Gaussian 09 GINC-KIMIK2069 CBGUSER 000232792 EM64L-G09RevD.01 15-Dec-2017 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 253.14180319999986 0 1 AuxInfo=1/0/N:16,14,15,17,18,7,9,13,12,19,8,10,11,1,6,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,19.1/rA:33FOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s3s9;s2s4s8;s10;s5s6;s12;s12;s13;s14;s15;s1s17s18;s7;s7;s8;s9;s9;s6;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3419.inp" -scrdir="/scratch/" chk=000232792.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 000232792 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 11 33 10 11 13 8 13 25 8 9 20 21 11 22 10 23 24 12 14 15 16 17 26 18 27 28 29 30 19 31 19 32 1.3331 1.3653 0.9981 1.2136 1.2081 1.2216 1.479 1.3999 1.0202 1.5424 1.5294 1.1167 1.1073 1.5306 1.1323 1.5188 1.1113 1.114 1.492 1.4066 1.4033 1.4988 1.395 1.0944 1.3961 1.1005 1.104 1.0995 1.0986 1.399 1.0888 1.3981 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 13 8 8 8 9 9 20 6 6 6 7 7 11 7 7 7 10 10 23 3 3 9 2 2 4 10 10 14 5 5 6 12 12 17 12 12 18 13 13 13 28 28 29 14 14 19 15 15 19 1 1 17 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 13 25 25 9 20 21 20 21 21 7 11 22 11 22 22 10 23 24 23 24 24 9 12 12 4 8 8 14 15 15 6 16 16 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 17 18 18 113.1408 121.0675 116.5878 122.2223 111.2467 109.8649 110.4514 109.0884 110.2979 105.7359 112.5683 106.7479 109.1812 109.3009 109.5769 109.3937 111.7425 110.1528 110.6206 107.5747 111.5583 104.9245 121.1768 121.3544 117.4209 121.3085 109.669 129.0225 117.9544 121.8742 120.1459 120.5201 124.3914 115.0885 120.5468 119.2834 120.169 120.3742 120.278 119.3439 109.9413 112.5627 112.6046 106.7763 106.9042 107.7283 117.7016 120.9179 121.3786 117.9221 120.605 121.4721 118.311 118.3942 123.2946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 13 13 13 25 25 25 8 8 25 25 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 6 6 7 7 22 22 7 7 23 23 24 24 3 3 9 9 10 10 15 15 10 10 14 14 5 5 5 6 6 6 12 12 26 26 12 12 27 27 14 14 31 31 15 15 32 32 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 11 11 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 8 7 11 22 7 11 22 5 16 5 16 6 11 22 6 11 22 6 11 22 10 23 24 10 23 24 10 23 24 2 4 2 4 2 4 3 12 3 12 3 12 14 15 14 15 17 26 17 26 18 27 18 27 28 29 30 28 29 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 17 -1.6121 178.3954 94.235 -145.8403 -27.687 -81.8302 38.0946 156.2478 -1.7054 178.2833 174.1349 -5.8764 -82.551 159.0119 39.1465 156.5481 38.1111 -81.7543 40.2848 -78.1522 161.9824 -88.8012 151.6848 36.1401 32.5544 -86.9596 157.4957 148.2748 28.7608 -86.7839 144.5888 -35.403 -93.4031 86.6051 26.575 -153.4168 -36.436 146.0472 84.5875 -92.9294 -160.8546 21.6285 -29.3127 148.8513 148.1994 -33.6366 179.6817 0.0115 1.4847 -178.1855 -179.1463 0.1299 -1.0218 178.2545 2.7936 121.6909 -116.292 -177.1946 -58.2974 63.7198 -0.9331 179.5543 178.7342 -0.7784 0.042 179.7399 -179.241 0.4569 -179.9345 -0.0673 -0.4243 179.4429 -179.6208 0.5121 0.6841 -179.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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= 10153 NPrTT= 52444 LenC2= 8856 LenP2D= 28690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.17D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00294 0.00419 0.00506 0.00681 0.00866 0.01086 0.01193 0.01733 0.01756 0.02044 0.02075 0.02083 0.02112 0.02120 0.02124 0.02129 0.02134 0.02459 0.03339 0.03610 0.03886 0.04032 0.04490 0.04837 0.05080 0.05253 0.06324 0.06430 0.07244 0.07542 0.08232 0.09465 0.12190 0.13179 0.14914 0.15578 0.15927 0.15993 0.16001 0.16003 0.16026 0.16109 0.16296 0.17120 0.18408 0.21141 0.21994 0.22118 0.22461 0.23392 0.24350 0.24928 0.24945 0.24996 0.25046 0.25154 0.25534 0.27736 0.28542 0.29566 0.30139 0.30617 0.31491 0.31852 0.32227 0.32475 0.32616 0.32905 0.33208 0.33290 0.33739 0.33822 0.33864 0.34314 0.34876 0.34957 0.35523 0.40966 0.41901 0.44169 0.44641 0.45419 0.45656 0.45996 0.46868 0.47970 0.50414 0.51426 0.59522 0.85039 0.96707 1.00156 RFO step: Lambda=-3.09394330D-07. 1 2 3 0.00195148 0.00000189 0.00000000 0.00000141 0.00000037 0.00000037 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 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 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 2.66036 2.61942 1.88144 2.39761 2.36964 2.40363 2.78239 2.61185 1.93868 2.95703 2.92213 2.08912 2.08912 2.88770 2.09020 2.90745 2.09820 2.07834 2.83256 2.69129 2.68916 2.88454 2.65763 2.06849 2.66687 2.06846 2.07742 2.08838 2.08892 2.66151 2.06675 2.65538 2.06666 1.92429 2.16453 2.01145 2.09239 1.96468 1.90682 1.88318 1.88657 1.93228 1.88894 1.98469 1.86279 1.89962 1.91346 1.89860 1.90323 1.96543 1.89737 1.94718 1.83059 1.95414 1.86143 2.08543 2.10164 2.09372 2.14965 1.94979 2.18342 2.05561 2.14144 2.08571 2.13646 2.14201 2.00467 2.10992 2.06563 2.10764 2.09751 2.10840 2.07558 1.89936 1.94345 1.93533 1.90259 1.89855 1.88383 2.05706 2.13034 2.09578 2.06721 2.11986 2.09606 2.06518 2.06937 2.14861 -0.01528 3.09990 1.63730 -2.53380 -0.48205 -1.68929 0.42280 2.47455 -0.11094 3.04097 -3.05945 0.09246 -1.34350 2.85619 0.77641 2.84369 0.76021 -1.31958 0.79380 -1.28969 2.91371 -1.53736 2.72514 0.67727 0.57028 -1.45040 2.78491 2.63642 0.61574 -1.43213 2.88514 -0.28348 -1.24115 1.87341 0.83578 -2.33284 -0.67095 2.54464 1.38945 -1.67815 -2.88187 0.33372 -0.37218 2.73795 2.69472 -0.47833 3.13781 -0.00359 0.02664 -3.11477 -3.12200 -0.04372 -0.01238 3.06590 0.06460 2.16222 -2.02302 -3.08735 -0.98973 1.10822 -0.01795 3.12626 3.12345 -0.01553 -0.00964 3.12105 -3.08910 0.04159 -3.13916 -0.00504 -0.00013 3.13399 -3.13027 0.01881 0.02207 -3.11204 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00005 0.00007 0.00003 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00006 0.00000 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00012 0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00005 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00006 -0.00001 0.00004 0.00014 -0.00006 -0.00002 0.00001 0.00003 0.00000 0.00007 0.00001 0.00001 0.00005 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00014 -0.00008 -0.00006 0.00004 -0.00003 -0.00006 -0.00003 0.00010 -0.00005 0.00007 0.00003 0.00004 0.00002 0.00004 -0.00017 0.00004 -0.00001 0.00001 -0.00006 0.00006 0.00008 -0.00007 -0.00006 0.00000 0.00004 0.00007 0.00001 -0.00008 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-0.00005 0.00003 0.00000 -0.00003 -0.00034 -0.00009 -0.00139 -0.00127 -0.00142 -0.00173 -0.00161 -0.00176 0.00005 -0.00070 0.00042 -0.00033 0.00019 0.00020 0.00008 0.00036 0.00037 0.00025 0.00011 0.00012 0.00000 -0.00025 -0.00014 -0.00013 -0.00010 0.00001 0.00002 -0.00020 -0.00009 -0.00009 0.00168 0.00194 0.00168 0.00194 0.00189 0.00215 -0.00096 -0.00128 -0.00105 -0.00138 -0.00095 -0.00127 -0.00125 -0.00129 -0.00092 -0.00096 0.00014 0.00006 0.00018 0.00010 -0.00014 -0.00038 -0.00018 -0.00041 0.00392 0.00418 0.00425 0.00467 0.00493 0.00500 -0.00004 -0.00005 0.00005 0.00004 0.00003 -0.00002 0.00027 0.00022 0.00011 -0.00011 0.00012 -0.00011 -0.00011 0.00012 -0.00006 0.00017 2.66042 2.61947 1.88144 2.39772 2.36969 2.40373 2.78244 2.61180 1.93863 2.95685 2.92222 2.08914 2.08911 2.88763 2.09013 2.90754 2.09823 2.07826 2.83254 2.69130 2.68917 2.88462 2.65771 2.06848 2.66697 2.06843 2.07736 2.08835 2.08893 2.66155 2.06672 2.65537 2.06665 1.92407 2.16471 2.01123 2.09238 1.96468 1.90709 1.88317 1.88628 1.93221 1.88903 1.98465 1.86271 1.89949 1.91362 1.89872 1.90319 1.96546 1.89732 1.94707 1.83052 1.95427 1.86150 2.08534 2.10156 2.09391 2.14971 1.94960 2.18355 2.05565 2.14146 2.08565 2.13655 2.14191 2.00468 2.10997 2.06555 2.10767 2.09754 2.10833 2.07560 1.89924 1.94372 1.93504 1.90274 1.89849 1.88390 2.05706 2.13036 2.09576 2.06722 2.11990 2.09601 2.06520 2.06938 2.14858 -0.01562 3.09981 1.63590 -2.53507 -0.48347 -1.69102 0.42120 2.47279 -0.11089 3.04027 -3.05903 0.09213 -1.34331 2.85640 0.77649 2.84406 0.76058 -1.31932 0.79391 -1.28957 2.91371 -1.53761 2.72500 0.67714 0.57018 -1.45040 2.78493 2.63622 0.61565 -1.43222 2.88683 -0.28153 -1.23947 1.87535 0.83767 -2.33069 -0.67191 2.54335 1.38840 -1.67952 -2.88282 0.33245 -0.37343 2.73666 2.69380 -0.47929 3.13795 -0.00353 0.02682 -3.11467 -3.12214 -0.04409 -0.01256 3.06548 0.06852 2.16640 -2.01877 -3.08268 -0.98480 1.11322 -0.01799 3.12621 3.12350 -0.01549 -0.00960 3.12103 -3.08883 0.04181 -3.13906 -0.00515 -0.00002 3.13389 -3.13038 0.01893 0.02202 -3.11187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000026 0.007929 0.001951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.718382e-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 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 11 33 10 11 13 8 13 25 8 9 20 21 11 22 10 23 24 12 14 15 16 17 26 18 27 28 29 30 19 31 19 32 1.4078 1.3861 0.9956 1.2688 1.254 1.2719 1.4724 1.3821 1.0259 1.5648 1.5463 1.1055 1.1055 1.5281 1.1061 1.5386 1.1103 1.0998 1.4989 1.4242 1.423 1.5264 1.4064 1.0946 1.4112 1.0946 1.0993 1.1051 1.1054 1.4084 1.0937 1.4052 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 8 8 13 8 8 8 9 9 20 6 6 6 7 7 11 7 7 7 10 10 23 3 3 9 2 2 4 10 10 14 5 5 6 12 12 17 12 12 18 13 13 13 28 28 29 14 14 19 15 15 19 1 1 17 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 13 25 25 9 20 21 20 21 21 7 11 22 11 22 22 10 23 24 23 24 24 9 12 12 4 8 8 14 15 15 6 16 16 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 17 18 18 110.2537 124.0187 115.2473 119.885 112.5676 109.2527 107.8981 108.0923 110.7116 108.2282 113.7145 106.73 108.8402 109.6334 108.7819 109.0469 112.6111 108.7112 111.5653 104.8849 111.964 106.6519 119.4863 120.4152 119.9613 123.1656 111.7146 125.1007 117.7778 122.6956 119.5024 122.4102 122.728 114.859 120.8896 118.3518 120.7586 120.1782 120.8022 118.9222 108.8253 111.3517 110.8863 109.0106 108.7788 107.9357 117.8609 122.0594 120.0796 118.4425 121.4592 120.0954 118.3259 118.5664 123.1064 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 33 33 13 13 13 25 25 25 8 8 25 25 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 6 6 7 7 22 22 7 7 23 23 24 24 3 3 9 9 10 10 15 15 10 10 14 14 5 5 5 6 6 6 12 12 26 26 12 12 27 27 14 14 31 31 15 15 32 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 11 11 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 8 7 11 22 7 11 22 5 16 5 16 6 11 22 6 11 22 6 11 22 10 23 24 10 23 24 10 23 24 2 4 2 4 2 4 3 12 3 12 3 12 14 15 14 15 17 26 17 26 18 27 18 27 28 29 30 28 29 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 -0.8753 177.6111 93.8102 -145.1758 -27.6195 -96.7893 24.2247 141.781 -6.3562 174.2348 -175.2933 5.2977 -76.9771 163.6478 44.4851 162.9317 43.5567 -75.6061 45.4813 -73.8938 166.9435 -88.0845 156.1392 38.8048 32.6744 -83.1019 159.5637 151.0556 35.2792 -82.0552 165.3066 -16.242 -71.1129 107.3385 47.8866 -133.662 -38.4427 145.797 79.6096 -96.1507 -165.119 19.1207 -21.3246 156.8731 154.3959 -27.4065 179.7834 -0.2057 1.5261 -178.4631 -178.8774 -2.5049 -0.7096 175.6629 3.7013 123.886 -115.9106 -176.8919 -56.7071 63.4963 -1.0283 179.1215 178.9606 -0.8896 -0.5521 178.8233 -176.9924 2.383 -179.8609 -0.2888 -0.0075 179.5646 -179.3512 1.0777 1.2646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 253.14180319999986 AuxInfo=1/0/N:16,14,15,17,18,7,9,13,12,19,8,10,11,1,6,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,19.1/rA:33FOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s3s9;s2s4s8;s10;s5s6;s12;s12;s13;s14;s15;s1s17s18;s7;s7;s8;s9;s9;s6;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.967293 0.000000 6.277917 4.219933 0.000000 10.313297 2.244497 5.475287 0.000000 6.466270 4.769283 4.980326 4.921402 0.000000 8.377305 3.530576 4.984314 2.846780 2.277934 0.000000 7.771845 3.200603 2.843722 3.268678 3.532988 2.513457 0.000000 7.910414 2.369259 3.719062 2.476036 2.791969 1.478981 1.542429 0.000000 6.457279 4.327044 2.385031 4.719712 3.226621 3.238911 1.529373 2.535303 0.000000 5.584853 4.433951 1.213648 5.467971 3.980900 4.346657 2.523261 3.316585 1.518849 0.000000 9.162982 1.365280 4.447470 1.208118 4.139198 2.415511 2.506474 1.530584 3.838859 4.412604 0.000000 4.093589 5.451694 2.362918 6.635251 4.047473 5.118247 3.818351 4.300909 2.572967 1.491997 5.517637 0.000000 7.666443 4.584678 5.466524 4.197606 1.221606 1.399899 3.394346 2.506787 3.532463 4.580898 3.671112 4.962688 0.000000 3.603231 6.439533 2.848982 7.814041 5.416559 6.499083 4.997435 5.586970 3.786328 2.484415 6.680994 1.406645 6.364949 0.000000 3.606091 5.778971 3.579609 6.816276 3.216072 4.838814 4.253212 4.363570 3.026859 2.531083 5.718023 1.403271 4.319074 2.435246 0.000000 8.668221 5.809113 6.912689 5.004653 2.409822 2.446542 4.669285 3.836359 4.833824 5.994819 4.772875 6.311800 1.498830 7.703103 5.538530 0.000000 2.345984 7.554008 4.225486 8.980255 6.029035 7.454669 6.233644 6.674569 4.953652 3.777718 7.823094 2.432939 7.106849 1.394977 2.820559 8.352089 0.000000 2.346152 6.988878 4.752570 8.115064 4.139509 6.044284 5.647849 5.676480 4.395173 3.808030 7.006630 2.428912 5.329683 2.815748 1.396129 6.386577 2.461547 0.000000 1.333143 7.758323 4.970728 9.075492 5.463777 7.223233 6.465364 6.673218 5.157764 4.251779 7.926683 2.760463 6.631621 2.391177 2.394101 7.744300 1.399031 1.398052 0.000000 8.090388 2.913594 2.380352 3.353680 4.488563 3.434772 1.116715 2.190144 2.168658 2.575281 2.587766 4.025526 4.415194 4.992928 4.746865 5.720728 6.321550 6.126189 6.762474 0.000000 8.608833 3.878818 3.728215 3.289005 4.029868 2.648508 1.107334 2.190629 2.177187 3.419477 2.911739 4.701254 3.619228 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4.401654 2.630098 1.498924 5.666650 0.000000 7.816344 4.769689 5.512622 4.012193 1.271948 1.382129 3.442146 2.520952 3.573169 4.581732 3.663114 4.979754 0.000000 3.692676 6.555977 2.843270 7.997354 5.403904 6.512686 5.061423 5.659947 3.871011 2.502955 6.794535 1.424171 6.386114 0.000000 3.701638 6.176547 3.675475 7.000524 3.235894 4.907745 4.367332 4.546735 3.097406 2.564419 5.951206 1.423042 4.376315 2.459554 0.000000 8.836872 5.979490 7.001468 4.730433 2.459114 2.452362 4.755460 3.857401 4.921431 6.038747 4.738827 6.365023 1.526432 7.771569 5.604217 0.000000 2.418083 7.760688 4.239466 9.156722 6.032687 7.491288 6.320705 6.778027 5.057243 3.809060 7.966474 2.462237 7.152809 1.406356 2.847327 8.440121 0.000000 2.418317 7.435620 4.838569 8.291947 4.184893 6.136747 5.777112 5.871677 4.491405 3.848761 7.252344 2.456774 5.420171 2.833918 1.411247 6.485320 2.473869 0.000000 1.407802 8.113178 5.027000 9.251324 5.492430 7.294461 6.581602 6.830152 5.267325 4.293697 8.129974 2.795876 6.707737 2.410967 2.419723 7.846190 1.408413 1.405167 0.000000 8.236621 2.625691 2.408054 3.648211 4.537099 3.457505 1.105517 2.193529 2.162187 2.600984 2.636416 4.060342 4.434239 5.011245 4.834815 5.782975 6.358700 6.219549 6.833815 0.000000 8.811375 3.596345 3.791803 3.415345 4.127195 2.677467 1.105513 2.175782 2.196007 3.471605 2.860909 4.774198 3.677199 5.955873 5.182732 4.737953 7.209422 6.584140 7.439139 1.791346 0.000000 7.330497 2.591314 3.519241 3.231013 2.584272 2.107878 2.187813 1.106087 2.706280 3.049198 2.159101 3.808960 2.656635 5.016586 3.892156 4.118604 6.040847 5.133363 6.053215 2.620261 3.075761 0.000000 6.998508 5.094867 2.817409 5.550727 4.144068 4.026859 2.173821 3.498359 1.110319 2.116038 4.692555 3.123059 4.355398 4.172684 3.684430 5.545209 5.352320 4.984554 5.650097 2.643585 2.379045 3.778863 0.000000 6.308475 4.819182 3.326432 5.057471 2.393684 2.900149 2.202475 2.709009 1.099809 2.200574 4.199174 2.739649 2.819028 4.123707 2.657992 4.094342 5.095679 3.998030 5.005305 3.070306 2.702951 2.734565 1.772636 0.000000 9.544853 3.831660 5.813386 2.268562 3.237116 1.025904 3.110592 2.123422 4.052378 5.233915 2.459198 6.117307 2.091832 7.483582 5.924223 2.585001 8.497141 7.152277 8.317300 3.938127 2.941859 2.936506 4.702416 3.789064 0.000000 4.591846 6.485940 2.510090 8.115250 6.143429 6.939225 5.158940 5.917455 4.132575 2.667346 6.892902 2.169562 7.009776 1.094599 3.441217 8.449096 2.179575 3.928101 3.415324 4.884750 6.032943 5.354072 4.321467 4.636977 7.855880 0.000000 4.578736 5.809938 4.018583 6.306918 2.178706 4.005610 3.930204 3.898920 2.812313 2.812048 5.366337 2.195089 3.333192 3.457316 1.094581 4.514450 3.940705 2.164220 3.408821 4.603409 4.658186 3.331943 3.517244 2.060111 5.011529 4.350577 0.000000 8.443565 6.816906 7.475483 5.744188 2.569920 3.365067 5.512363 4.657794 5.421367 6.413476 5.655354 6.490116 2.149757 7.852387 5.522259 1.099322 8.348367 6.190747 7.588270 6.548014 5.590374 4.721982 6.038492 4.463082 3.647238 8.638375 4.437737 0.000000 9.649535 5.943409 7.597479 4.453140 3.205992 2.741213 5.254142 4.131131 5.667642 6.741339 4.684295 7.144740 2.186242 8.539044 6.437766 1.105120 9.234771 7.320311 8.664493 6.198668 5.225581 4.414437 6.358478 4.949094 2.573423 9.176759 5.365426 1.794792 0.000000 9.376267 6.386139 7.273616 4.955955 3.159127 2.782290 4.837705 4.213795 5.017201 6.314022 5.075018 6.749967 2.180605 8.168805 6.070029 1.105408 8.896845 7.008270 8.354482 5.904980 4.578042 4.691584 5.441800 4.230699 2.706722 8.800087 4.998669 1.792433 1.787626 0.000000 2.640835 8.564759 4.923826 10.092265 7.118740 8.537599 7.247970 7.756969 6.016957 4.694594 8.879202 3.464942 8.235926 2.192442 3.940611 9.532147 1.093675 3.453902 2.173431 7.183617 8.137165 7.012144 6.240767 6.135783 9.537015 2.546758 5.033790 9.434242 10.318127 9.987808 0.000000 2.642827 8.034018 5.809840 8.675414 4.185643 6.360410 6.401096 6.323518 5.170944 4.749997 7.724036 3.457457 5.438381 3.927001 2.190569 6.297024 3.454351 1.093629 2.170640 6.963737 7.147495 5.593727 5.686244 4.489634 7.346892 5.021193 2.511798 5.827129 7.127565 6.860935 4.339374 0.000000 10.371177 0.995613 5.052538 2.419604 5.972310 4.361589 3.890662 3.287874 5.233779 5.444316 1.966753 6.617937 5.551294 7.471737 7.166938 6.641534 8.681136 8.413213 9.068197 3.418514 4.296969 3.537612 5.970328 5.774637 4.365363 7.336847 6.796034 7.525603 6.476497 7.022254 9.448742 9.004105 0.000000 0.5949834 0.1850565 0.1523507 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= 211 211 212 212 212 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 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= 10153 NPrTT= 52444 LenC2= 8811 LenP2D= 28440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.65D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -957.713145635966 -957.628608942802 0.084536693163 -958.003215451397 -0.374606508595 -958.022027082722 -0.018811631324 -958.120616119825 -0.098589037103 -958.125470861075 -0.004854741250 -958.126420709165 -0.000949848090 -958.126495789272 -0.000075080107 -958.126512209395 -0.000016420122 -958.126536384899 -0.000024175504 -958.126536450139 -0.000000065240 -958.126536600379 -0.000000150240 -958.126536704426 -0.000000104047 -958.126536724806 -0.000000020380 -958.126536725869 -0.000000001062 -958.126536725992 -0.000000000124 -958.126536726019 -0.000000000027 -958.126536725993 0.000000000026 -958.126536726 18 9.547105040577e+02 -5.057745344892e+03 1.738200254845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06426886e+00 -9.34218490e-01 4.86939163e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053624620 -0.014597786 -0.021019748 -0.011355473 0.020889796 -0.019020077 0.023332028 0.073778644 -0.002935035 0.060504832 -0.023460007 0.026457045 -0.063907996 0.010735043 -0.022655619 -0.010481989 -0.000987638 -0.001261470 0.006176811 0.011964979 0.009313607 0.002500493 -0.005707458 -0.009078324 -0.000598469 -0.016777056 0.005265611 -0.024726311 -0.063687464 0.002066469 -0.051523913 0.008986982 -0.017122357 0.005721727 0.005106477 0.004162985 0.062315719 0.002761971 0.019280628 -0.000618741 0.010863775 0.001854506 0.010757562 -0.014078153 0.001983208 -0.001224875 -0.019849624 -0.001229410 0.000053668 0.005285638 0.001513781 0.001425067 -0.003235598 -0.001774309 0.033558330 0.007962669 0.012860422 -0.003364549 -0.004894039 -0.000550903 0.002040765 -0.002279171 -0.003456257 0.013831498 -0.002772177 0.011653692 -0.000761444 0.003250584 -0.001153615 0.002279541 0.008572976 0.002993389 0.003145098 -0.002117241 -0.001106681 0.001139937 -0.000014655 0.000360340 -0.004043219 0.002243668 -0.001765974 -0.000457854 0.003155426 0.000147778 0.004030237 0.001743547 -0.001445089 0.002028652 0.001729866 0.004524151 -0.004288170 0.000131163 -0.000925233 -0.002985565 -0.001704949 -0.001768866 -0.000878776 -0.003000185 0.003831357 0.073778644 0.019020722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.148382151782 -958.148463304773 -0.000081152991 -958.148461640849 0.000001663924 -958.148507033287 -0.000045392438 -958.148506833837 0.000000199450 -958.148507280172 -0.000000446335 -958.148507375292 -0.000000095120 -958.148507389373 -0.000000014081 -958.148507390316 -0.000000000943 -958.148507390433 -0.000000000117 -958.148507390458 -0.000000000025 -958.148507390448 0.000000000010 -958.148507390 12 9.537162123453e+02 -5.016957458712e+03 1.718408381942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 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 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0.89699 0.95123 0.75114 0.04956 0.17426 0.20864 1.17441 0.81390 0.75621 0.58804 0.92451 0.93115 0.74674 0.13537 0.09061 0.19314 1.17418 0.81431 0.72463 0.72322 0.94122 0.87045 0.92969 0.24091 0.15871 0.20930 1.17434 0.81413 0.74971 0.55110 0.92988 0.90632 0.79773 0.13042 0.08565 0.22870 1.17434 0.81412 0.75035 0.54548 0.89799 0.93259 0.80269 0.07412 0.15807 0.23945 1.17458 0.81395 0.78602 0.32672 0.71391 0.95487 0.80226 0.02107 -0.09390 0.17015 0.50532 0.22148 0.51235 0.27305 0.50403 0.20700 0.50488 0.25174 0.51135 0.21635 0.48523 0.17518 0.50994 0.21421 0.50578 0.18479 0.50515 0.23160 0.50513 0.25615 0.50462 0.25487 0.50924 0.23146 0.50886 0.22955 0.47037 0.13868 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.199956 -0.388369 -0.221928 -0.243699 -0.305708 -0.377385 -0.403115 -0.112078 -0.534383 0.101028 0.138714 0.320962 0.254185 -0.332370 -0.354071 -0.786626 -0.367979 -0.389213 0.330364 0.273201 0.214598 0.288972 0.243379 0.272299 0.339585 0.275846 0.309424 0.263249 0.238723 0.240514 0.259300 0.261589 0.390949 0.00000 1.39039146e+00 -6.70414849e-01 5.43141648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5340 -1.7040 1.3805 4.1592 -113.0146 -104.8246 -108.1362 -3.5721 -3.5771 -4.3421 -4.3561 3.8339 0.5222 -3.5721 -3.5771 -4.3421 70.4877 -80.0184 -27.5393 25.0546 36.9530 -8.4941 23.1424 -10.0000 -18.4056 -16.1908 -6662.6884 -1958.9558 -448.8110 491.4074 -295.1584 328.2288 -95.6888 -128.6832 -55.5089 -1020.6818 -1066.5251 -418.8015 -86.8195 -57.0201 160.1472 0 -958.1485074 3.779E-9 3.622E-5 -3.2386615,2.8503818,0.3882798,-2.6557959,-2.6595037,-3.228254 C01 [X(C13H14F1N1O4)] 1.3903915 -0.6704148 0.5431416 @ 0.000001423 -0.000002849 -0.000011071 -0.000031336 0.000017763 0.000004619 -0.000006585 0.000019278 0.000017356 -0.000032900 -0.000007922 0.000007354 -0.000017867 0.000011530 -0.000011994 -0.000015422 -0.000029829 -0.000072932 0.000022806 0.000007317 -0.000002138 0.000048355 0.000004637 -0.000093394 0.000028568 0.000015082 0.000025588 -0.000010588 0.000001491 -0.000078135 0.000063421 -0.000020686 0.000028791 0.000024124 0.000028391 0.000049480 -0.000085382 0.000010815 0.000196642 0.000033605 0.000007757 -0.000016328 0.000012648 -0.000020218 0.000005315 0.000064874 0.000022886 -0.000097033 -0.000053578 0.000027643 -0.000005057 -0.000034361 -0.000061348 -0.000027644 -0.000022156 -0.000025090 0.000007601 -0.000030933 0.000009502 0.000002012 -0.000014472 -0.000004641 0.000007405 0.000020911 -0.000031353 0.000040147 -0.000002958 -0.000026828 0.000030798 0.000037712 0.000008921 0.000022850 0.000011539 0.000034475 -0.000027453 0.000014708 -0.000000227 0.000002872 -0.000008278 0.000033935 -0.000039166 0.000001820 0.000006282 -0.000014590 0.000018471 -0.000024454 0.000039396 -0.000037680 -0.000008483 0.000012909 0.000011050 -0.000009512 -0.000004578 -0.000003493 0.000010054 0.000000883 -0.000008047 -0.000004317 -0.000000506 253.14180319999986 AuxInfo=1/0/N:16,14,15,17,18,7,9,13,12,19,8,10,11,1,6,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,19.1/rA:33FOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s3s9;s2s4s8;s10;s5s6;s12;s12;s13;s14;s15;s1s17s18;s7;s7;s8;s9;s9;s6;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000232792 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.14180319999986 0 1 AuxInfo=1/0/N:16,14,15,17,18,7,9,13,12,19,8,10,11,1,6,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,19.1/rA:33FOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s3s9;s2s4s8;s10;s5s6;s12;s12;s13;s14;s15;s1s17s18;s7;s7;s8;s9;s9;s6;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4175.inp" -scrdir="/scratch/" chk=000232792-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 000232792 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000175 0.000046 0.099440 0.027090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.6843287952 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 253.14180319999986 AuxInfo=1/0/N:16,14,15,17,18,7,9,13,12,19,8,10,11,1,6,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,19.1/rA:33FOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s3s9;s2s4s8;s10;s5s6;s12;s12;s13;s14;s15;s1s17s18;s7;s7;s8;s9;s9;s6;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.426782 0.000000 6.403756 4.207415 0.000000 10.546440 2.322836 5.785816 0.000000 6.564228 5.086346 5.028295 4.870585 0.000000 8.523637 3.637958 5.033054 2.721752 2.326505 0.000000 7.965557 3.031478 2.896915 3.438908 3.621753 2.543557 0.000000 8.144120 2.413269 3.807355 2.472085 2.894105 1.472376 1.564794 0.000000 6.643863 4.296276 2.428699 4.860463 3.284589 3.248590 1.546326 2.587842 0.000000 5.701359 4.496036 1.268758 5.685746 3.972287 4.350388 2.566651 3.386261 1.538559 0.000000 9.442743 1.386139 4.595167 1.253962 4.241144 2.407976 2.527956 1.528107 3.897736 4.534201 0.000000 4.203662 5.649371 2.404603 6.819028 4.035423 5.136450 3.885140 4.401654 2.630099 1.498925 5.666650 0.000000 7.816344 4.769689 5.512622 4.012193 1.271949 1.382128 3.442146 2.520951 3.573169 4.581732 3.663114 4.979754 0.000000 3.692676 6.555977 2.843270 7.997355 5.403904 6.512687 5.061423 5.659947 3.871011 2.502956 6.794536 1.424172 6.386114 0.000000 3.701638 6.176547 3.675475 7.000525 3.235894 4.907746 4.367332 4.546735 3.097406 2.564419 5.951206 1.423042 4.376316 2.459554 0.000000 8.836872 5.979490 7.001468 4.730433 2.459115 2.452361 4.755460 3.857401 4.921431 6.038746 4.738827 6.365023 1.526432 7.771569 5.604217 0.000000 2.418083 7.760688 4.239466 9.156722 6.032686 7.491288 6.320705 6.778027 5.057243 3.809060 7.966474 2.462237 7.152809 1.406356 2.847327 8.440121 0.000000 2.418316 7.435621 4.838570 8.291948 4.184893 6.136747 5.777112 5.871677 4.491406 3.848762 7.252345 2.456773 5.420171 2.833919 1.411247 6.485320 2.473868 0.000000 1.407802 8.113179 5.027001 9.251325 5.492430 7.294461 6.581603 6.830152 5.267326 4.293698 8.129974 2.795875 6.707737 2.410967 2.419723 7.846191 1.408413 1.405167 0.000000 8.236622 2.625691 2.408054 3.648211 4.537099 3.457505 1.105517 2.193529 2.162187 2.600984 2.636415 4.060343 4.434238 5.011245 4.834815 5.782974 6.358700 6.219550 6.833816 0.000000 8.811375 3.596345 3.791803 3.415346 4.127195 2.677468 1.105513 2.175782 2.196007 3.471605 2.860909 4.774198 3.677199 5.955873 5.182732 4.737953 7.209422 6.584140 7.439139 1.791345 0.000000 7.330497 2.591314 3.519240 3.231013 2.584273 2.107879 2.187813 1.106087 2.706280 3.049197 2.159101 3.808960 2.656635 5.016586 3.892156 4.118604 6.040846 5.133363 6.053215 2.620260 3.075761 0.000000 6.998508 5.094867 2.817409 5.550728 4.144068 4.026860 2.173821 3.498359 1.110318 2.116038 4.692555 3.123060 4.355398 4.172684 3.684430 5.545209 5.352320 4.984554 5.650097 2.643585 2.379045 3.778863 0.000000 6.308475 4.819182 3.326432 5.057471 2.393684 2.900149 2.202475 2.709009 1.099809 2.200574 4.199175 2.739649 2.819028 4.123707 2.657992 4.094342 5.095679 3.998030 5.005305 3.070305 2.702951 2.734565 1.772636 0.000000 9.544853 3.831660 5.813386 2.268562 3.237117 1.025905 3.110591 2.123422 4.052377 5.233915 2.459198 6.117307 2.091832 7.483583 5.924223 2.585002 8.497141 7.152278 8.317300 3.938126 2.941859 2.936507 4.702416 3.789064 0.000000 4.591846 6.485940 2.510089 8.115250 6.143428 6.939225 5.158939 5.917455 4.132574 2.667346 6.892902 2.169562 7.009776 1.094598 3.441217 8.449096 2.179575 3.928100 3.415324 4.884750 6.032942 5.354072 4.321466 4.636977 7.855879 0.000000 4.578737 5.809938 4.018582 6.306918 2.178706 4.005609 3.930204 3.898919 2.812313 2.812048 5.366337 2.195088 3.333192 3.457317 1.094582 4.514450 3.940704 2.164220 3.408821 4.603409 4.658186 3.331943 3.517244 2.060111 5.011529 4.350576 0.000000 8.443565 6.816905 7.475483 5.744188 2.569920 3.365066 5.512362 4.657794 5.421367 6.413476 5.655355 6.490115 2.149758 7.852387 5.522259 1.099322 8.348367 6.190747 7.588270 6.548013 5.590374 4.721982 6.038492 4.463082 3.647238 8.638374 4.437737 0.000000 9.649535 5.943408 7.597479 4.453140 3.205993 2.741212 5.254141 4.131131 5.667642 6.741339 4.684296 7.144740 2.186242 8.539044 6.437767 1.105121 9.234771 7.320311 8.664494 6.198668 5.225581 4.414437 6.358478 4.949094 2.573423 9.176759 5.365426 1.794793 0.000000 9.376267 6.386139 7.273616 4.955955 3.159127 2.782289 4.837704 4.213794 5.017201 6.314021 5.075018 6.749966 2.180605 8.168805 6.070028 1.105407 8.896844 7.008270 8.354482 5.904979 4.578042 4.691583 5.441800 4.230699 2.706723 8.800086 4.998669 1.792433 1.787626 0.000000 2.640835 8.564758 4.923825 10.092265 7.118740 8.537599 7.247970 7.756969 6.016957 4.694594 8.879201 3.464941 8.235926 2.192441 3.940611 9.532147 1.093675 3.453902 2.173431 7.183617 8.137164 7.012143 6.240767 6.135782 9.537015 2.546757 5.033790 9.434242 10.318127 9.987807 0.000000 2.642828 8.034017 5.809840 8.675414 4.185642 6.360409 6.401096 6.323517 5.170945 4.749997 7.724036 3.457457 5.438381 3.927001 2.190569 6.297024 3.454352 1.093629 2.170641 6.963737 7.147495 5.593726 5.686244 4.489634 7.346892 5.021193 2.511798 5.827129 7.127564 6.860934 4.339375 0.000000 10.371176 0.995613 5.052539 2.419604 5.972310 4.361589 3.890662 3.287874 5.233779 5.444315 1.966753 6.617937 5.551294 7.471737 7.166938 6.641534 8.681136 8.413213 9.068197 3.418514 4.296969 3.537613 5.970329 5.774638 4.365363 7.336846 6.796033 7.525603 6.476497 7.022254 9.448742 9.004104 0.000000 C13H14FNO4 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 0 253.14180319999986 AuxInfo=1/0/N:16,14,15,17,18,7,9,13,12,19,8,10,11,1,6,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1,19.1/rA:33FOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s3s9;s2s4s8;s10;s5s6;s12;s12;s13;s14;s15;s1s17s18;s7;s7;s8;s9;s9;s6;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5949834 0.1850565 0.1523506 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= 10153 NPrTT= 52444 LenC2= 8811 LenP2D= 28440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.65D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -957.733005477440 -957.552014176517 0.180991300923 -958.003740828629 -0.451726652112 -958.048549340311 -0.044808511682 -958.142263149252 -0.093713808941 -958.147486569389 -0.005223420137 -958.148385875563 -0.000899306174 -958.148486501561 -0.000100625998 -958.148510369397 -0.000023867835 -958.148476935328 0.000033434069 -958.148476850820 0.000000084508 -958.148477122990 -0.000000272170 -958.148477184307 -0.000000061317 -958.148477214136 -0.000000029829 -958.148477215503 -0.000000001367 -958.148477215571 -0.000000000068 -958.148477215613 -0.000000000042 -958.148477216 17 9.537164678043e+02 -5.016958034775e+03 1.718408760960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 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= 1.04D-14 1.00D-09 XBig12= 3.85D+02 1.19D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.77D+02 2.66D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.02D-01 8.84D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 5.04D-04 2.19D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.41D-08 2.32D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 7.27D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.64D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.595 8.592 170.091 -16.433 -1.211 95.776 379.823 32.075 338.798 -50.280 -7.037 156.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2195.900S 2017-12-15T08:46:16.000+01:00 -24.27846 -18.83531 -18.79353 -18.75459 -18.74747 -14.04163 -10.06245 -10.01881 -9.99943 -9.99099 -9.97640 -9.92500 -9.92434 -9.92357 -9.92227 -9.92088 -9.91734 -9.91315 -9.91029 -1.10701 -1.04436 -0.96530 -0.95933 -0.94971 -0.86398 -0.79644 -0.74628 -0.70844 -0.69629 -0.68943 -0.66794 -0.60648 -0.58330 -0.57213 -0.56009 -0.54590 -0.50316 -0.48750 -0.47668 -0.46024 -0.44401 -0.44118 -0.43241 -0.43008 -0.42834 -0.41031 -0.40663 -0.39700 -0.39388 -0.38871 -0.38426 -0.37231 -0.36596 -0.36079 -0.35276 -0.34948 -0.34221 -0.33251 -0.32465 -0.32206 -0.31898 -0.30562 -0.30215 -0.29783 -0.26123 -0.24450 -0.23448 -0.23107 -0.21853 -0.20530 -0.09543 -0.07481 -0.05349 -0.03941 -0.01237 0.01709 0.04794 0.05183 0.08548 0.09119 0.09274 0.10170 0.10776 0.11806 0.11848 0.12805 0.12991 0.14056 0.14535 0.14660 0.15152 0.15687 0.16653 0.16867 0.17840 0.18956 0.19063 0.20463 0.21328 0.22381 0.23060 0.23721 0.24596 0.25451 0.25958 0.26531 0.26988 0.27473 0.28897 0.29919 0.30475 0.30655 0.31117 0.31628 0.32720 0.33274 0.33851 0.35465 0.35779 0.36257 0.36649 0.37083 0.37724 0.38028 0.39197 0.39312 0.40237 0.41494 0.42830 0.43168 0.43596 0.44503 0.45214 0.46566 0.47758 0.48521 0.49555 0.50107 0.51718 0.52448 0.54125 0.54867 0.56965 0.58567 0.58924 0.60055 0.61164 0.63670 0.64218 0.65013 0.66360 0.70872 0.72641 0.73751 0.74898 0.76153 0.77555 0.78476 0.81049 0.81593 0.82885 0.84244 0.85778 0.86475 0.87074 0.88679 0.89235 0.89836 0.90569 0.93780 0.95878 0.96140 0.97657 0.98761 0.99941 1.02925 1.04726 1.06149 1.07664 1.09661 1.10539 1.11342 1.13864 1.15474 1.18130 1.20857 1.21595 1.28246 1.29152 1.32268 1.35603 1.40303 1.43245 1.51703 1.58400 1.66776 1.68176 1.70296 1.92328 22.27244 22.37321 22.39216 22.46939 22.55210 22.56206 22.56761 22.60250 22.61920 22.65937 22.66732 22.68816 22.76870 31.46455 41.43902 41.50287 41.54851 41.55062 52.98455 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.199943 -0.388359 -0.221959 -0.243739 -0.305714 -0.377387 -0.403303 -0.111973 -0.534243 0.101009 0.138762 0.321005 0.254171 -0.332370 -0.354022 -0.786622 -0.367904 -0.389269 0.330323 0.273204 0.214621 0.288987 0.243359 0.272289 0.339582 0.275861 0.309369 0.263239 0.238731 0.240510 0.259266 0.261585 0.390934 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 F O O O O N C C C C C C C C C C C C C -0.199943 0.002575 -0.221959 -0.243739 -0.305714 -0.037805 0.084522 0.177014 -0.018596 0.101009 0.138762 0.321005 0.254171 -0.056509 -0.044653 -0.044143 -0.108638 -0.127684 0.330323 0.00000 -1.50727756e+00 3.72268169e-01 5.17410976e-01 2.12595342e+02 8.59210976e+00 1.70090842e+02 -1.64330132e+01 -1.21064265e+00 9.57755244e+01 -82.4623 -3.8488 -0.0011 -0.0010 -0.0010 0.6918 5.2198 15.0990 32.0999 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 -82.4595 14.2077 32.0219 50.2749 53.6523 73.0509 87.1670 91.7764 99.9982 134.0672 154.8608 202.7591 238.8977 257.8062 274.2587 313.1757 336.1048 358.5010 377.1322 394.0001 413.9583 466.5539 488.9434 499.8693 553.7468 572.5988 584.3994 600.2987 605.0060 614.0410 624.9319 641.7450 693.5589 704.8474 742.2680 798.7546 826.9686 834.8300 855.2994 874.5977 938.0996 952.9928 973.3847 976.4476 983.0772 992.5254 1004.9516 1027.8215 1036.8968 1064.7432 1091.3978 1109.8282 1123.8020 1158.1626 1182.8066 1209.9054 1214.1771 1232.9741 1245.3993 1270.4391 1304.7198 1309.8996 1337.1472 1349.8665 1358.5160 1378.3130 1380.5351 1410.3817 1439.8089 1447.3660 1459.2174 1467.3788 1493.5554 1497.9159 1566.0987 1596.2209 1607.2881 1612.9288 1645.6370 2980.2973 2993.5793 3007.2011 3030.2939 3071.2255 3079.8098 3100.7236 3136.6925 3150.1023 3156.2549 3175.9452 3178.8527 3492.0034 3516.0963 1.0444 9.1519 5.0658 8.2126 6.2491 5.6279 6.5539 5.9048 5.7663 6.8492 5.2822 3.6629 2.9780 5.3755 8.0283 5.3293 4.3900 4.4330 6.1081 2.6918 2.9586 4.7183 3.3347 3.1070 3.0711 2.2062 3.3774 3.2132 2.8014 2.6781 6.9432 1.2630 3.4944 3.6830 3.3993 6.1034 1.3365 1.8416 2.1303 3.6349 2.6839 2.9719 1.4310 2.9270 1.3974 1.8449 2.6936 2.7727 1.6882 2.4324 3.0936 1.3697 2.5244 1.5796 1.2706 1.8401 1.2526 1.5828 2.1934 1.9151 1.3350 1.3399 1.3773 2.4169 1.6212 4.4190 1.2933 3.6123 1.1157 1.1439 1.0884 1.0490 2.3755 1.8711 8.2230 6.8080 6.5315 6.4836 7.9626 1.0684 1.0380 1.0613 1.0833 1.1031 1.0982 1.0908 1.0987 1.0915 1.0888 1.0957 1.0973 1.0773 1.0643 0.0042 0.0011 0.0031 0.0122 0.0106 0.0177 0.0293 0.0293 0.0340 0.0725 0.0746 0.0887 0.1001 0.2105 0.3558 0.3080 0.2922 0.3357 0.5119 0.2462 0.2987 0.6051 0.4697 0.4574 0.5548 0.4262 0.6796 0.6822 0.6041 0.5949 1.5976 0.3065 0.9903 1.0781 1.1035 2.2943 0.5385 0.7562 0.9182 1.6382 1.3916 1.5902 0.7988 1.6443 0.7957 1.0708 1.6028 1.7258 1.0694 1.6247 2.1711 0.9940 1.8784 1.2483 1.0473 1.5870 1.0880 1.4177 2.0044 1.8212 1.3390 1.3546 1.4509 2.5947 1.7629 4.9462 1.4522 4.2336 1.3627 1.4119 1.3655 1.3308 3.1221 2.4736 11.8828 10.2201 9.9415 9.9379 12.7049 5.5914 5.4807 5.6545 5.8607 6.1306 6.1374 6.1791 6.3689 6.3816 6.3905 6.5116 6.5329 7.7400 7.7522 0.0740 0.9609 0.4289 1.0417 0.6629 0.8814 14.0865 2.1981 1.5257 8.7478 7.9269 1.6083 3.9557 2.5581 1.5402 2.9036 4.5229 4.5814 4.3765 11.5189 0.4715 7.0983 10.1315 42.1092 38.5306 38.3584 18.7717 28.5448 25.3223 43.2419 1.1610 69.0480 67.3558 15.3941 15.2531 21.0596 8.3032 34.0593 46.6485 3.7817 19.5915 29.0642 8.5656 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