8 8 5 5 10 10 5 5 5 9 9 9 8 8 14 14 8 8 12 12 8 8 22 22 23 23 13 13 16 16 12 12 16 16 12 12 13 13 5 5 5 11 11 11 9 9 24 24 7 7 11 11 1 1 16 16 18 18 26 26 19 19 27 27 1 1 1 1 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 21 21 8 8 13 13 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 19 20 28 9 10 11 17 12 14 12 14 15 22 23 15 22 23 6 11 6 11 15 24 15 24 14 25 14 25 14 25 6 9 6 9 5 17 5 17 7 18 7 18 2 3 4 2 3 4 10 25 10 25 1 19 1 19 20 26 20 26 21 27 21 27 1 28 1 28 -179.7004 -0.6542 0.534 -179.6751 1.5283 -178.7474 -1.4971 179.282 -0.359 179.7833 179.894 0.0362 -179.7349 60.79 -59.9478 0.0223 -119.4527 119.8095 178.3072 -0.8501 -1.8717 178.9709 -0.0886 179.8297 -179.9306 -0.0123 -0.0791 -179.9673 119.6795 -60.2087 -120.2003 59.9116 -178.3259 0.8692 4.0074 -176.7975 0.3087 179.3411 177.8307 -3.1369 103.4737 -77.7752 -74.1856 104.5655 127.0356 -111.9042 7.8916 -52.1446 68.9156 -171.2886 0.106 179.983 -179.8052 0.0718 4.957 -173.8529 -173.7515 7.4385 0.6051 -178.7851 179.4855 0.0953 -0.2143 -179.9752 179.1929 -0.5681 -0.2828 179.9416 179.4707 -0.3049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 10440 NPrTT= 54417 LenC2= 9089 LenP2D= 29454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.14D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00591 0.00883 0.01088 0.01230 0.01279 0.01467 0.01501 0.01657 0.01732 0.01767 0.01841 0.01929 0.02053 0.02088 0.02119 0.02238 0.02439 0.03835 0.04066 0.04184 0.05549 0.07164 0.08254 0.09222 0.10715 0.11275 0.15241 0.15890 0.15991 0.16000 0.16003 0.18711 0.21872 0.22206 0.22373 0.23836 0.24120 0.24668 0.24927 0.24953 0.25002 0.25012 0.25076 0.25262 0.25598 0.27365 0.29372 0.30110 0.30628 0.31101 0.31325 0.31750 0.32113 0.32694 0.32776 0.33183 0.35124 0.35646 0.35764 0.36158 0.36194 0.36408 0.36750 0.37649 0.39514 0.43358 0.45513 0.47206 0.49679 0.50690 0.51843 0.52662 0.53617 0.56862 0.57701 0.90709 1.00029 RFO step: Lambda=-1.16110459D-07. 1 2 0.00087478 0.00000053 0.00000035 0.00000013 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 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 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 3.42173 3.36797 2.65172 2.66959 2.68077 2.60578 2.66222 2.40151 2.39135 2.61845 2.83822 2.76537 2.78376 2.88391 2.09351 2.09316 2.84780 2.59384 2.88869 2.85572 2.59616 2.06096 2.06241 2.75185 2.64280 2.70650 2.06537 2.63102 2.06363 2.05831 1.56423 2.02774 2.17486 2.15608 1.95223 2.12036 1.87387 2.28895 1.76441 1.95519 1.95934 1.96116 1.96445 1.86158 2.11321 2.01286 2.15247 2.18326 2.12967 1.97026 2.15944 1.88703 2.23671 1.90553 2.15380 2.22384 1.92872 2.14343 2.21103 2.06761 2.16768 2.04668 1.87604 1.86642 1.96280 1.85652 1.95618 1.94004 2.08539 1.94008 2.25770 1.98302 2.14149 2.15865 1.96894 2.16365 2.15059 1.96851 2.07633 2.23835 -3.14035 -0.00321 0.00297 -3.14068 0.01472 -3.13235 0.00626 -3.13828 -0.01050 3.13432 3.13601 -0.00235 -3.13427 1.05728 -1.03685 0.00247 -2.08917 2.09989 3.12868 -0.01243 -0.01700 3.12507 0.00118 3.13887 -3.13675 0.00094 -0.00168 -3.13929 2.08569 -1.05192 -2.09546 1.05012 -3.10941 0.03172 0.13232 -3.00974 -0.03026 3.11490 3.00298 -0.13505 1.60933 -1.48150 -1.42962 1.76274 3.05209 -1.11504 0.95999 -0.09262 2.02344 -2.18472 0.00041 3.13783 -3.13708 0.00034 -0.00407 -3.14030 3.08357 -0.05266 0.00275 -3.13087 3.13933 0.00571 -0.00051 -3.14055 3.13301 -0.00703 -0.00202 -3.14132 3.13803 -0.00127 -0.00001 -0.00001 0.00009 -0.00007 -0.00009 0.00002 -0.00005 -0.00002 -0.00006 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00004 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00006 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00008 0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00032 0.00049 -0.00044 -0.00020 -0.00001 -0.00004 -0.00006 0.00013 0.00002 -0.00004 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00008 -0.00005 -0.00004 -0.00016 0.00003 -0.00009 0.00010 0.00010 0.00001 0.00004 -0.00005 0.00014 0.00004 0.00011 0.00001 0.00012 0.00001 0.00010 -0.00009 -0.00024 -0.00042 0.00011 -0.00012 0.00046 0.00023 -0.00062 -0.00043 -0.00096 -0.00077 -0.00013 -0.00023 -0.00014 0.00007 -0.00003 0.00006 -0.00015 -0.00004 -0.00006 0.00005 0.00022 0.00001 0.00002 -0.00019 -0.00044 -0.00023 -0.00024 -0.00003 0.00011 0.00020 -0.00010 -0.00001 0.00028 0.00001 0.00019 -0.00008 -0.00004 -0.00004 0.00027 -0.00015 -0.00022 0.00004 -0.00017 -0.00003 -0.00009 -0.00001 -0.00002 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00008 0.00000 0.00011 0.00000 0.00000 0.00000 0.00008 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00007 -0.00002 -0.00002 0.00003 -0.00005 -0.00003 0.00008 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00007 -0.00039 0.00042 -0.00007 0.00002 0.00005 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00010 -0.00002 -0.00008 0.00004 -0.00009 -0.00002 -0.00011 0.00002 0.00014 -0.00015 0.00000 0.00016 0.00000 0.00007 -0.00007 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00030 -0.00050 -0.00025 -0.00014 -0.00010 0.00004 -0.00085 0.00010 0.00003 0.00007 -0.00001 0.00002 0.00004 0.00007 0.00006 0.00008 0.00010 0.00014 0.00003 0.00023 0.00013 -0.00006 -0.00005 -0.00014 -0.00013 -0.00010 0.00000 -0.00009 0.00001 -0.00011 -0.00002 -0.00023 -0.00013 0.00013 0.00023 0.00010 0.00117 -0.00034 0.00073 -0.00045 -0.00053 -0.00005 -0.00012 -0.00033 -0.00027 -0.00029 -0.00127 -0.00121 -0.00123 0.00010 0.00000 0.00009 -0.00001 -0.00033 -0.00071 -0.00025 -0.00063 -0.00005 -0.00012 0.00030 0.00023 -0.00033 -0.00003 -0.00026 0.00004 0.00057 0.00030 0.00027 -0.00001 -0.00003 -0.00004 0.00027 -0.00016 -0.00017 0.00005 -0.00017 -0.00004 -0.00013 0.00000 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00003 0.00001 0.00005 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00003 0.00004 -0.00006 -0.00003 0.00009 -0.00001 0.00001 0.00002 -0.00004 0.00007 -0.00004 -0.00005 -0.00044 0.00049 -0.00005 0.00000 0.00004 0.00002 0.00011 -0.00013 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00011 0.00000 -0.00011 0.00001 -0.00007 -0.00010 -0.00006 0.00002 0.00020 -0.00016 -0.00001 0.00017 0.00000 0.00007 -0.00007 -0.00001 -0.00005 0.00006 0.00000 -0.00006 0.00006 0.00031 0.00079 -0.00094 -0.00045 -0.00015 -0.00014 -0.00002 -0.00072 0.00012 -0.00001 0.00012 -0.00001 -0.00002 0.00003 0.00006 -0.00002 0.00003 0.00006 -0.00002 0.00006 0.00013 0.00022 0.00004 -0.00004 -0.00010 -0.00018 0.00004 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00013 -0.00022 -0.00011 -0.00020 0.00021 0.00105 0.00012 0.00097 -0.00108 -0.00096 -0.00102 -0.00089 -0.00046 -0.00050 -0.00044 -0.00120 -0.00124 -0.00118 -0.00005 -0.00004 0.00003 0.00004 -0.00010 -0.00069 -0.00023 -0.00082 -0.00048 -0.00035 0.00006 0.00020 -0.00023 0.00017 -0.00036 0.00003 0.00085 0.00031 0.00046 -0.00008 3.42170 3.36793 2.65199 2.66943 2.68060 2.60583 2.66206 2.40148 2.39122 2.61844 2.83820 2.76542 2.78378 2.88390 2.09351 2.09317 2.84787 2.59388 2.88871 2.85576 2.59616 2.06097 2.06241 2.75194 2.64279 2.70653 2.06537 2.63101 2.06364 2.05831 1.56425 2.02779 2.17486 2.15605 1.95227 2.12030 1.87384 2.28904 1.76440 1.95520 1.95935 1.96112 1.96452 1.86154 2.11316 2.01241 2.15296 2.18321 2.12967 1.97030 2.15947 1.88713 2.23658 1.90554 2.15381 2.22382 1.92873 2.14345 2.21100 2.06772 2.16768 2.04657 1.87605 1.86635 1.96271 1.85646 1.95619 1.94023 2.08523 1.94008 2.25787 1.98301 2.14156 2.15858 1.96893 2.16360 2.15065 1.96850 2.07627 2.23840 -3.14004 -0.00241 0.00203 -3.14113 0.01457 -3.13250 0.00624 -3.13900 -0.01039 3.13431 3.13612 -0.00236 -3.13429 1.05731 -1.03679 0.00245 -2.08914 2.09995 3.12866 -0.01237 -0.01687 3.12529 0.00122 3.13883 -3.13685 0.00075 -0.00164 -3.13926 2.08572 -1.05190 -2.09545 1.05012 -3.10954 0.03150 0.13221 -3.00993 -0.03005 3.11595 3.00311 -0.13408 1.60825 -1.48246 -1.43063 1.76184 3.05164 -1.11554 0.95955 -0.09382 2.02220 -2.18590 0.00036 3.13779 -3.13704 0.00038 -0.00418 -3.14099 3.08334 -0.05348 0.00226 -3.13122 3.13939 0.00591 -0.00074 -3.14038 3.13265 -0.00699 -0.00117 -3.14101 3.13849 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.004243 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.918570e-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 1 1 2 3 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 13 14 14 15 16 18 19 19 20 20 21 18 21 17 17 17 8 13 12 16 9 10 12 14 15 22 23 12 13 16 17 15 24 25 18 19 20 26 21 27 28 1.8107 1.7823 1.4032 1.4127 1.4186 1.3789 1.4088 1.2708 1.2654 1.3856 1.5019 1.4634 1.4731 1.5261 1.1078 1.1077 1.507 1.3726 1.5286 1.5112 1.3738 1.0906 1.0914 1.4562 1.3985 1.4322 1.0929 1.3923 1.092 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 18 8 5 5 9 8 8 12 8 8 8 15 15 22 12 12 13 6 6 9 5 5 11 9 9 15 10 10 14 7 7 11 2 2 2 3 3 4 1 1 16 18 18 20 19 19 21 1 1 20 1 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 13 9 10 10 12 14 14 15 22 23 22 23 23 13 16 16 9 11 11 11 17 17 15 24 24 14 25 25 11 18 18 3 4 13 4 13 13 16 19 19 20 26 26 21 27 27 20 28 28 89.6236 116.1808 124.6103 123.5343 111.8548 121.4879 107.3648 131.147 101.0935 112.0243 112.2616 112.3661 112.5549 106.6607 121.0783 115.3282 123.3272 125.0913 122.021 112.8876 123.727 108.1186 128.1542 109.179 123.4039 127.4166 110.5077 122.8093 126.6826 118.4653 124.1988 117.2661 107.4893 106.9379 112.4604 106.3708 112.0808 111.156 119.484 111.1585 129.3569 113.6185 122.6982 123.6816 112.812 123.968 123.2199 112.7871 118.965 128.2479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 18 18 13 13 8 8 5 5 10 10 5 5 5 9 9 9 8 8 14 14 8 8 12 12 8 8 22 22 23 23 13 13 16 16 12 12 16 16 12 12 13 13 5 5 5 11 11 11 9 9 24 24 7 7 11 11 1 1 16 16 18 18 26 26 19 19 27 1 1 1 1 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 18 18 21 21 8 8 13 13 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 19 20 28 9 10 11 17 12 14 12 14 15 22 23 15 22 23 6 11 6 11 15 24 15 24 14 25 14 25 14 25 6 9 6 9 5 17 5 17 7 18 7 18 2 3 4 2 3 4 10 25 10 25 1 19 1 19 20 26 20 26 21 27 21 27 1 28 1 -179.9287 -0.1837 0.1701 -179.9479 0.8433 -179.4707 0.3587 -179.8102 -0.6019 179.5833 179.6801 -0.1348 -179.5802 60.5778 -59.407 0.1414 -119.7006 120.3146 179.2604 -0.7122 -0.9743 179.0531 0.0678 179.8441 -179.7226 0.0537 -0.0965 -179.8682 119.5012 -60.2705 -120.0608 60.1675 -178.156 1.8176 7.5811 -172.4453 -1.7338 178.4704 172.0582 -7.7376 92.2079 -84.8839 -81.9109 100.9973 174.872 -63.8869 55.0032 -5.3067 115.9344 -125.1754 0.0237 179.7845 -179.7412 0.0196 -0.2333 -179.9258 176.6754 -3.0171 0.1573 -179.3856 179.8703 0.3274 -0.0294 -179.9404 179.5083 -0.4027 -0.1159 -179.9843 179.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.2082095999998 AuxInfo=1/0/N:15,20,14,10,19,21,9,8,18,11,12,16,13,17,2,3,4,6,7,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28SFFFOO1O1C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s5;s8;s8;;s6s9s11;s5s11;s9;s10s14;s7s11;s2s3s4s13;s1s16;s18;s19;s1s20;s10;s10;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.439956 0.000000 5.275422 2.126330 0.000000 6.366709 2.126231 2.126135 0.000000 6.304872 3.349794 3.239602 2.405868 0.000000 4.700266 5.358433 5.488498 5.956023 4.157866 0.000000 2.990391 3.608646 3.199205 4.771815 4.441356 3.574131 0.000000 6.777712 4.535653 4.438182 3.770188 1.370230 3.605919 4.950018 0.000000 6.254236 5.014413 4.991535 4.755344 2.437283 2.383010 4.580976 1.370940 0.000000 8.252998 5.804820 5.650327 4.672913 2.510931 4.769604 6.417764 1.499651 2.387340 0.000000 4.113191 3.074086 3.186802 3.660815 2.434616 2.390567 2.366952 2.739506 2.442722 4.235988 0.000000 4.895446 4.505408 4.580777 4.838529 2.951291 1.207330 3.370004 2.479565 1.457801 3.778163 1.511158 0.000000 4.967038 2.393957 2.400291 2.371565 1.398899 3.591037 3.129601 2.324427 2.744189 3.739756 1.341998 2.495044 0.000000 7.499022 6.441496 6.389777 6.017129 3.618944 3.135158 5.913877 2.284243 1.469166 2.374269 3.884063 2.658515 4.179932 0.000000 8.529255 6.815008 6.701529 5.987600 3.646973 4.408066 6.817797 2.317862 2.304042 1.522090 4.677326 3.728260 4.599425 1.355314 0.000000 2.739102 3.144696 3.344755 4.407334 3.820196 2.847871 1.208584 4.250461 3.825754 5.746118 1.511899 2.563052 2.499199 5.189806 6.114544 0.000000 5.113261 1.338999 1.336242 1.338827 2.323054 4.966655 3.451926 3.598983 4.239836 4.831454 2.582901 3.955126 1.516878 5.646697 5.916666 3.106262 0.000000 1.731714 3.503155 4.391614 5.169088 4.714851 3.269923 2.351391 5.088595 4.569321 6.547878 2.515807 3.271027 3.456330 5.836668 6.824287 1.456386 3.938891 0.000000 2.559106 3.975464 5.271061 5.557984 4.914189 3.395053 3.651845 5.123816 4.562659 6.462209 3.045252 3.445213 3.893233 5.674822 6.639604 2.578783 4.512696 1.373567 0.000000 2.552180 4.917623 6.392829 6.703900 6.289741 4.606269 4.667397 6.523902 5.946852 7.821568 4.455582 4.828048 5.258298 6.971752 7.953600 3.767891 5.688865 2.339122 1.434927 0.000000 1.723903 5.190990 6.495392 7.161965 7.010260 5.252725 4.507755 7.372321 6.800879 8.760423 4.980844 5.537171 5.811654 7.915498 8.944209 3.914270 6.041941 2.505263 2.341068 1.369566 0.000000 8.890833 6.195430 5.699198 4.778044 2.876793 5.482591 6.775460 2.181831 3.151761 1.109125 4.792058 4.470505 4.157126 3.137131 2.196844 6.269420 5.073389 7.232105 7.302738 8.695071 9.548354 0.000000 8.661322 5.924348 6.054765 4.717431 2.874859 5.478912 7.073619 2.184214 3.155799 1.108335 4.805084 4.475798 4.169591 3.141497 2.198388 6.303170 5.085527 6.951265 6.706710 7.991716 9.014527 1.777185 0.000000 7.654637 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6.898546 2.580567 4.293520 1.398510 0.000000 2.652732 4.804288 6.836760 5.777723 6.322867 4.828131 4.761954 6.662262 6.134211 7.991985 4.472013 4.985614 5.229057 7.217312 8.198419 3.785551 5.519278 2.368976 1.432220 0.000000 1.782255 5.086032 7.233123 6.501041 7.119744 5.338067 4.618202 7.521648 6.937680 8.929515 5.028733 5.633763 5.878848 8.067325 9.127290 3.953523 6.046270 2.532324 2.352850 1.392276 0.000000 9.055216 6.447758 5.123476 5.381809 2.897206 5.524508 6.742115 2.175082 3.152409 1.107837 4.826068 4.468392 4.196591 3.146989 2.200673 6.300409 5.145235 7.332311 7.433066 8.828348 9.687108 0.000000 8.901067 6.417718 5.508452 5.001931 2.893575 5.529726 7.104738 2.177875 3.158513 1.107655 4.841602 4.477285 4.201160 3.152258 2.202871 6.366798 5.142610 7.098156 6.863867 8.160552 9.208471 1.777028 0.000000 7.739051 7.297112 7.153349 7.107860 4.631319 3.083666 6.157552 3.342379 2.264609 3.446804 4.476251 3.042450 5.039500 1.090614 2.213057 5.579345 6.542977 6.228207 6.208111 7.373470 8.168806 4.158297 4.165386 0.000000 9.723047 8.158035 7.375785 7.276139 4.696926 5.370835 7.822008 3.392417 3.381744 2.307602 5.814521 4.782385 5.738053 2.206786 1.091378 7.234232 7.035568 8.024448 7.903903 9.166693 10.122638 2.721312 2.723530 2.688478 0.000000 3.712989 3.866548 5.406329 4.226246 4.268901 3.512011 4.173742 4.522292 4.125673 5.797901 2.813254 3.245497 3.408175 5.245957 6.088743 2.919691 4.032372 2.191299 1.092946 2.232037 3.384571 6.664866 5.929225 5.589009 7.069736 0.000000 3.704538 5.585390 7.571259 6.248321 6.875533 5.509806 5.806051 7.162404 6.666543 8.391324 5.255437 5.656804 5.914258 7.645210 8.568004 4.764582 6.202536 3.399563 2.234169 1.092027 2.190177 9.295097 8.438660 7.782464 9.481814 2.648502 0.000000 2.498602 6.013323 8.209375 7.460502 8.200325 6.318545 5.540076 8.607356 8.003512 10.007925 6.110835 6.690463 6.952438 9.098926 10.179005 4.984932 7.048686 3.594120 3.406953 2.236609 1.089212 10.774418 10.270621 9.150429 11.160392 4.396226 2.665475 0.000000 0.4255526 0.2111661 0.1655947 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 54417 LenC2= 9032 LenP2D= 29184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.49D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1459.06368012181 -1458.09084550594 0.972834615866 -1458.99706147986 -0.906215973917 -1459.49142101589 -0.494359536031 -1459.50643771520 -0.015016699307 -1459.54667818271 -0.040240467514 -1459.54912085772 -0.002442675005 -1459.54974848635 -0.000627628629 -1459.54979332962 -0.000044843272 -1459.54980897366 -0.000015644044 -1459.54983455723 -0.000025583565 -1459.54983470097 -0.000000143738 -1459.54983488133 -0.000000180361 -1459.54983506883 -0.000000187504 -1459.54983514816 -0.000000079329 -1459.54983515338 -0.000000005220 -1459.54983515372 -0.000000000341 -1459.54983515377 -0.000000000048 -1459.54983515383 -0.000000000062 -1459.54983515 19 1.455559286257e+03 -7.088673040950e+03 2.348278131364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32921312e+00 5.22330674e-01 -1.90836938e+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 16 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.035361850 -0.014185116 0.043863183 0.061657816 0.013207917 -0.037178364 0.009489171 -0.014192653 0.069725838 -0.044167603 -0.039156995 -0.031239884 -0.004259570 0.008614830 0.002569067 0.032819811 0.080579576 0.022601565 0.017394323 -0.024392501 0.078738317 -0.011038253 -0.011263376 -0.005564214 -0.003617503 0.008043511 0.001490815 0.000699958 0.002181894 0.000747646 0.004112820 0.020782280 0.002244306 -0.028683172 -0.076694034 -0.021358576 -0.006894409 -0.029408402 -0.008270749 0.011403809 0.003811782 0.003786801 -0.009107369 -0.011688138 -0.004834091 -0.015266680 0.016396086 -0.068480404 -0.014577086 0.031693148 0.000980377 -0.017218221 -0.002564117 0.003705869 0.001004218 0.008403035 -0.022009408 -0.021375575 0.004546816 -0.015855622 0.009449424 0.005340974 -0.008445020 0.001309081 0.000336166 -0.000104831 0.000920640 0.000030048 0.000525733 -0.001795078 0.008878121 0.000982190 -0.010634150 0.007447894 -0.001914408 -0.006063317 -0.000055092 -0.001747561 0.002445682 0.003070403 -0.006022424 0.006629383 0.000235942 0.001063849 0.080579576 0.024780572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1459.58733332219 -1459.58735290714 -0.000019584952 -1459.58735175435 0.000001152785 -1459.58735310072 -0.000001346362 -1459.58735315861 -0.000000057891 -1459.58735320586 -0.000000047252 -1459.58735320738 -0.000000001526 -1459.58735320748 -0.000000000100 -1459.58735320752 -0.000000000033 -1459.58735320746 0.000000000060 -1459.58735321 10 1.453846792945e+03 -7.025180453201e+03 2.317700471968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.138738 -24.329237 -24.320982 -24.320818 -18.886282 -18.773415 -18.760086 -10.181652 -10.037615 -10.019598 -10.017354 -10.011838 -9.972799 -9.956751 -9.955511 -9.953670 -9.951792 -9.941433 -9.939995 -9.937069 -9.934875 -7.739854 -5.761599 -5.756745 -5.751798 -1.211720 -1.137141 -1.128862 -1.072946 -0.970658 -0.954949 -0.834692 -0.829286 -0.794410 -0.734888 -0.709500 -0.696257 -0.687999 -0.669013 -0.623644 -0.598239 -0.590490 -0.548726 -0.541421 -0.537508 -0.532472 -0.527545 -0.519738 -0.494775 -0.479632 -0.463491 -0.449267 -0.420203 -0.418182 -0.413007 -0.407899 -0.406660 -0.395927 -0.393779 -0.384490 -0.381413 -0.378596 -0.376301 -0.374789 -0.370290 -0.367679 -0.361602 -0.360947 -0.358268 -0.343023 -0.328937 -0.326675 -0.306707 -0.276181 -0.248978 -0.235945 -0.230206 -0.224423 -0.217522 -0.120955 -0.117029 -0.101818 -0.045496 -0.034704 -0.020585 -0.010461 0.018089 0.027983 0.035605 0.045260 0.058661 0.076004 0.079012 0.094454 0.099454 0.107276 0.111336 0.119420 0.125897 0.130771 0.134393 0.158226 0.160455 0.163563 0.181925 0.197037 0.202844 0.212494 0.212863 0.226620 0.234486 0.239365 0.247785 0.252945 0.266555 0.277067 0.279504 0.281938 0.288412 0.290909 0.299553 0.303833 0.313154 0.321019 0.329491 0.340996 0.344538 0.349912 0.356524 0.362402 0.371090 0.373991 0.376285 0.380648 0.399467 0.404337 0.411339 0.419236 0.428772 0.435294 0.453275 0.459161 0.466392 0.473970 0.477054 0.495331 0.504508 0.506572 0.517162 0.521947 0.546372 0.558795 0.577086 0.583554 0.608680 0.613253 0.623845 0.637780 0.655513 0.665874 0.720266 0.726591 0.736957 0.754614 0.765938 0.774493 0.777836 0.788677 0.804087 0.832535 0.842844 0.855454 0.861907 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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0.77004 0.37120 0.87824 0.82519 0.81886 -0.03367 0.11460 0.17546 1.17433 0.81383 0.75249 0.45880 0.91695 0.89763 0.80799 -0.09584 -0.14852 0.21608 1.17421 0.81421 0.72758 0.65880 0.86004 0.91085 0.93658 0.11053 0.10600 0.22894 1.17438 0.81370 0.74984 0.50018 0.91118 0.90160 0.77833 -0.03074 -0.07518 0.22606 1.17450 0.81377 0.78060 0.31135 0.90101 0.86265 0.74996 0.04999 0.11837 0.16846 1.17434 0.81388 0.76172 0.39580 0.74339 0.93152 0.87842 0.02468 -0.03340 0.19836 1.17442 0.81406 0.75627 0.55775 0.87574 0.95157 0.77392 0.06848 0.16988 0.21259 1.17445 0.81420 0.75535 0.52755 0.94004 0.85800 0.77418 0.14375 0.00239 0.21780 1.17454 0.81370 0.78428 0.36611 0.89315 0.73254 0.86480 0.00630 0.13599 0.06568 1.17483 0.81368 0.80497 0.39958 0.73722 0.85353 0.70390 0.08446 0.11113 0.06769 1.17440 0.81386 0.74405 0.66255 0.82527 0.85563 0.91286 -0.01578 0.26620 -0.03412 1.17441 0.81400 0.75711 0.55484 0.93070 0.77075 0.90153 0.10081 0.18954 0.03394 1.17440 0.81421 0.75865 0.46401 0.87866 0.80033 0.93461 -0.02328 0.22225 0.11177 1.17447 0.81413 0.76227 0.65012 0.95859 0.79636 0.82891 0.20020 0.27833 0.04603 0.49763 0.23262 0.49815 0.23523 0.50951 0.20932 0.51143 0.23534 0.51008 0.23071 0.50993 0.23676 0.50637 0.22033 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 S F F F O O O C C C C C C C C C C C C C C H H H H H H H 0.346225 -0.132619 -0.135120 -0.142605 -0.200328 -0.189648 -0.176076 0.091882 0.206245 -0.527743 0.050648 0.069336 0.111295 -0.354684 -0.207719 0.162887 0.249010 -0.204918 -0.227629 -0.135614 -0.509410 0.269750 0.266625 0.281166 0.253232 0.259215 0.253306 0.273293 0.00000 -1.23714959e+00 3.33996735e-01 -2.01727510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1445 0.8489 -5.1274 6.0745 -89.1108 -138.5611 -129.3316 5.3208 -5.3221 -5.4053 29.8904 -19.5599 -10.3305 5.3208 -5.3221 -5.4053 -105.9599 -23.1691 -35.3076 -30.5702 35.1939 -46.7415 -26.6494 -3.2311 -7.7761 -11.3333 -4506.8747 -2197.7545 -749.0223 -17.3543 -93.2061 -257.2132 6.9938 -141.5059 5.0028 -1188.7547 -1031.5451 -480.7813 -44.8514 -40.4366 -24.9778 0 -1459.5873532 5.687E-9 3.694E-5 22.222772,-14.5423068,-7.6804652,3.9558481,-3.9568695,-4.0187205 C01 [X(C14H7F3O3S1)] -1.2371496 0.3339967 -2.0172751 @ 0.000006379 -0.000062305 -0.000026523 0.000090384 0.000008751 0.000002021 0.000027874 0.000047901 -0.000052373 0.000017037 0.000025347 0.000079822 0.000062900 -0.000004374 0.000013396 -0.000013849 -0.000019362 -0.000009632 0.000007143 0.000019847 -0.000060435 -0.000023469 0.000008733 0.000001866 -0.000009770 0.000004028 0.000008639 0.000013516 -0.000003702 -0.000014067 0.000046807 -0.000050405 -0.000016421 0.000025361 0.000032007 0.000039905 -0.000085119 0.000019782 -0.000038870 -0.000004758 -0.000001748 -0.000016408 -0.000003249 -0.000007822 0.000021599 -0.000017889 0.000006376 0.000116811 -0.000120222 -0.000120827 -0.000038191 -0.000000766 0.000088809 -0.000020407 -0.000003200 -0.000040783 -0.000000086 0.000022092 -0.000016307 -0.000018787 -0.000017366 0.000053301 0.000028146 -0.000000606 -0.000001040 0.000001553 -0.000000361 -0.000009688 0.000002690 -0.000002965 0.000002287 0.000004508 -0.000006484 -0.000002110 0.000004881 0.000000591 0.000008534 -0.000008163 -0.000009134 -0.000001065 -0.000007223 -0.000000876 0.000015831 0.000001752 305.2082095999998 AuxInfo=1/0/N:15,20,14,10,19,21,9,8,18,11,12,16,13,17,2,3,4,6,7,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28SFFFOO1O1C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s5;s8;s8;;s6s9s11;s5s11;s9;s10s14;s7s11;s2s3s4s13;s1s16;s18;s19;s1s20;s10;s10;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000271634 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H7F3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.2082095999998 0 1 AuxInfo=1/0/N:15,20,14,10,19,21,9,8,18,11,12,16,13,17,2,3,4,6,7,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28SFFFOO1O1C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s5;s8;s8;;s6s9s11;s5s11;s9;s10s14;s7s11;s2s3s4s13;s1s16;s18;s19;s1s20;s10;s10;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3987.inp" -scrdir="/scratch/" chk=000271634-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 000271634 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 32 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000191 0.000051 0.038154 0.009771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.461950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.0457977544 232 544 232 79 79 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 28 28 28 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 0 305.2082095999998 AuxInfo=1/0/N:15,20,14,10,19,21,9,8,18,11,12,16,13,17,2,3,4,6,7,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28SFFFOO1O1C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s5;s8;s8;;s6s9s11;s5s11;s9;s10s14;s7s11;s2s3s4s13;s1s16;s18;s19;s1s20;s10;s10;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.279122 0.000000 6.289243 2.270732 0.000000 6.118994 2.267459 2.266672 0.000000 6.511096 3.620813 2.848783 2.751188 0.000000 4.704773 5.224578 5.870717 5.890924 4.205853 0.000000 3.104183 3.118672 4.152632 4.937792 4.501000 3.476337 0.000000 6.966934 4.776477 4.134536 4.050513 1.378920 3.667070 4.960688 0.000000 6.381853 5.119512 4.933397 4.888038 2.447827 2.427891 4.534843 1.385624 0.000000 8.446680 6.140483 5.185127 5.072220 2.538781 4.819484 6.411553 1.501921 2.392722 0.000000 4.230304 2.905462 3.530972 3.578261 2.452765 2.432477 2.404589 2.780957 2.475453 4.278530 0.000000 4.974717 4.409160 4.780181 4.785747 2.935386 1.270826 3.304320 2.485879 1.463371 3.783974 1.506993 0.000000 5.159470 2.423427 2.425770 2.417333 1.408789 3.663802 3.243814 2.366492 2.790314 3.786966 1.372604 2.508113 0.000000 7.602181 6.588538 6.260246 6.199295 3.641449 3.164053 5.831767 2.303993 1.473104 2.384410 3.917998 2.673641 4.231727 0.000000 8.686683 7.082111 6.386840 6.294353 3.680539 4.459562 6.772445 2.338116 2.321027 1.526101 4.728964 3.754246 4.660782 1.373830 0.000000 2.827497 2.729485 4.051042 4.253132 3.864788 2.855613 1.265448 4.302801 3.856566 5.797191 1.528631 2.564906 2.554671 5.213760 6.163461 0.000000 5.317223 1.403231 1.412685 1.418603 2.364843 5.020820 3.642348 3.651638 4.284665 4.901802 2.594333 3.956772 1.511179 5.701296 5.989744 3.151685 0.000000 1.810700 3.216229 5.045854 4.692629 4.791217 3.368136 2.406956 5.209432 4.688910 6.679615 2.548896 3.359261 3.501299 5.966564 6.974952 1.456217 3.916078 0.000000 2.657539 3.778106 5.614682 4.680907 4.926307 3.685312 3.722546 5.264316 4.776576 6.632308 3.056670 3.641425 3.834551 5.948994 6.898546 2.580568 4.293521 1.398510 0.000000 2.652732 4.804289 6.836761 5.777724 6.322868 4.828131 4.761954 6.662263 6.134211 7.991986 4.472014 4.985614 5.229057 7.217313 8.198419 3.785552 5.519279 2.368976 1.432220 0.000000 1.782254 5.086031 7.233123 6.501041 7.119744 5.338066 4.618202 7.521648 6.937679 8.929515 5.028732 5.633763 5.878848 8.067324 9.127289 3.953523 6.046270 2.532323 2.352850 1.392276 0.000000 9.055217 6.447759 5.123477 5.381808 2.897206 5.524509 6.742116 2.175082 3.152409 1.107836 4.826068 4.468392 4.196592 3.146989 2.200673 6.300409 5.145236 7.332311 7.433066 8.828349 9.687108 0.000000 8.901067 6.417718 5.508453 5.001931 2.893575 5.529726 7.104739 2.177874 3.158513 1.107654 4.841602 4.477285 4.201161 3.152258 2.202872 6.366798 5.142610 7.098156 6.863867 8.160553 9.208471 1.777027 0.000000 7.739051 7.297112 7.153349 7.107859 4.631318 3.083666 6.157552 3.342379 2.264608 3.446804 4.476251 3.042450 5.039501 1.090614 2.213056 5.579344 6.542977 6.228207 6.208110 7.373470 8.168806 4.158297 4.165386 0.000000 9.723047 8.158035 7.375786 7.276139 4.696926 5.370835 7.822008 3.392417 3.381744 2.307602 5.814521 4.782384 5.738054 2.206787 1.091378 7.234232 7.035569 8.024448 7.903903 9.166694 10.122638 2.721311 2.723530 2.688478 0.000000 3.712989 3.866548 5.406329 4.226246 4.268902 3.512011 4.173742 4.522292 4.125672 5.797902 2.813254 3.245497 3.408175 5.245957 6.088743 2.919690 4.032372 2.191299 1.092946 2.232037 3.384570 6.664866 5.929226 5.589009 7.069736 0.000000 3.704537 5.585391 7.571260 6.248322 6.875534 5.509806 5.806051 7.162404 6.666543 8.391325 5.255437 5.656805 5.914259 7.645211 8.568004 4.764582 6.202536 3.399563 2.234168 1.092027 2.190177 9.295097 8.438661 7.782464 9.481815 2.648502 0.000000 2.498601 6.013323 8.209375 7.460502 8.200325 6.318545 5.540075 8.607356 8.003512 10.007925 6.110835 6.690463 6.952438 9.098926 10.179005 4.984932 7.048686 3.594120 3.406953 2.236608 1.089212 10.774418 10.270622 9.150430 11.160393 4.396226 2.665475 0.000000 C14H7F3O3S 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 0 305.2082095999998 AuxInfo=1/0/N:15,20,14,10,19,21,9,8,18,11,12,16,13,17,2,3,4,6,7,5,1/E:(15,16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28SFFFOO1O1C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s5;s8;s8;;s6s9s11;s5s11;s9;s10s14;s7s11;s2s3s4s13;s1s16;s18;s19;s1s20;s10;s10;s14;s15;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4255525 0.2111661 0.1655947 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= 10440 NPrTT= 54417 LenC2= 9032 LenP2D= 29184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.49D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1459.07639129839 -1457.47966990842 1.596721389966 -1458.78172206394 -1.302052155517 -1459.38967210687 -0.607950042933 -1459.52311880479 -0.133446697922 -1459.56982271581 -0.046703911013 -1459.58208215757 -0.012259441768 -1459.58661437785 -0.004532220277 -1459.58718273201 -0.000568354160 -1459.58722544525 -0.000042713244 -1459.58724383544 -0.000018390186 -1459.58736529035 -0.000121454912 -1459.58736511624 0.000000174112 -1459.58736558079 -0.000000464545 -1459.58736567809 -0.000000097306 -1459.58736580623 -0.000000128138 -1459.58736581406 -0.000000007825 -1459.58736581438 -0.000000000323 -1459.58736581437 0.000000000011 -1459.58736581443 -0.000000000059 -1459.58736581 20 1.453846723392e+03 -7.025180224565e+03 2.317700337604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603114. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.39D-14 1.15D-09 XBig12= 6.40D+02 1.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.39D-14 1.15D-09 XBig12= 2.10D+02 2.59D+00. 84 vectors produced by pass 2 Test12= 1.39D-14 1.15D-09 XBig12= 1.12D+00 1.25D-01. 84 vectors produced by pass 3 Test12= 1.39D-14 1.15D-09 XBig12= 1.57D-03 3.79D-03. 80 vectors produced by pass 4 Test12= 1.39D-14 1.15D-09 XBig12= 4.28D-07 6.58D-05. 26 vectors produced by pass 5 Test12= 1.39D-14 1.15D-09 XBig12= 6.91D-11 9.32D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.15D-09 XBig12= 1.02D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.68D-15 Solved reduced A of dimension 445 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.948 -8.222 149.157 -5.544 -5.352 137.721 477.333 -81.292 336.735 -33.223 -6.066 348.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2111.600S 2018-03-15T17:21:04.000+01:00 -88.13873 -24.32923 -24.32098 -24.32082 -18.88628 -18.77343 -18.76009 -10.18165 -10.03761 -10.01961 -10.01736 -10.01184 -9.97279 -9.95675 -9.95551 -9.95367 -9.95181 -9.94143 -9.94000 -9.93708 -9.93487 -7.73985 -5.76159 -5.75674 -5.75179 -1.21172 -1.13714 -1.12886 -1.07295 -0.97066 -0.95495 -0.83470 -0.82929 -0.79441 -0.73489 -0.70950 -0.69626 -0.68800 -0.66901 -0.62364 -0.59824 -0.59049 -0.54873 -0.54142 -0.53751 -0.53247 -0.52754 -0.51974 -0.49477 -0.47963 -0.46350 -0.44927 -0.42021 -0.41818 -0.41301 -0.40790 -0.40666 -0.39593 -0.39378 -0.38449 -0.38142 -0.37860 -0.37630 -0.37479 -0.37029 -0.36768 -0.36160 -0.36095 -0.35827 -0.34302 -0.32894 -0.32667 -0.30671 -0.27618 -0.24898 -0.23595 -0.23021 -0.22443 -0.21753 -0.12095 -0.11703 -0.10182 -0.04550 -0.03470 -0.02059 -0.01046 0.01808 0.02799 0.03560 0.04526 0.05866 0.07600 0.07901 0.09446 0.09945 0.10729 0.11134 0.11942 0.12592 0.13076 0.13439 0.15822 0.16044 0.16355 0.18193 0.19704 0.20286 0.21249 0.21284 0.22663 0.23448 0.23937 0.24776 0.25293 0.26662 0.27708 0.27951 0.28195 0.28841 0.29088 0.29955 0.30384 0.31315 0.32096 0.32949 0.34099 0.34447 0.34993 0.35653 0.36240 0.37109 0.37399 0.37629 0.38066 0.39945 0.40431 0.41131 0.41922 0.42877 0.43528 0.45323 0.45915 0.46636 0.47397 0.47704 0.49531 0.50449 0.50655 0.51715 0.52195 0.54637 0.55881 0.57711 0.58349 0.60869 0.61326 0.62385 0.63776 0.65550 0.66586 0.72026 0.72661 0.73695 0.75461 0.76594 0.77450 0.77784 0.78871 0.80409 0.83253 0.84285 0.85545 0.86193 0.88043 0.88267 0.89632 0.91319 0.92415 0.94228 0.94883 0.97038 0.97816 0.99226 1.00831 1.03306 1.05689 1.06703 1.07610 1.08336 1.11071 1.12602 1.13128 1.14575 1.15550 1.16363 1.22194 1.23468 1.24519 1.32708 1.37198 1.40145 1.66927 1.70796 1.74296 1.81043 1.89817 2.21521 5.07289 5.10134 5.21208 7.42092 22.23319 22.37363 22.40389 22.44963 22.46712 22.48882 22.54095 22.54792 22.59899 22.63656 22.66637 22.69437 22.70204 22.71071 41.47361 41.53139 41.56748 52.89340 52.92391 53.05401 191.68224 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 S F F F O O O C C C C C C C C C C C C C C H H H H H H H 0.346136 -0.132638 -0.135114 -0.142613 -0.200255 -0.189622 -0.175984 0.091770 0.206178 -0.527775 0.050987 0.069268 0.111032 -0.354650 -0.207630 0.162792 0.249012 -0.204789 -0.227682 -0.135621 -0.509399 0.269770 0.266637 0.281173 0.253216 0.259213 0.253304 0.273283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F F F O O O C C C C C C C C C C C C C C 0.346136 -0.132638 -0.135114 -0.142613 -0.200255 -0.189622 -0.175984 0.091770 0.206178 0.008632 0.050987 0.069268 0.111032 -0.073477 0.045586 0.162792 0.249012 -0.204789 0.031531 0.117683 -0.236116 0.00000 -1.26559916e+00 -5.49515278e-01 1.95158156e+00 2.54948057e+02 -8.22152615e+00 1.49157057e+02 -5.54392731e+00 -5.35214683e+00 1.37720718e+02 -4.2130 -0.0010 0.0009 0.0012 3.8426 5.1526 20.2062 33.8619 40.7359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1472 33.8271 40.7250 44.2164 74.6152 103.0995 126.9274 139.9483 153.9025 179.0256 201.4391 215.8715 246.7128 268.8970 287.0432 305.0692 323.2957 398.1054 415.2670 433.2378 459.1868 464.6501 498.1151 520.9269 555.0082 559.5644 586.3986 615.4882 625.6496 645.8594 663.1275 687.2165 701.1770 714.8452 728.0615 748.8536 797.9148 815.2119 838.4497 840.2622 854.4980 911.8109 925.0233 930.5845 950.9654 953.6702 993.5784 1011.0208 1030.9338 1057.6971 1071.2939 1093.0307 1098.3708 1116.2668 1145.4938 1216.7503 1219.2474 1238.6048 1270.8947 1301.5282 1321.4436 1343.8475 1397.8201 1422.2991 1451.6240 1523.1836 1527.3689 1556.1231 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