Gaussian 09 GINC-KIMIK2067 CBGUSER 000156806 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.1274999999998 0 1 AuxInfo=1/0/N:15,16,18,19,13,12,14,17,11,10,9,7,8,4,3,2,1,5,6/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.2,18.1,19.1/rA:33OOOOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s1;s2s9;s3s9;s4s10;s7s11;s7;s14;s14;s8;s15s17;s16s17;s9;s10;s11;s12;s12;s13;s1;s2;s3;s4;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5346.inp" -scrdir="/scratch/" chk=000156806.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156806 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 9 26 10 27 11 28 12 29 8 8 13 14 17 10 11 20 12 21 13 22 23 24 25 15 16 18 30 19 31 18 19 32 33 1.4316 0.9718 1.4291 0.972 1.4239 0.9727 1.4242 0.9721 1.2548 1.2549 1.293 1.4048 1.4199 1.5378 1.5315 1.0963 1.5278 1.0965 1.5052 1.0949 1.0934 1.095 1.1055 1.3918 1.3917 1.3949 1.0868 1.3948 1.0868 1.3949 1.395 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 13 5 5 6 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 23 7 7 11 7 7 15 14 14 18 14 14 19 8 8 18 15 15 17 16 16 17 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 26 27 28 29 14 6 17 17 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 10 23 24 23 24 24 11 25 25 15 16 16 18 30 30 19 31 31 18 19 19 17 32 32 17 33 33 108.5796 107.6027 107.5154 107.5906 115.7296 122.0252 118.9838 118.991 108.4309 107.9546 106.9882 113.8276 110.6933 108.6904 109.1568 108.5281 107.3902 112.396 110.946 108.2708 108.705 105.1044 109.2879 111.6073 111.2029 110.7138 108.7531 107.7132 107.9025 111.7817 111.6432 108.8954 120.3227 121.935 117.7371 119.7755 119.7817 120.4429 119.7808 120.6639 119.5553 119.7787 120.6873 119.5341 120.0039 120.005 119.9911 119.9987 117.9732 122.0281 120.0078 117.9689 122.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 26 26 26 27 27 27 28 28 28 29 29 29 14 14 13 13 5 5 6 6 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 2 2 2 9 9 9 21 21 21 3 3 9 9 22 22 7 7 16 16 7 7 15 15 14 14 30 30 14 14 31 31 8 8 19 19 8 8 18 18 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 11 20 9 12 21 9 13 22 10 23 24 11 25 15 16 18 19 18 19 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 4 23 24 4 23 24 4 23 24 7 25 7 25 7 25 18 30 18 30 19 31 19 31 17 32 17 32 17 33 17 33 15 32 15 32 16 33 16 33 47.1795 -76.5737 166.604 168.7317 -68.461 48.3757 -172.6921 67.6993 -51.156 -70.8069 167.8732 50.4581 -179.3321 1.5161 89.9999 -89.9986 0.0003 179.9861 179.9847 -0.0295 176.455 55.9909 -65.3962 -63.3874 176.1485 54.7614 59.3841 -61.0799 177.5329 -51.6866 63.7813 -172.0446 -172.1122 -56.6443 67.5298 64.0257 179.4936 -56.3324 60.3739 179.1693 -58.5714 -178.7999 -60.0045 62.2548 -55.896 62.8994 -174.8413 -116.7581 62.4287 125.5849 -55.2284 1.1363 -179.677 -179.9901 0.0196 0.0084 -179.9819 179.9936 -0.0372 -0.005 179.9643 -0.0048 179.9885 179.9856 -0.0211 -0.002 179.9945 -179.9716 0.0249 179.9837 -0.0094 -0.0021 -179.9952 -179.9803 0.0233 0.0056 -179.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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= 8544 LenP2D= 27532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00202 0.00267 0.00387 0.00422 0.00559 0.00968 0.01355 0.01429 0.01942 0.02140 0.02148 0.02156 0.02159 0.02165 0.02174 0.02192 0.02206 0.02307 0.03225 0.03847 0.04355 0.04661 0.04914 0.05109 0.05259 0.05855 0.06006 0.06145 0.07100 0.07606 0.08223 0.09097 0.10879 0.13297 0.13375 0.15422 0.15646 0.15965 0.16002 0.16159 0.16169 0.16413 0.16933 0.18132 0.18820 0.19559 0.19780 0.21074 0.21749 0.22558 0.23264 0.23388 0.23916 0.24400 0.25023 0.25097 0.25675 0.26680 0.28619 0.29279 0.31405 0.32279 0.33005 0.34084 0.34190 0.34257 0.34380 0.34626 0.35159 0.35170 0.35183 0.35219 0.39358 0.40076 0.41482 0.42222 0.42426 0.42771 0.43080 0.45913 0.46366 0.46498 0.47215 0.50121 0.52113 0.52830 0.52941 0.53597 0.54766 0.71354 0.78485 0.81487 RFO step: Lambda=-2.84113309D-07. 1 2 3 0.00165723 0.00000143 0.00000000 0.00000091 0.00000020 0.00000020 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.75375 1.90510 2.78352 1.88077 2.78583 1.87090 2.79625 1.86647 2.44199 2.44274 2.46964 2.68376 2.79689 2.92448 2.95075 2.09068 2.89557 2.09948 2.84917 2.10676 2.08847 2.09762 2.09181 2.68815 2.69297 2.65324 2.06739 2.65526 2.06945 2.67270 2.66964 2.06518 2.06572 1.83880 1.85087 1.89610 1.92750 2.13283 2.16472 2.05909 2.05938 1.92511 2.00506 1.84772 1.92118 1.88905 1.87027 1.86752 1.90806 1.91562 1.95172 1.92351 1.89718 1.98339 1.82198 1.91390 2.02051 1.84634 1.87479 1.81848 1.95452 1.92850 1.92525 1.92046 1.91481 2.13279 2.14277 2.00696 2.06238 2.13006 2.08946 2.10065 2.07603 2.10646 2.09920 2.08906 2.09450 2.07799 2.07723 2.12791 2.07425 2.12505 2.08387 2.07451 2.12633 2.08234 1.37387 -0.80954 -2.86952 -2.82594 -0.70923 1.37018 -1.27855 2.78756 0.78351 -3.10705 1.09534 -1.04495 3.04661 -0.13612 2.45778 -0.73833 -0.00745 -3.13810 3.13557 0.00492 3.12065 1.03179 -1.08055 -0.93212 -3.02097 1.14987 1.10669 -0.98216 -3.09450 -1.46037 0.64859 2.72219 2.63735 -1.53688 0.53673 0.58686 2.69581 -1.51377 0.92124 3.02181 -1.14637 2.98610 -1.19652 0.91849 -1.16955 0.93102 3.04603 2.27964 -0.82380 0.08576 -3.01768 -1.97213 1.20762 3.11976 -0.03183 0.03137 -3.12022 -3.10838 0.00215 -0.02213 3.08840 -0.01921 3.12848 3.13255 -0.00294 0.00111 3.13848 -3.10933 0.02805 -3.13253 0.00311 -0.00221 3.13342 3.14159 0.00411 0.01127 -3.12621 0.00006 0.00004 0.00010 -0.00001 0.00003 0.00009 0.00004 0.00006 0.00002 0.00000 -0.00008 0.00020 0.00005 -0.00005 0.00000 0.00000 -0.00007 0.00000 0.00014 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00006 0.00002 -0.00008 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00007 0.00015 -0.00004 0.00014 0.00007 -0.00009 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00007 -0.00017 -0.00004 -0.00007 0.00001 0.00028 -0.00010 0.00004 0.00000 0.00002 0.00004 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00025 0.00010 -0.00018 -0.00006 0.00017 -0.00002 0.00000 0.00001 0.00016 -0.00020 -0.00014 -0.00003 0.00005 0.00016 -0.00026 -0.00003 -0.00009 0.00012 0.00019 0.00005 0.00010 -0.00021 0.00001 -0.00020 0.00033 -0.00002 -0.00011 0.00018 -0.00012 0.00007 -0.00006 0.00003 0.00015 0.00013 -0.00031 -0.00006 0.00012 -0.00006 0.00002 -0.00006 0.00004 0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00031 -0.00025 -0.00024 -0.00049 -0.00051 -0.00051 -0.00045 -0.00011 0.00003 -0.00394 -0.00405 -0.00413 0.00064 -0.00023 -0.00008 -0.00003 0.00003 0.00004 0.00013 0.00014 0.00073 0.00086 0.00058 0.00058 0.00070 0.00042 0.00078 0.00091 0.00063 0.00067 0.00030 0.00038 0.00063 0.00026 0.00034 0.00049 0.00012 0.00020 -0.00012 0.00006 0.00011 -0.00038 -0.00019 -0.00015 -0.00003 0.00015 0.00020 -0.00007 0.00072 0.00010 0.00089 -0.00017 0.00062 0.00001 -0.00008 -0.00005 -0.00014 -0.00001 -0.00006 0.00005 0.00000 0.00000 0.00005 0.00009 0.00014 0.00000 -0.00005 0.00005 0.00000 0.00006 0.00001 0.00005 0.00000 -0.00006 -0.00001 -0.00005 0.00000 0.00005 0.00010 0.00015 -0.00001 -0.00007 0.00009 0.00012 0.00007 0.00001 -0.00001 -0.00012 0.00034 0.00009 -0.00011 0.00021 0.00003 -0.00013 -0.00003 0.00016 -0.00002 0.00002 -0.00001 0.00005 -0.00005 -0.00012 0.00000 -0.00002 0.00007 -0.00001 0.00001 -0.00010 0.00000 0.00000 -0.00019 -0.00013 0.00002 -0.00006 -0.00033 0.00008 -0.00001 -0.00007 -0.00020 -0.00008 -0.00006 0.00015 0.00019 0.00002 0.00001 0.00012 -0.00014 0.00005 -0.00010 0.00005 -0.00012 0.00037 -0.00013 0.00004 -0.00006 -0.00012 0.00021 -0.00002 -0.00013 -0.00012 -0.00002 0.00008 0.00010 0.00020 -0.00030 -0.00012 0.00000 0.00012 -0.00007 0.00001 0.00006 -0.00003 0.00007 -0.00003 -0.00006 -0.00002 0.00008 -0.00003 0.00005 -0.00003 -0.00006 -0.00006 0.00013 -0.00033 -0.00031 -0.00024 -0.00014 0.00000 0.00005 0.00220 0.00195 0.00196 0.00027 0.00029 0.00029 -0.00029 -0.00046 0.00066 0.00059 0.00017 0.00015 0.00012 0.00010 0.00104 0.00086 0.00082 0.00090 0.00071 0.00068 0.00111 0.00093 0.00090 -0.00096 -0.00052 -0.00070 -0.00076 -0.00031 -0.00049 -0.00108 -0.00064 -0.00081 -0.00039 -0.00034 -0.00034 -0.00026 -0.00022 -0.00021 -0.00032 -0.00028 -0.00027 0.00133 0.00148 0.00117 0.00132 0.00131 0.00146 -0.00014 -0.00016 -0.00007 -0.00009 0.00011 0.00016 0.00004 0.00008 0.00003 0.00006 0.00005 0.00007 0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00006 -0.00004 -0.00007 -0.00006 0.00020 0.00003 0.00030 -0.00005 0.00007 0.00016 0.00003 0.00009 0.00002 -0.00001 -0.00016 0.00036 0.00007 -0.00018 0.00003 -0.00001 -0.00020 -0.00002 0.00044 -0.00012 0.00006 -0.00001 0.00008 -0.00002 -0.00009 -0.00003 -0.00002 0.00009 0.00000 0.00004 -0.00014 0.00000 0.00000 0.00006 -0.00002 -0.00016 -0.00012 -0.00016 0.00006 -0.00001 -0.00006 -0.00004 -0.00028 -0.00020 0.00012 0.00024 0.00018 -0.00024 0.00009 -0.00023 0.00017 0.00009 0.00011 -0.00002 0.00016 -0.00012 -0.00016 0.00027 -0.00015 0.00010 0.00017 -0.00025 -0.00005 -0.00009 0.00011 0.00025 0.00033 -0.00061 -0.00018 0.00013 0.00005 -0.00005 -0.00005 0.00010 0.00000 0.00007 -0.00007 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00006 -0.00008 0.00014 -0.00064 -0.00055 -0.00048 -0.00063 -0.00051 -0.00046 0.00174 0.00184 0.00199 -0.00367 -0.00376 -0.00384 0.00035 -0.00069 0.00058 0.00056 0.00020 0.00019 0.00024 0.00023 0.00177 0.00171 0.00141 0.00147 0.00141 0.00111 0.00190 0.00184 0.00153 -0.00029 -0.00022 -0.00031 -0.00013 -0.00006 -0.00015 -0.00059 -0.00052 -0.00061 -0.00051 -0.00028 -0.00023 -0.00064 -0.00041 -0.00036 -0.00035 -0.00012 -0.00007 0.00126 0.00220 0.00127 0.00221 0.00114 0.00208 -0.00013 -0.00024 -0.00012 -0.00023 0.00011 0.00010 0.00009 0.00008 0.00004 0.00011 0.00014 0.00022 0.00003 -0.00003 0.00004 -0.00003 0.00008 0.00001 0.00009 0.00002 -0.00011 -0.00005 -0.00012 -0.00006 2.75395 1.90513 2.78382 1.88071 2.78590 1.87106 2.79628 1.86656 2.44201 2.44273 2.46948 2.68412 2.79696 2.92431 2.95078 2.09067 2.89537 2.09947 2.84961 2.10664 2.08853 2.09760 2.09188 2.68814 2.69288 2.65321 2.06737 2.65535 2.06945 2.67274 2.66951 2.06518 2.06572 1.83887 1.85085 1.89594 1.92738 2.13267 2.16478 2.05908 2.05932 1.92508 2.00478 1.84752 1.92130 1.88929 1.87045 1.86728 1.90815 1.91540 1.95189 1.92359 1.89729 1.98336 1.82214 1.91378 2.02034 1.84661 1.87464 1.81859 1.95468 1.92825 1.92520 1.92037 1.91492 2.13304 2.14309 2.00635 2.06220 2.13019 2.08952 2.10060 2.07598 2.10656 2.09921 2.08913 2.09443 2.07793 2.07723 2.12797 2.07425 2.12505 2.08388 2.07445 2.12625 2.08247 1.37323 -0.81010 -2.87001 -2.82656 -0.70975 1.36971 -1.27681 2.78941 0.78550 -3.11072 1.09158 -1.04879 3.04695 -0.13681 2.45835 -0.73777 -0.00726 -3.13791 3.13581 0.00515 3.12242 1.03351 -1.07914 -0.93064 -3.01956 1.15098 1.10859 -0.98032 -3.09297 -1.46066 0.64836 2.72188 2.63722 -1.53693 0.53658 0.58627 2.69530 -1.51437 0.92073 3.02154 -1.14660 2.98545 -1.19693 0.91812 -1.16991 0.93090 3.04595 2.28090 -0.82160 0.08703 -3.01546 -1.97100 1.20970 3.11962 -0.03207 0.03125 -3.12044 -3.10827 0.00225 -0.02204 3.08848 -0.01918 3.12859 3.13269 -0.00273 0.00114 3.13845 -3.10929 0.02802 -3.13245 0.00312 -0.00213 3.13344 3.14147 0.00406 0.01114 -3.12627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000030 0.005494 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.337757e-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 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 9 26 10 27 11 28 12 29 8 8 13 14 17 10 11 20 12 21 13 22 23 24 25 15 16 18 30 19 31 18 19 32 33 1.4572 1.0081 1.473 0.9953 1.4742 0.99 1.4797 0.9877 1.2922 1.2926 1.3069 1.4202 1.4801 1.5476 1.5615 1.1063 1.5323 1.111 1.5077 1.1149 1.1052 1.11 1.1069 1.4225 1.4251 1.404 1.094 1.4051 1.0951 1.4143 1.4127 1.0928 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 9 10 11 12 13 5 5 6 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 23 7 7 11 7 7 15 14 14 18 14 14 19 8 8 18 15 15 17 16 16 17 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 26 27 28 29 14 6 17 17 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 10 23 24 23 24 24 11 25 25 15 16 16 18 30 30 19 31 31 18 19 19 17 32 32 17 33 33 105.3557 106.0473 108.6385 110.4374 122.2021 124.0292 117.9771 117.9937 110.3008 114.8813 105.8667 110.0756 108.2347 107.1586 107.0009 109.3237 109.7572 111.8256 110.2089 108.7007 113.6398 104.3917 109.6585 115.7665 105.7876 107.4177 104.1915 111.9855 110.4951 110.309 110.0343 109.7106 122.2001 122.7714 114.9904 118.1657 122.0436 119.7174 120.3584 118.948 120.6911 120.2755 119.6943 120.0063 119.0601 119.0164 121.9205 118.8458 121.7565 119.3968 118.8605 121.83 119.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 26 26 26 27 27 27 28 28 28 29 29 29 14 14 13 13 5 5 6 6 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 2 2 2 9 9 9 21 21 21 3 3 9 9 22 22 7 7 16 16 7 7 15 15 14 14 30 30 14 14 31 31 8 8 19 19 8 8 18 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 11 20 9 12 21 9 13 22 10 23 24 11 25 15 16 18 19 18 19 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 4 23 24 4 23 24 4 23 24 7 25 7 25 7 25 18 30 18 30 19 31 19 31 17 32 17 32 17 33 17 33 15 32 15 32 16 33 16 78.7168 -46.3834 -164.4116 -161.9143 -40.636 78.5054 -73.2556 159.7156 44.8919 -178.0206 62.7583 -59.8714 174.5578 -7.799 140.8202 -42.3035 -0.4271 -179.8 179.6548 0.2819 178.7999 59.1174 -61.9109 -53.4063 -173.0888 65.8829 63.4089 -56.2737 -177.3019 -83.673 37.1612 155.9701 151.1092 -88.0566 30.7523 33.6245 154.4587 -86.7324 52.7832 173.1372 -65.6819 171.0906 -68.5553 52.6255 -67.0105 53.3436 174.5244 130.6136 -47.2001 4.9135 -172.9002 -112.9948 69.1914 178.7488 -1.8239 1.7975 -178.7752 -178.0971 0.1233 -1.268 176.9525 -1.1009 179.2487 179.4819 -0.1686 0.0636 179.8219 -178.1513 1.607 -179.4808 0.178 -0.1269 179.5319 179.9997 0.2352 0.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1274999999998 AuxInfo=1/0/N:15,16,18,19,13,12,14,17,11,10,9,7,8,4,3,2,1,5,6/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.2,18.1,19.1/rA:33OOOOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s1;s2s9;s3s9;s4s10;s7s11;s7;s14;s14;s8;s15s17;s16s17;s9;s10;s11;s12;s12;s13;s1;s2;s3;s4;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.657264 0.000000 2.701558 4.318505 0.000000 4.179738 2.793016 6.142346 0.000000 8.965163 9.029614 9.120764 9.308466 0.000000 9.198724 9.690328 8.824466 10.403390 2.195245 0.000000 4.154319 3.879775 3.303420 5.715758 6.312429 6.312549 0.000000 8.462635 8.724236 8.319991 9.306207 1.254768 1.254868 5.608222 0.000000 1.431574 2.418609 2.402416 3.779921 9.024342 9.305787 3.539996 8.516320 0.000000 2.409638 1.429122 3.790161 2.400372 8.587022 9.217708 3.697336 8.272175 1.537820 0.000000 2.397229 2.997342 1.423856 4.970532 8.446480 8.450644 2.429486 7.776617 1.531527 2.571655 0.000000 2.883007 2.400884 4.941429 1.424247 9.460511 10.278937 5.164308 9.281422 2.547436 1.527808 3.925214 0.000000 2.918094 3.585178 2.325906 5.210740 6.963763 6.963988 1.292964 6.278355 2.511750 3.016720 1.505175 4.406735 0.000000 4.997085 4.943954 4.428773 6.346372 4.935122 4.935220 1.404766 4.203456 4.653579 4.634926 3.697000 5.971949 2.285199 0.000000 5.416866 5.016567 5.452685 5.920519 4.121780 4.721610 2.419140 3.714169 5.120238 4.696511 4.512187 5.840398 3.142754 1.391775 0.000000 5.831322 6.226953 4.886232 7.668119 4.721495 4.121893 2.419145 3.714176 5.647044 5.866066 4.520325 7.203028 3.142764 1.391693 2.415916 0.000000 7.204824 7.396389 6.965212 8.185619 2.305874 2.306044 4.188356 1.419866 7.168863 6.972756 6.380681 8.071045 4.890323 2.783590 2.416010 2.416067 0.000000 6.544682 6.350033 6.648716 6.959692 2.727635 3.569952 3.693986 2.437723 6.411676 5.970514 5.822711 6.990918 4.385847 2.410666 1.394904 2.789765 1.394883 0.000000 6.891553 7.343723 6.192503 8.496107 3.569891 2.727890 3.693818 2.437811 6.839612 6.928147 5.828876 8.163646 4.385711 2.410442 2.789604 1.394757 1.394968 2.415974 0.000000 2.041661 2.682571 2.672754 4.119763 10.103043 10.346852 4.413503 9.578289 1.096302 2.181343 2.150243 2.816498 3.447133 5.628171 6.151816 6.582271 8.215989 7.469208 7.827429 0.000000 2.722335 2.044875 4.066944 2.598977 7.521616 8.242383 3.184056 7.256720 2.184702 1.096535 2.801946 2.141734 2.653289 3.858148 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9.808490 2.550692 1.532269 3.918649 0.000000 2.956200 3.878333 2.356132 5.674361 7.337108 7.097075 1.306877 6.527608 2.599653 3.372625 1.507715 4.763724 0.000000 3.979630 5.570867 4.634557 6.617131 5.022835 5.023866 1.420186 4.285504 4.314795 4.724544 3.787457 5.849347 2.388098 0.000000 4.373921 6.630753 5.593110 7.295863 4.178238 4.804373 2.438780 3.777265 5.103507 5.573641 4.855574 6.453745 3.566372 1.422510 0.000000 5.193101 6.036491 5.264312 7.288625 4.803566 4.178109 2.489034 3.776838 5.241824 5.470235 4.435187 6.726044 2.993097 1.425060 2.462550 0.000000 6.639535 8.193750 7.257468 8.998943 2.378006 2.378543 4.224724 1.480051 7.108794 7.383132 6.540524 8.404915 5.070635 2.805453 2.426464 2.426172 0.000000 5.771336 7.883329 6.848875 8.484755 2.774887 3.653366 3.731239 2.494876 6.486638 6.875512 6.152572 7.745314 4.772492 2.452284 1.404034 2.838934 1.414331 0.000000 6.416967 7.386807 6.586297 8.474035 3.650974 2.773634 3.765118 2.492935 6.596684 6.789522 5.827280 7.971456 4.361788 2.454408 2.838840 1.405102 1.412714 2.471637 0.000000 2.056459 2.676982 2.590213 4.020557 10.238701 10.341229 3.926863 9.620785 1.106339 2.165745 2.163670 2.745209 3.466909 5.344217 6.087777 6.271836 8.142775 7.483154 7.635075 0.000000 2.748043 2.123758 4.275939 2.655992 8.637095 8.535636 2.941685 7.927603 2.194805 1.110999 2.841858 2.161896 3.158714 4.019703 4.874142 4.683839 6.524393 6.089576 5.934425 3.093064 0.000000 3.410139 2.217821 2.126490 4.675281 9.302849 8.856707 3.116754 8.416867 2.151355 2.514825 1.114852 3.978774 2.126592 4.324574 5.543842 4.689122 6.977279 6.768144 6.086298 2.634451 2.802724 0.000000 2.711531 3.412151 5.408577 2.152997 9.867373 10.241437 4.528027 9.421962 2.873249 2.178248 4.320734 1.105171 4.925710 5.629880 6.000620 6.648480 8.056494 7.261495 7.803989 3.201123 2.457973 4.602209 0.000000 3.233926 2.754185 4.990025 2.138186 11.235371 11.426037 5.295047 10.683399 2.742668 2.178376 4.161051 1.110010 5.246530 6.601493 7.203311 7.524173 9.252791 8.545167 8.816273 2.471506 3.086588 4.251049 1.811357 0.000000 3.998092 4.624666 2.565679 6.645361 7.266446 6.797598 2.121161 6.365535 3.581703 4.356031 2.215550 5.800968 1.106936 2.680490 3.914457 2.857442 4.985522 4.919416 4.129778 4.321179 4.138554 2.590694 6.019512 6.244131 0.000000 1.008138 4.034022 3.495604 4.685830 7.551176 7.961232 1.856716 7.079888 1.979367 2.759029 2.592618 3.474420 2.458632 3.016535 3.385687 4.281761 5.639560 4.782328 5.455853 2.859704 2.636362 3.462080 3.141490 3.983026 3.504209 0.000000 4.421329 0.995259 4.928028 2.124512 10.960504 10.595496 5.076429 10.142543 3.261723 1.992658 3.802232 2.447896 4.756872 6.237481 7.257219 6.652395 8.753513 8.466378 7.949144 3.465502 2.473750 3.167314 3.470227 2.805258 5.512342 4.727351 0.000000 3.802608 3.803264 0.990040 6.089531 10.400265 10.166934 4.314498 9.629749 2.827301 3.966937 2.021474 5.058070 3.204952 5.547345 6.537527 6.123985 8.196498 7.808845 7.468640 2.532531 4.613544 2.297152 5.604254 4.860726 3.402247 4.190291 4.759597 0.000000 4.959441 3.600327 6.931239 0.987693 11.647802 11.741821 6.381988 11.087658 4.552000 3.263823 5.788880 2.045912 6.580985 7.443969 8.016331 8.170995 9.770353 9.190217 9.321128 4.669380 3.567956 5.609679 2.459405 2.422823 7.578190 5.373350 2.980460 6.872493 0.000000 3.842477 6.622193 5.542497 7.072815 4.849480 5.781637 2.639126 4.667827 4.835765 5.413071 4.864706 6.100562 3.800213 2.174143 1.094014 3.447429 3.427171 2.176279 3.932644 5.737481 4.837376 5.687623 5.518997 6.775447 4.338614 2.927926 7.249081 6.462706 7.712203 0.000000 5.356800 5.531916 4.966151 7.053033 5.775850 4.839802 2.732738 4.660885 5.100778 5.225452 4.113483 6.597962 2.815690 2.185452 3.452801 1.095107 3.422996 3.933582 2.170852 6.089804 4.490260 4.127733 6.699692 7.367331 2.519700 4.557623 6.138797 5.726323 7.985984 4.347336 0.000000 6.357619 8.756663 7.676148 9.162342 2.429076 3.974777 4.622969 2.691428 7.235999 7.654508 7.031471 8.389722 5.708841 3.454157 2.186496 3.931337 2.170719 1.092847 3.450416 8.194375 6.890676 7.716469 7.792904 9.172157 5.900846 5.405364 9.320962 8.642231 9.798731 2.537634 5.025972 0.000000 7.363540 7.960864 7.264778 9.142672 3.970492 2.425014 4.671558 2.687474 7.408833 7.517874 6.529018 8.751827 5.102085 3.457397 3.931437 2.188467 2.168552 3.450285 1.093133 8.437307 6.647584 6.647601 8.662038 9.610617 4.724351 6.427364 8.483578 8.100418 10.010709 5.025329 2.529491 4.333284 0.000000 0.7548842 0.1300668 0.1241755 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= 209 209 209 210 210 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8421 LenP2D= 27046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.48D-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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -986.602767856283 -986.640921740092 -0.038153883809 -980.378571032096 6.262350707996 -986.638034213902 -6.259463181806 -986.954865939498 -0.316831725596 -986.791097986846 0.163767952651 -987.011355041243 -0.220257054397 -987.043706819680 -0.032351778437 -987.046665184574 -0.002958364894 -987.047039415041 -0.000374230467 -987.047260551119 -0.000221136078 -987.047263258942 -0.000002707823 -987.047129317447 0.000133941496 -987.047128592612 0.000000724835 -987.047129778369 -0.000001185757 -987.047129701517 0.000000076852 -987.047129859572 -0.000000158056 -987.047129868808 -0.000000009235 -987.047129869231 -0.000000000423 -987.047129869251 -0.000000000020 -987.047129869252 -0.000000000001 -987.047129869 21 9.841198755076e+02 -5.136859186459e+03 1.752889063382e+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. 1.72233096e+00 2.78873179e-01 8.81643316e-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 8 8 8 8 8 8 7 7 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 0.018575148 0.004031467 -0.022366994 0.009527049 0.016977292 0.022619955 0.017194326 0.020075197 -0.022750320 -0.013515066 -0.028187293 -0.005445047 -0.003869360 -0.052820808 -0.000146692 -0.031631899 0.041222373 -0.009224384 0.002104212 0.000033482 0.002161709 -0.000337435 0.000011981 -0.000025466 -0.003285258 -0.000570286 0.010533612 0.007101656 0.008826662 -0.010242998 -0.008742764 -0.013554129 0.012842280 0.003737152 0.012572462 -0.012297477 0.013336759 -0.006342484 0.006061373 0.007820880 0.006003391 0.008471567 -0.003892725 -0.016196967 0.000133245 -0.013078795 0.011031853 -0.002225972 0.018879538 0.006118140 0.005321025 0.008410672 -0.016616794 0.003028762 -0.001981528 0.018860361 -0.000480889 0.004487869 0.001115548 -0.000726702 -0.011098719 -0.002046036 -0.009533144 -0.000712880 -0.008440638 0.009481750 -0.001104295 -0.000990701 -0.004308526 0.007605444 0.011583735 -0.000726770 0.000585503 0.002441980 -0.002593636 -0.014219484 -0.007610832 -0.008523483 -0.006420245 -0.012445383 0.011367572 -0.007075151 0.014277586 0.006155715 0.008106989 -0.007175928 0.014741025 0.004249212 -0.002210097 0.001920853 0.002351759 0.004304761 0.001007534 -0.006309343 -0.002890421 -0.002031181 -0.006799219 -0.001389472 -0.002198297 0.052820808 0.012261812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -987.091976355635 -987.092243333909 -0.000266978274 -987.092242637707 0.000000696202 -987.092245704395 -0.000003066688 -987.092342695286 -0.000096990891 -987.092336238635 0.000006456650 -987.092342762799 -0.000006524164 -987.092342993470 -0.000000230671 -987.092343082544 -0.000000089073 -987.092343085254 -0.000000002711 -987.092343085382 -0.000000000127 -987.092343085388 -0.000000000006 -987.092343085382 0.000000000006 -987.092343085 13 9.827208860715e+02 -5.086900055592e+03 1.729398054050e+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 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 -18.802835 -18.802717 -18.783641 -18.780229 -18.765534 -18.750041 -14.214008 -14.050849 -9.987112 -9.984798 -9.983898 -9.976618 -9.963716 -9.959885 -9.957780 -9.950477 -9.948886 -9.947920 -9.944699 -1.111767 -0.956566 -0.956413 -0.951024 -0.929373 -0.922091 -0.899272 -0.823727 -0.753102 -0.720336 -0.717180 -0.690101 -0.652620 -0.614673 -0.595449 -0.564482 -0.547191 -0.532697 -0.515604 -0.492745 -0.486532 -0.476091 -0.471666 -0.464919 -0.463366 -0.434192 -0.433082 -0.425827 -0.421560 -0.417680 -0.415769 -0.392528 -0.386631 -0.383623 -0.372017 -0.349527 -0.346468 -0.326815 -0.316523 -0.308886 -0.298533 -0.296813 -0.273885 -0.268293 -0.265430 -0.259834 -0.248341 -0.243244 -0.241137 -0.236420 -0.225192 -0.215080 -0.144732 -0.103712 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85947 0.94314 0.91691 1.06385 1.23378 1.14618 0.26054 0.46853 0.42222 1.13233 0.85952 0.93985 0.92239 1.22665 1.12653 1.09024 0.43830 0.42627 0.33380 1.13237 0.85944 0.94665 0.92522 1.09640 1.11604 1.21856 0.32438 0.37453 0.44759 1.13233 0.85956 0.93973 0.91470 1.23563 1.13490 1.07143 0.44313 0.36566 0.39218 1.13276 0.85882 0.99144 0.93052 1.26552 0.99339 1.02622 0.39799 0.31506 0.29686 1.13276 0.85882 0.99129 0.93038 1.26114 1.05550 0.96878 0.39605 0.34881 0.26599 1.15963 0.83045 0.86797 0.77619 0.98482 1.08495 0.88590 0.08297 0.17753 0.32588 1.15966 0.83047 0.89459 0.64599 1.00405 0.95647 0.94814 0.18052 0.22941 0.12721 1.17445 0.81397 0.74119 0.57118 0.89751 0.83665 0.81171 0.15599 0.05376 0.08491 1.17446 0.81404 0.74764 0.53571 0.89184 0.84050 0.81338 0.13210 0.04081 0.08986 1.17439 0.81400 0.73780 0.61300 0.88405 0.79771 0.88761 0.08583 0.05392 0.10846 1.17442 0.81419 0.74612 0.61275 0.93053 0.89288 0.75919 0.20130 0.16540 0.06002 1.17455 0.81401 0.78265 0.50637 0.93010 0.91259 0.68702 0.05307 0.11837 0.17844 1.17442 0.81403 0.77143 0.36764 0.83457 0.83747 0.89584 -0.04952 0.08330 -0.06193 1.17438 0.81405 0.75313 0.56706 0.92089 0.81013 0.88441 0.06779 0.18401 0.17667 1.17436 0.81407 0.75167 0.55209 0.91817 0.81400 0.88865 0.04259 0.22672 0.13985 1.17439 0.81401 0.76834 0.36651 0.77367 0.88052 0.92025 -0.06349 0.07293 -0.09242 1.17439 0.81405 0.75694 0.55624 0.92763 0.81018 0.87501 0.09476 0.18968 0.13498 1.17439 0.81403 0.75546 0.57018 0.92719 0.79818 0.88724 0.10928 0.17047 0.14841 0.51472 0.25898 0.51400 0.25260 0.49940 0.23382 0.51160 0.25473 0.51302 0.28276 0.50971 0.23104 0.46329 0.16958 0.47125 0.15242 0.48695 0.15990 0.48525 0.15178 0.51089 0.22723 0.51259 0.23043 0.50590 0.20340 0.50572 0.20512 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 O O O O O O N N 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 -0.446947 -0.495886 -0.441179 -0.489246 -0.208592 -0.209524 -0.176287 0.023496 -0.141318 -0.080343 -0.156764 -0.356806 -0.157165 0.332751 -0.352508 -0.322171 0.385273 -0.333866 -0.354840 0.226301 0.233397 0.266775 0.233667 0.204226 0.259254 0.367133 0.376332 0.353144 0.362968 0.261879 0.256979 0.290699 0.289166 0.00000 2.51967322e+00 -7.95599996e-02 5.79862505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4044 -0.2022 1.4739 6.5749 -131.1790 -101.9953 -117.0152 -11.1751 5.7938 3.8599 -14.4492 14.7345 -0.2853 -11.1751 5.7938 3.8599 421.9240 -16.6087 27.1980 54.3911 -20.0714 1.1647 -27.7217 -2.1106 15.0736 -10.4433 -9713.3042 -963.0176 -737.3835 -490.9723 -5.5559 -96.3445 51.4155 -43.4588 77.6015 -1284.1610 -1640.3623 -312.3654 -109.0006 -14.4348 3.8601 0 -987.0923431 3.4E-9 6.386E-5 -10.7426047,10.9547401,-0.2121354,-8.3084189,4.3075801,2.8697769 C01 [X(C11H14N2O6)] 2.5196732 -0.07956 0.5798625 @ -0.000003405 -0.000019307 -0.000060133 0.000023972 0.000082408 0.000067202 -0.000055232 0.000006872 -0.000024812 0.000005915 0.000052176 0.000059577 -0.000004499 -0.000008577 -0.000019952 0.000009632 0.000009479 0.000003554 0.000229389 0.000070594 -0.000031171 -0.000055322 -0.000017922 0.000018477 0.000091500 0.000031637 0.000123832 -0.000001121 -0.000150603 -0.000154870 0.000125264 0.000058955 0.000006258 -0.000052876 0.000039019 -0.000032289 -0.000195997 -0.000221265 0.000077489 -0.000248025 0.000012512 0.000064248 0.000014265 -0.000016076 -0.000010602 0.000073028 -0.000013898 -0.000039694 0.000103943 0.000055560 0.000052163 0.000004219 0.000001882 -0.000015769 -0.000102790 -0.000034035 -0.000023510 -0.000008121 -0.000000176 -0.000023728 0.000000185 0.000004674 0.000010242 -0.000026649 0.000006254 -0.000026189 -0.000018610 -0.000003512 -0.000016373 0.000001823 0.000012682 0.000018249 0.000033595 0.000051240 -0.000027675 -0.000041339 0.000009041 0.000008462 -0.000015146 -0.000005718 -0.000005003 0.000085664 0.000017067 0.000018329 0.000021977 -0.000052751 -0.000031143 0.000004470 0.000018938 0.000001637 -0.000007550 -0.000001515 0.000003964 -0.000004202 0.000002534 0.000003092 0.000012047 0.000001831 0.000006137 256.1274999999998 AuxInfo=1/0/N:15,16,18,19,13,12,14,17,11,10,9,7,8,4,3,2,1,5,6/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.2,18.1,19.1/rA:33OOOOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s1;s2s9;s3s9;s4s10;s7s11;s7;s14;s14;s8;s15s17;s16s17;s9;s10;s11;s12;s12;s13;s1;s2;s3;s4;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000156806 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1274999999998 0 1 AuxInfo=1/0/N:15,16,18,19,13,12,14,17,11,10,9,7,8,4,3,2,1,5,6/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.2,18.1,19.1/rA:33OOOOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s1;s2s9;s3s9;s4s10;s7s11;s7;s14;s14;s8;s15s17;s16s17;s9;s10;s11;s12;s12;s13;s1;s2;s3;s4;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22902.inp" -scrdir="/scratch/" chk=000156806-Freq.chk nprocshared=12 mem=21GB #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 000156806 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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| 0.000285 0.000078 0.050062 0.017373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.483482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.6888319642 218 512 218 71 71 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 0 256.1274999999998 AuxInfo=1/0/N:15,16,18,19,13,12,14,17,11,10,9,7,8,4,3,2,1,5,6/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.2,18.1,19.1/rA:33OOOOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s1;s2s9;s3s9;s4s10;s7s11;s7;s14;s14;s8;s15s17;s16s17;s9;s10;s11;s12;s12;s13;s1;s2;s3;s4;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724369 0.000000 3.290457 3.934828 0.000000 4.338232 2.693329 6.110430 0.000000 8.542301 10.441209 9.434021 10.966754 0.000000 8.957068 10.099308 9.259895 10.957544 2.282629 0.000000 2.714547 4.332790 3.453324 5.536241 6.404422 6.422508 0.000000 8.082477 9.619316 8.687189 10.341763 1.292245 1.292641 5.704656 0.000000 1.457222 2.428506 2.541166 3.781124 9.226308 9.297503 2.900472 8.585828 0.000000 2.466438 1.472976 3.817966 2.376788 9.514220 9.455993 3.451422 8.822598 1.547570 0.000000 2.544876 2.827260 1.474200 4.906071 8.788412 8.580977 2.465987 8.007613 1.561469 2.547964 0.000000 2.962215 2.451776 5.013529 1.479712 10.374312 10.530070 4.636389 9.808490 2.550692 1.532268 3.918649 0.000000 2.956199 3.878334 2.356132 5.674361 7.337107 7.097075 1.306877 6.527607 2.599654 3.372626 1.507715 4.763724 0.000000 3.979629 5.570867 4.634556 6.617131 5.022835 5.023866 1.420185 4.285505 4.314795 4.724544 3.787456 5.849346 2.388098 0.000000 4.373921 6.630753 5.593110 7.295863 4.178237 4.804373 2.438780 3.777265 5.103507 5.573642 4.855575 6.453745 3.566372 1.422510 0.000000 5.193101 6.036491 5.264312 7.288625 4.803565 4.178108 2.489034 3.776837 5.241824 5.470236 4.435187 6.726044 2.993098 1.425060 2.462550 0.000000 6.639535 8.193750 7.257469 8.998943 2.378005 2.378543 4.224724 1.480052 7.108794 7.383132 6.540524 8.404915 5.070635 2.805453 2.426463 2.426172 0.000000 5.771336 7.883329 6.848875 8.484755 2.774887 3.653365 3.731239 2.494876 6.486638 6.875512 6.152572 7.745314 4.772491 2.452285 1.404035 2.838933 1.414330 0.000000 6.416967 7.386807 6.586297 8.474036 3.650973 2.773633 3.765118 2.492934 6.596685 6.789523 5.827280 7.971456 4.361788 2.454409 2.838840 1.405102 1.412714 2.471637 0.000000 2.056459 2.676981 2.590212 4.020557 10.238701 10.341229 3.926863 9.620785 1.106339 2.165745 2.163670 2.745209 3.466908 5.344217 6.087777 6.271836 8.142775 7.483154 7.635075 0.000000 2.748043 2.123759 4.275938 2.655992 8.637095 8.535636 2.941685 7.927604 2.194805 1.110999 2.841858 2.161896 3.158714 4.019702 4.874142 4.683839 6.524393 6.089576 5.934425 3.093064 0.000000 3.410139 2.217821 2.126490 4.675281 9.302848 8.856706 3.116755 8.416867 2.151355 2.514826 1.114852 3.978774 2.126592 4.324573 5.543842 4.689122 6.977279 6.768144 6.086298 2.634451 2.802725 0.000000 2.711530 3.412151 5.408576 2.152997 9.867372 10.241436 4.528027 9.421962 2.873248 2.178247 4.320733 1.105170 4.925709 5.629879 6.000620 6.648479 8.056494 7.261495 7.803989 3.201122 2.457973 4.602209 0.000000 3.233926 2.754185 4.990025 2.138185 11.235372 11.426037 5.295048 10.683400 2.742668 2.178376 4.161051 1.110011 5.246530 6.601493 7.203312 7.524174 9.252791 8.545168 8.816274 2.471507 3.086589 4.251049 1.811358 0.000000 3.998092 4.624666 2.565679 6.645361 7.266446 6.797598 2.121161 6.365535 3.581703 4.356032 2.215550 5.800968 1.106936 2.680490 3.914458 2.857443 4.985523 4.919416 4.129779 4.321179 4.138554 2.590694 6.019512 6.244131 0.000000 1.008137 4.034022 3.495603 4.685830 7.551176 7.961232 1.856716 7.079888 1.979367 2.759030 2.592618 3.474420 2.458632 3.016535 3.385687 4.281761 5.639560 4.782329 5.455853 2.859704 2.636362 3.462080 3.141489 3.983027 3.504209 0.000000 4.421329 0.995259 4.928028 2.124511 10.960504 10.595496 5.076430 10.142543 3.261724 1.992658 3.802233 2.447896 4.756873 6.237481 7.257219 6.652396 8.753514 8.466379 7.949144 3.465503 2.473750 3.167315 3.470227 2.805258 5.512343 4.727351 0.000000 3.802608 3.803264 0.990040 6.089531 10.400265 10.166934 4.314498 9.629749 2.827301 3.966938 2.021474 5.058070 3.204953 5.547345 6.537528 6.123986 8.196499 7.808846 7.468641 2.532531 4.613545 2.297153 5.604254 4.860726 3.402247 4.190292 4.759597 0.000000 4.959441 3.600327 6.931238 0.987693 11.647802 11.741820 6.381988 11.087658 4.551999 3.263822 5.788879 2.045911 6.580985 7.443968 8.016330 8.170995 9.770353 9.190217 9.321128 4.669380 3.567956 5.609679 2.459405 2.422822 7.578190 5.373350 2.980459 6.872493 0.000000 3.842477 6.622193 5.542496 7.072814 4.849480 5.781637 2.639125 4.667828 4.835765 5.413071 4.864705 6.100561 3.800212 2.174143 1.094014 3.447428 3.427171 2.176280 3.932644 5.737480 4.837376 5.687622 5.518997 6.775447 4.338614 2.927926 7.249080 6.462706 7.712202 0.000000 5.356800 5.531917 4.966151 7.053033 5.775849 4.839801 2.732737 4.660884 5.100778 5.225452 4.113483 6.597962 2.815690 2.185452 3.452800 1.095106 3.422996 3.933581 2.170852 6.089804 4.490260 4.127733 6.699692 7.367331 2.519700 4.557623 6.138797 5.726323 7.985983 4.347335 0.000000 6.357619 8.756663 7.676148 9.162343 2.429076 3.974777 4.622969 2.691428 7.235999 7.654509 7.031471 8.389722 5.708841 3.454157 2.186496 3.931337 2.170719 1.092847 3.450416 8.194375 6.890676 7.716469 7.792903 9.172158 5.900847 5.405364 9.320962 8.642232 9.798731 2.537635 5.025971 0.000000 7.363540 7.960865 7.264778 9.142672 3.970491 2.425014 4.671558 2.687473 7.408833 7.517874 6.529018 8.751827 5.102085 3.457397 3.931436 2.188467 2.168552 3.450285 1.093132 8.437307 6.647584 6.647601 8.662037 9.610618 4.724352 6.427364 8.483578 8.100419 10.010708 5.025328 2.529491 4.333284 0.000000 C11H14N2O6 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 0 256.1274999999998 AuxInfo=1/0/N:15,16,18,19,13,12,14,17,11,10,9,7,8,4,3,2,1,5,6/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,12.2,18.1,19.1/rA:33OOOOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s1;s2s9;s3s9;s4s10;s7s11;s7;s14;s14;s8;s15s17;s16s17;s9;s10;s11;s12;s12;s13;s1;s2;s3;s4;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7548843 0.1300668 0.1241755 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= 8421 LenP2D= 27046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.48D-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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -986.655270957976 -986.695864462062 -0.040593504086 -984.706805037099 1.989059424963 -986.792778068216 -2.085973031117 -986.967467682063 -0.174689613847 -986.937255078152 0.030212603911 -986.999294212438 -0.062039134286 -987.021167950803 -0.021873738365 -987.021240692510 -0.000072741706 -987.087690956805 -0.066450264296 -987.091776691407 -0.004085734601 -987.092256180153 -0.000479488746 -987.092271468210 -0.000015288058 -987.092273837605 -0.000002369395 -987.092366359693 -0.000092522087 -987.092364638725 0.000001720968 -987.092367003816 -0.000002365091 -987.092366952494 0.000000051322 -987.092367045242 -0.000000092748 -987.092367104639 -0.000000059397 -987.092367107068 -0.000000002428 -987.092367107251 -0.000000000183 -987.092367107275 -0.000000000025 -987.092367107 23 9.827207428686e+02 -5.086900032228e+03 1.729398090288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290341348. IVT= 165472 IEndB= 165472 NGot= 2818572288 MDV= 2533482561 LenX= 2533482561 LenY= 2533434596 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 8.33D+02 1.54D+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= 1.89D+02 2.73D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.90D-01 1.04D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.04D-03 4.39D-03. 81 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.22D-07 3.81D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.76D-11 6.46D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 7.71D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.913 -28.504 117.155 -2.544 -17.535 138.527 488.831 -78.747 203.129 -2.810 -68.806 335.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1857.100S 2017-08-31T09:06:53.000+02:00 -18.80284 -18.80272 -18.78365 -18.78023 -18.76553 -18.75005 -14.21401 -14.05085 -9.98711 -9.98479 -9.98390 -9.97662 -9.96372 -9.95989 -9.95779 -9.95048 -9.94889 -9.94792 -9.94470 -1.11177 -0.95657 -0.95641 -0.95102 -0.92937 -0.92209 -0.89927 -0.82373 -0.75310 -0.72033 -0.71718 -0.69010 -0.65262 -0.61467 -0.59545 -0.56448 -0.54719 -0.53270 -0.51561 -0.49274 -0.48653 -0.47609 -0.47167 -0.46492 -0.46337 -0.43419 -0.43308 -0.42583 -0.42156 -0.41768 -0.41577 -0.39253 -0.38663 -0.38362 -0.37202 -0.34953 -0.34647 -0.32682 -0.31652 -0.30889 -0.29853 -0.29681 -0.27388 -0.26829 -0.26543 -0.25984 -0.24834 -0.24324 -0.24114 -0.23642 -0.22519 -0.21508 -0.14473 -0.10371 -0.07618 -0.04078 0.00781 0.03840 0.04900 0.05698 0.06929 0.07336 0.08803 0.09035 0.09707 0.10241 0.11397 0.11911 0.12706 0.12937 0.13310 0.13540 0.14091 0.14808 0.15423 0.16184 0.17799 0.18169 0.18889 0.19257 0.20161 0.20740 0.21974 0.23350 0.24309 0.24670 0.26654 0.28206 0.28767 0.29148 0.29608 0.30207 0.30776 0.31288 0.32365 0.33097 0.33572 0.34223 0.34842 0.35696 0.36010 0.37013 0.37294 0.38320 0.38657 0.39137 0.39738 0.40489 0.41600 0.42528 0.43153 0.43812 0.45062 0.45505 0.47181 0.49961 0.50806 0.52945 0.53506 0.54650 0.56011 0.57934 0.58964 0.59986 0.60806 0.61908 0.62411 0.63095 0.63659 0.64541 0.66417 0.67265 0.68717 0.69183 0.72112 0.73441 0.77053 0.78871 0.78916 0.81428 0.81723 0.82331 0.84411 0.85617 0.85703 0.87901 0.88572 0.89603 0.89745 0.91563 0.93939 0.94655 0.94890 0.96788 1.01075 1.01528 1.02908 1.03707 1.06254 1.09628 1.11631 1.13240 1.14713 1.15664 1.17672 1.18411 1.21710 1.24530 1.28742 1.31548 1.34342 1.41385 1.42639 1.48995 1.54292 1.61429 1.66334 1.70274 1.73998 1.74107 22.24971 22.41224 22.48128 22.50599 22.53621 22.56887 22.58909 22.60820 22.63476 22.67264 22.73276 31.33910 31.51149 41.44555 41.45300 41.49450 41.50648 41.53884 41.55249 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 O O O O O O N N 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 -0.446920 -0.495915 -0.441220 -0.489230 -0.208591 -0.209528 -0.176298 0.023495 -0.141459 -0.080231 -0.156600 -0.356920 -0.157203 0.332874 -0.352550 -0.322218 0.385208 -0.333892 -0.354760 0.226304 0.233385 0.266750 0.233689 0.204264 0.259231 0.367131 0.376339 0.353143 0.362974 0.261892 0.256988 0.290715 0.289154 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 O O O O O O N N C C C C C C C C C C C -0.079789 -0.119577 -0.088076 -0.126256 -0.208591 -0.209528 -0.176298 0.023495 0.084845 0.153154 0.110149 0.081032 0.102028 0.332874 -0.090658 -0.065229 0.385208 -0.043177 -0.065606 0.00000 -2.53733933e+00 -2.01422107e-01 -4.61219241e-01 2.80912603e+02 -2.85036098e+01 1.17155194e+02 -2.54447429e+00 -1.75353498e+01 1.38527058e+02 -7.3110 -0.0007 -0.0006 -0.0002 5.0623 7.4261 20.8355 26.3776 47.8093 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 20.7508 26.3338 47.8045 53.7105 69.6163 74.4179 103.0896 108.2666 143.8273 154.1531 175.2632 225.7000 253.0698 258.7946 263.7765 273.7805 290.0997 319.3007 329.0787 398.0403 413.5250 418.2845 445.2137 463.1248 482.6364 514.1144 518.9982 536.6114 577.6023 621.6693 633.7014 666.1136 698.2565 730.3909 741.6205 778.0053 830.8847 833.8364 842.3819 860.2531 870.3487 927.9929 965.3942 977.6511 981.2934 990.4402 994.6024 999.7620 1035.2677 1048.6221 1069.0839 1093.1490 1105.3777 1110.6326 1169.2112 1171.4822 1188.3147 1197.4328 1207.7799 1220.5008 1231.3050 1253.7543 1288.0413 1291.6500 1327.1236 1329.4507 1344.8156 1358.6436 1374.1282 1389.8832 1397.6071 1400.1221 1423.8669 1432.3629 1462.9376 1474.5884 1583.7376 1600.4100 1633.4961 2930.6121 2965.1087 2975.0867 3014.2046 3027.7474 3058.7334 3150.2819 3163.5174 3183.3468 3188.4898 3234.8265 3499.3379 3577.1121 3605.5298 6.1984 6.6414 4.7512 6.9800 6.8854 6.1739 3.6778 5.0178 6.0798 5.5487 4.9756 7.2942 1.5913 1.8536 1.5791 2.9832 4.2957 6.4625 5.9600 5.8915 3.0011 3.4175 6.2697 3.9821 4.4385 5.7595 1.1341 3.4727 3.5408 6.7448 7.4724 4.4140 1.8158 1.7496 4.9722 7.2656 1.7947 4.3214 1.8307 2.6835 2.1425 1.9796 4.7933 4.2730 1.3825 1.4955 2.3900 2.8790 2.1970 2.1069 2.4105 3.2306 2.0831 1.4419 1.2334 1.2979 1.1571 1.2798 2.4716 5.4644 1.1988 1.4625 1.1883 1.2782 1.2716 1.2152 1.3865 5.3354 1.4055 3.0137 1.6863 2.3649 3.7236 1.2958 1.0817 2.4774 7.8214 6.7021 7.9005 1.0803 1.0714 1.0725 1.0888 1.0864 1.1028 1.0901 1.0901 1.0951 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