Gaussian 09 GINC-KIMIK2067 CBGUSER 000257193 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3612.inp" -scrdir="/scratch/" chk=000257193.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 000257193 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 4 18 19 7 30 31 5 6 7 8 10 9 11 12 20 13 21 14 22 15 23 16 24 17 25 16 26 17 27 28 29 1.2191 1.4928 1.0188 1.0163 1.3936 1.0071 1.0104 1.5294 1.5292 1.5653 1.3989 1.4069 1.4064 1.3993 1.3997 1.0933 1.395 1.0902 1.3952 1.092 1.3998 1.0922 1.3964 1.0888 1.4001 1.089 1.3996 1.0884 1.3965 1.0892 1.0881 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 18 7 7 30 2 2 2 5 5 6 4 4 8 4 4 9 1 1 3 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 30 31 31 5 6 7 6 7 7 8 10 10 9 11 11 3 4 4 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 110.6872 111.7967 108.1928 123.1146 118.8313 116.0015 108.1961 111.3405 106.683 107.0696 113.4748 110.1202 123.1893 117.3689 119.4272 118.3433 122.0931 119.5449 118.9315 124.066 116.598 120.0539 121.0094 118.9213 120.2005 119.9852 119.8063 120.3136 119.6017 120.0847 120.0255 120.3974 119.5681 120.409 119.508 120.0824 120.1273 119.9022 119.9688 120.094 119.8864 120.0195 120.3341 119.6312 120.0335 119.702 120.2129 120.0851 119.7534 120.0414 120.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 30 30 31 31 2 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 6 7 5 6 7 1 4 1 4 8 10 8 10 8 10 9 11 9 11 9 11 1 3 1 3 1 3 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 16 24 16 24 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 29 -45.8878 -163.2849 76.5409 -166.581 76.0219 -44.1522 -170.6311 16.3702 -7.5911 179.4102 128.4085 -52.9938 -111.4823 67.1154 10.2307 -171.1716 -175.3649 6.215 66.5571 -111.863 -57.2415 124.3383 -85.7048 86.8962 33.3443 -154.0547 153.339 -34.06 178.614 -2.8289 0.0438 178.601 -178.8238 1.2263 -0.1712 179.8789 -179.7054 -0.738 -1.2439 177.7236 179.7043 0.7985 1.3026 -177.6033 0.0144 179.7545 -178.5727 1.1674 0.3268 179.8564 -178.6425 0.8871 0.2402 -179.8622 -179.8102 0.0875 -0.45 179.9585 178.465 -1.1265 0.0533 179.9685 -179.6853 0.2299 0.5333 179.9952 -178.996 0.4658 -0.1804 179.9044 179.9221 0.0069 -0.4732 -179.9341 179.1166 -0.3444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7965 LenP2D= 26821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00290 0.00542 0.00745 0.01457 0.01517 0.01734 0.01803 0.02009 0.02062 0.02085 0.02089 0.02098 0.02107 0.02109 0.02109 0.02111 0.02117 0.02118 0.02123 0.02129 0.02130 0.02153 0.02191 0.03171 0.03997 0.06172 0.07969 0.09380 0.14294 0.15605 0.15742 0.15997 0.15998 0.15999 0.16000 0.16000 0.16003 0.16006 0.16021 0.16069 0.16123 0.16266 0.17084 0.19027 0.21976 0.22007 0.22013 0.22033 0.23434 0.23795 0.23890 0.25898 0.26294 0.28611 0.30195 0.31179 0.32967 0.34212 0.34614 0.34754 0.34831 0.34915 0.34935 0.34949 0.34996 0.35009 0.35113 0.36117 0.41372 0.41526 0.41988 0.42248 0.44123 0.44782 0.45029 0.45418 0.45692 0.45848 0.45910 0.45965 0.46078 0.46398 0.46472 0.46746 0.50190 0.78000 RFO step: Lambda=-2.99035967D-07. 1 2 3 0.00282903 0.00000387 0.00000000 0.00000235 0.00000116 0.00000116 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 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 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 2.39622 2.81473 1.94312 1.94435 2.61050 1.92703 1.92804 2.92366 2.92255 2.98348 2.67499 2.67988 2.68701 2.67649 2.67175 2.06816 2.66624 2.07200 2.66648 2.06906 2.67345 2.06743 2.67021 2.07109 2.67513 2.07095 2.67330 2.07130 2.66924 2.07120 2.07116 2.07054 1.92769 1.96690 1.93256 2.12310 2.06411 2.09487 1.88943 1.92587 1.84761 1.88940 1.94073 1.96941 2.14525 2.05860 2.07774 2.08938 2.12393 2.06958 2.12572 2.10956 2.04165 2.10033 2.09898 2.08327 2.10838 2.08847 2.08598 2.10493 2.07144 2.10680 2.10576 2.07903 2.09769 2.10140 2.08753 2.09420 2.09813 2.08957 2.09544 2.09733 2.09072 2.09513 2.10124 2.08782 2.09410 2.08462 2.09870 2.09985 2.08306 2.09948 2.10056 -0.94202 -3.00677 1.14029 -3.11369 1.10475 -1.03137 -3.08455 0.17601 0.00659 -3.01603 2.40759 -0.79534 -1.78778 1.29247 0.38500 -2.81793 -3.12463 0.04378 1.09380 -2.02098 -1.06179 2.10662 -1.16740 1.85639 0.88079 -2.37860 3.00769 -0.25170 3.07630 -0.10310 -0.00331 3.10048 -3.08370 0.06371 -0.00101 -3.13678 -3.13464 -0.02193 -0.01903 3.09368 3.13452 0.03302 0.01945 -3.08205 0.00286 3.13259 -3.10127 0.02845 0.00349 3.13457 -3.10926 0.02183 0.00581 -3.13983 3.14147 -0.00417 -0.00440 -3.13767 3.09667 -0.03660 0.00193 3.13837 -3.12775 0.00869 0.01187 3.13914 -3.11919 0.00809 -0.00623 3.14051 3.13942 0.00298 -0.01143 -3.13870 3.12180 -0.00546 0.00013 -0.00007 -0.00010 -0.00012 0.00000 -0.00004 -0.00008 -0.00009 -0.00003 -0.00001 -0.00007 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00008 -0.00001 -0.00006 -0.00002 -0.00011 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00004 0.00004 -0.00003 -0.00001 -0.00009 0.00006 0.00002 -0.00008 -0.00005 0.00013 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00022 -0.00010 -0.00015 -0.00006 -0.00007 -0.00022 -0.00018 -0.00028 -0.00003 -0.00020 0.00003 -0.00007 -0.00014 -0.00004 -0.00003 -0.00008 -0.00010 -0.00020 -0.00002 -0.00011 -0.00004 -0.00028 -0.00005 -0.00015 -0.00007 -0.00003 -0.00007 -0.00016 -0.00006 -0.00008 -0.00007 -0.00010 -0.00002 -0.00035 -0.00016 -0.00008 0.00021 -0.00025 0.00012 0.00015 0.00024 0.00001 -0.00028 0.00031 -0.00031 0.00004 -0.00021 0.00013 0.00008 -0.00010 -0.00040 0.00056 -0.00003 -0.00001 0.00004 -0.00005 -0.00013 0.00017 -0.00006 0.00006 0.00000 -0.00009 -0.00001 0.00010 0.00000 -0.00004 0.00004 -0.00004 0.00009 -0.00005 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00004 0.00001 0.00005 -0.00004 -0.00001 0.00035 0.00014 0.00032 0.00088 0.00067 0.00085 -0.00092 -0.00159 -0.00089 -0.00156 -0.00218 -0.00148 -0.00204 -0.00134 -0.00222 -0.00152 -0.00185 -0.00230 -0.00176 -0.00221 -0.00176 -0.00221 0.00224 0.00292 0.00203 0.00272 0.00215 0.00284 0.00043 0.00052 -0.00027 -0.00018 -0.00044 -0.00051 0.00024 0.00017 -0.00068 -0.00074 -0.00025 -0.00031 0.00078 0.00085 0.00034 0.00041 0.00012 0.00019 0.00003 0.00010 -0.00004 0.00010 0.00002 0.00017 -0.00006 -0.00001 0.00001 0.00006 -0.00015 -0.00033 -0.00022 -0.00040 0.00007 -0.00022 0.00000 -0.00029 0.00024 0.00005 0.00009 -0.00010 -0.00009 0.00019 -0.00015 0.00014 -0.00015 0.00005 0.00003 0.00022 0.00018 -0.00026 -0.00009 -0.00006 -0.00006 -0.00001 0.00005 -0.00007 0.00016 0.00003 0.00000 0.00013 0.00003 0.00008 0.00011 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00005 0.00002 0.00008 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00012 -0.00004 0.00013 -0.00004 -0.00023 0.00026 -0.00002 0.00005 -0.00016 0.00013 0.00005 -0.00006 0.00019 -0.00014 -0.00008 -0.00023 0.00020 0.00003 -0.00025 -0.00001 0.00033 0.00002 0.00000 -0.00003 -0.00002 -0.00011 0.00013 0.00006 -0.00001 -0.00005 0.00000 -0.00008 0.00006 0.00002 -0.00006 0.00004 -0.00002 0.00006 -0.00004 -0.00001 0.00006 -0.00005 -0.00004 0.00007 -0.00003 -0.00002 0.00006 -0.00004 0.00006 -0.00002 -0.00004 0.00138 0.00120 0.00134 0.00132 0.00115 0.00129 0.00052 -0.00011 0.00041 -0.00022 -0.00078 -0.00143 -0.00066 -0.00131 -0.00061 -0.00126 -0.00046 -0.00030 -0.00054 -0.00038 -0.00067 -0.00051 0.00044 0.00105 0.00035 0.00096 0.00052 0.00112 -0.00019 -0.00022 0.00047 0.00044 0.00009 0.00029 -0.00052 -0.00032 0.00007 -0.00003 -0.00008 -0.00018 -0.00019 0.00029 -0.00003 0.00045 -0.00009 -0.00002 -0.00006 0.00001 0.00018 -0.00015 0.00029 -0.00005 0.00020 0.00017 -0.00001 -0.00003 0.00004 0.00024 -0.00045 -0.00026 -0.00024 0.00009 -0.00031 0.00001 -0.00017 -0.00020 0.00017 0.00014 0.00018 -0.00014 0.00021 -0.00012 0.00006 0.00009 -0.00014 -0.00011 0.00030 -0.00005 -0.00019 -0.00021 -0.00011 -0.00008 -0.00017 -0.00025 -0.00012 0.00000 -0.00020 0.00016 -0.00004 -0.00005 0.00007 -0.00006 -0.00007 -0.00008 -0.00023 -0.00003 -0.00011 -0.00005 -0.00031 -0.00004 -0.00009 -0.00005 0.00004 -0.00006 -0.00013 -0.00004 -0.00006 -0.00004 -0.00022 -0.00006 -0.00021 -0.00019 -0.00030 0.00048 -0.00027 0.00017 -0.00001 0.00037 0.00006 -0.00034 0.00049 -0.00045 -0.00004 -0.00043 0.00033 0.00011 -0.00035 -0.00041 0.00089 0.00000 -0.00001 0.00001 -0.00007 -0.00023 0.00030 0.00000 0.00005 -0.00005 -0.00008 -0.00010 0.00016 0.00003 -0.00010 0.00008 -0.00005 0.00015 -0.00009 0.00000 0.00008 -0.00007 -0.00002 0.00008 -0.00006 0.00002 0.00001 -0.00003 0.00011 -0.00006 -0.00005 0.00173 0.00134 0.00166 0.00221 0.00182 0.00214 -0.00040 -0.00170 -0.00048 -0.00178 -0.00296 -0.00291 -0.00270 -0.00265 -0.00283 -0.00277 -0.00232 -0.00260 -0.00231 -0.00259 -0.00243 -0.00272 0.00267 0.00397 0.00238 0.00367 0.00267 0.00396 0.00024 0.00030 0.00020 0.00026 -0.00035 -0.00022 -0.00028 -0.00015 -0.00061 -0.00077 -0.00033 -0.00049 0.00059 0.00114 0.00031 0.00086 0.00002 0.00017 -0.00003 0.00011 0.00014 -0.00005 0.00031 0.00012 0.00014 0.00017 0.00000 0.00003 -0.00010 -0.00009 -0.00067 -0.00066 -0.00017 -0.00013 -0.00031 -0.00027 0.00007 -0.00015 0.00026 0.00004 0.00009 0.00005 0.00006 0.00002 -0.00009 0.00013 -0.00010 0.00012 2.39651 2.81468 1.94293 1.94414 2.61038 1.92695 1.92786 2.92341 2.92243 2.98348 2.67479 2.68004 2.68697 2.67644 2.67182 2.06810 2.66617 2.07193 2.66625 2.06903 2.67334 2.06738 2.66991 2.07105 2.67504 2.07090 2.67335 2.07124 2.66911 2.07116 2.07110 2.07049 1.92747 1.96684 1.93235 2.12291 2.06382 2.09535 1.88916 1.92604 1.84760 1.88977 1.94080 1.96908 2.14574 2.05815 2.07770 2.08894 2.12426 2.06968 2.12537 2.10916 2.04254 2.10033 2.09897 2.08328 2.10831 2.08824 2.08627 2.10493 2.07149 2.10675 2.10568 2.07893 2.09785 2.10143 2.08742 2.09427 2.09808 2.08971 2.09535 2.09732 2.09080 2.09505 2.10122 2.08790 2.09404 2.08464 2.09871 2.09982 2.08317 2.09941 2.10051 -0.94030 -3.00542 1.14195 -3.11148 1.10658 -1.02923 -3.08495 0.17431 0.00611 -3.01781 2.40463 -0.79825 -1.79048 1.28982 0.38218 -2.82070 -3.12695 0.04117 1.09149 -2.02357 -1.06422 2.10390 -1.16472 1.86036 0.88317 -2.37493 3.01036 -0.24774 3.07653 -0.10280 -0.00311 3.10074 -3.08405 0.06349 -0.00129 -3.13693 -3.13525 -0.02270 -0.01936 3.09319 3.13511 0.03416 0.01976 -3.08118 0.00289 3.13275 -3.10131 0.02856 0.00363 3.13452 -3.10895 0.02195 0.00594 -3.13967 3.14147 -0.00414 -0.00451 -3.13776 3.09600 -0.03725 0.00176 3.13824 -3.12806 0.00842 0.01194 3.13899 -3.11893 0.00813 -0.00614 3.14056 3.13948 0.00300 -0.01152 -3.13857 3.12170 -0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000033 0.008976 0.002829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.762823e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 4 18 19 7 30 31 5 6 7 8 10 9 11 12 20 13 21 14 22 15 23 16 24 17 25 16 26 17 27 28 29 1.268 1.4895 1.0283 1.0289 1.3814 1.0197 1.0203 1.5471 1.5465 1.5788 1.4155 1.4181 1.4219 1.4163 1.4138 1.0944 1.4109 1.0965 1.411 1.0949 1.4147 1.094 1.413 1.096 1.4156 1.0959 1.4147 1.0961 1.4125 1.096 1.096 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 4 4 18 7 7 30 2 2 2 5 5 6 4 4 8 4 4 9 1 1 3 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 30 31 31 5 6 7 6 7 7 8 10 10 9 11 11 3 4 4 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 110.4484 112.695 110.7275 121.6448 118.2651 120.027 108.2561 110.3443 105.8602 108.2549 111.1958 112.839 122.9135 117.9491 119.0459 119.7124 121.6922 118.5781 121.7949 120.8691 116.9779 120.3399 120.2626 119.3625 120.8012 119.6606 119.5176 120.6036 118.685 120.7105 120.6512 119.1198 120.1889 120.4014 119.6065 119.9886 120.214 119.7233 120.0599 120.1681 119.7896 120.0419 120.3923 119.6232 119.9828 119.44 120.2466 120.3127 119.3505 120.2913 120.3531 -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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 30 30 31 31 2 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 6 7 5 6 7 1 4 1 4 8 10 8 10 8 10 9 11 9 11 9 11 1 3 1 3 1 3 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 16 24 16 24 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 -53.9741 -172.2751 65.334 -178.4012 63.2977 -59.0932 -176.7318 10.0847 0.3778 -172.8057 137.9448 -45.5699 -102.432 74.0533 22.0591 -161.4555 -179.0283 2.5082 62.6699 -115.7936 -60.8361 120.7005 -66.887 106.3636 50.4656 -136.2838 172.3278 -14.4216 176.2587 -5.9069 -0.1899 177.6445 -176.6828 3.6503 -0.0576 -179.7245 -179.6014 -1.2565 -1.0902 177.2547 179.5949 1.892 1.1146 -176.5883 0.164 179.4839 -177.6898 1.6301 0.1997 179.5979 -178.1475 1.2506 0.3328 -179.8992 179.9929 -0.2391 -0.2522 -179.7751 177.4262 -2.0967 0.1105 179.8154 -179.2068 0.4981 0.6799 179.8596 -178.7162 0.4635 -0.3572 179.9381 179.8754 0.1706 -0.6551 -179.8343 178.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164387 0.000000 2.252164 3.202775 0.000000 2.464578 1.492843 2.519069 0.000000 2.964035 2.448171 3.807375 1.529394 0.000000 3.656483 2.495734 2.832451 1.529237 2.459806 0.000000 1.219106 2.453638 1.393632 1.565287 2.587741 2.536830 0.000000 2.824229 3.615201 4.228472 2.576490 1.398903 3.505832 2.939802 0.000000 4.024796 3.795400 3.158734 2.521613 3.038126 1.406372 3.034094 3.639597 0.000000 4.313824 2.901917 4.997636 2.509303 1.406861 3.027923 3.873702 2.422823 3.721032 0.000000 4.827711 2.826822 3.713605 2.563282 3.498690 1.399301 3.665189 4.728311 2.424197 3.617902 0.000000 4.112551 4.743131 5.622985 3.851311 2.424298 4.645223 4.337044 1.399677 4.670828 2.791130 5.765102 0.000000 5.366222 4.922517 4.186148 3.813525 4.312459 2.428556 4.339939 4.926433 1.395049 4.743542 2.798272 5.811790 0.000000 5.245090 4.224078 6.219180 3.806048 2.430498 4.296534 5.014667 2.798412 4.735129 1.395212 4.897109 2.417805 5.658835 0.000000 5.992837 4.224934 4.618904 3.842945 4.650015 2.424368 4.803048 5.778176 2.793371 4.665600 1.399758 6.723494 2.418901 5.797200 0.000000 5.166938 4.993044 6.484375 4.334932 2.807104 4.970258 5.204640 2.426475 5.141518 2.421541 5.839825 1.396430 6.139138 1.399619 6.736083 0.000000 6.220306 5.097829 4.817695 4.333891 4.984865 2.805251 5.078845 5.865645 2.422227 5.150328 2.425681 6.749491 1.400104 6.139858 1.396482 6.873976 0.000000 3.115477 1.018786 3.760832 2.083520 2.553822 3.367814 2.791241 3.514003 4.570684 2.969750 3.806026 4.517584 5.783801 4.107468 5.204803 4.765850 6.049574 0.000000 3.314162 1.016283 2.888107 2.094777 3.343748 2.856375 2.547287 4.413102 4.138102 3.900954 3.003448 5.630259 5.175435 5.236916 4.326159 5.977079 5.253845 1.648416 0.000000 2.154129 3.946629 3.768813 2.820766 2.174379 3.789718 2.562317 1.093256 3.764262 3.422766 5.124979 2.152753 5.082912 3.891270 6.158933 3.408019 6.146303 3.857891 4.557856 0.000000 3.581916 4.162742 3.150050 2.707250 2.928313 2.167739 2.848561 3.091904 1.090237 3.856818 3.412796 4.098128 2.155644 4.702047 3.883366 4.805156 3.408815 4.767745 4.563151 3.019217 0.000000 4.847650 2.673514 5.157155 2.680810 2.165505 2.922022 4.212145 3.411064 3.866303 1.091981 3.071176 3.883109 4.722922 2.160204 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-0.12603 0.29599 -0.10524 -0.20799 0.25678 0.00276 -0.27131 -0.28867 -0.02992 0.05220 -0.00658 0.04870 0.08194 -0.25873 0.01365 0.21808 -0.08258 0.26571 0.13369 0.14815 -0.18382 -0.00641 -0.16901 0.11168 -0.14291 -0.39579 -0.52498 0.03818 -0.04705 -0.04583 -0.46670 0.75676 0.01268 -1.57588 -1.04452 0.23101 1.33019 -0.01496 -0.25717 -0.09411 -0.34093 -0.32414 0.89036 0.79255 -0.87847 0.14425 -0.01434 -0.13748 -0.03093 -0.10069 0.03371 0.00559 0.37204 0.11204 -0.13833 0.34973 0.05898 0.04617 0.28193 0.04278 -0.00811 0.22917 0.57585 -0.14013 -0.30216 0.09238 0.59971 -0.14786 -0.06798 -0.01038 0.02827 0.02876 0.00749 0.00541 -0.00892 -0.02525 0.01067 -0.02886 -0.00572 -0.01402 -0.01402 0.00849 -0.01949 0.02941 -0.01677 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 1.13241 0.85926 0.96844 0.83802 1.18599 1.17057 1.06357 0.31730 0.34298 0.34272 1.15940 0.83089 0.84088 0.82485 0.96954 1.10880 0.97954 0.16837 0.42798 0.30516 1.15913 0.83123 0.82606 0.73742 0.97255 1.04016 1.13297 0.17224 0.29013 0.46319 1.17434 0.81370 0.72487 0.64104 0.90920 0.86713 0.80141 0.07586 0.05964 -0.00608 1.17435 0.81386 0.75092 0.40665 0.84190 0.86411 0.89888 -0.02327 -0.02561 -0.08193 1.17437 0.81382 0.75099 0.42074 0.84557 0.82502 0.93058 0.01307 0.06723 -0.18100 1.17455 0.81392 0.78866 0.27552 0.83839 0.87611 0.77016 0.02277 0.14340 0.16636 1.17435 0.81396 0.75168 0.56400 0.86036 0.88513 0.88679 0.10633 0.17194 0.19131 1.17434 0.81397 0.75142 0.52755 0.87553 0.82746 0.93288 0.12512 0.15478 0.17127 1.17435 0.81398 0.75269 0.53839 0.87592 0.85548 0.90020 0.12191 0.09971 0.22586 1.17435 0.81401 0.75033 0.54909 0.86330 0.81938 0.94969 0.10201 0.16750 0.24110 1.17438 0.81408 0.75408 0.52085 0.87063 0.85882 0.89453 0.14007 0.06742 0.16171 1.17438 0.81410 0.75489 0.52118 0.86480 0.81945 0.93967 0.08507 0.15927 0.11029 1.17437 0.81410 0.75382 0.51911 0.86637 0.87214 0.88725 0.07823 0.18657 0.09038 1.17438 0.81409 0.75452 0.51918 0.86743 0.81854 0.93530 0.12562 0.15973 0.05503 1.17439 0.81413 0.75555 0.52532 0.87524 0.86553 0.87980 0.17631 0.13152 0.04755 1.17439 0.81413 0.75489 0.53024 0.87692 0.82705 0.91787 0.17366 0.20802 -0.02701 0.50193 0.20234 0.50871 0.21873 0.51166 0.21043 0.51849 0.23314 0.51571 0.22140 0.51337 0.19891 0.51978 0.25192 0.51922 0.24963 0.51991 0.25313 0.51945 0.24996 0.51998 0.25033 0.51928 0.24843 0.49536 0.16929 0.49435 0.18148 2.9900 -0.2000 0.3714 3.0196 -90.6787 -98.7259 -93.0586 7.9558 -0.8406 2.1705 3.4757 -4.5715 1.0958 7.9558 -0.8406 2.1705 3.4454 -14.7435 -13.3285 25.8170 -26.4452 -13.0423 1.8708 -1.5706 10.2495 -8.4622 -2724.1867 -1465.7212 -737.8096 16.0303 -90.5472 110.2177 57.7600 -122.2265 56.5054 -605.8290 -537.8427 -335.7190 9.1609 -102.0974 -11.7139 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994001 0.000000 2.315607 3.374562 0.000000 2.480880 1.489489 2.525801 0.000000 3.007292 2.460894 3.715869 1.547134 0.000000 3.781257 2.492410 2.832052 1.546548 2.506880 0.000000 1.268023 2.448774 1.381417 1.578790 2.579239 2.603810 0.000000 3.048432 3.695097 4.014254 2.603344 1.415544 3.487828 2.944832 0.000000 4.340286 3.820034 3.088348 2.567787 3.082717 1.421906 3.177109 3.575179 0.000000 4.264719 2.874552 4.983607 2.541918 1.418129 3.159931 3.869819 2.442152 3.852473 0.000000 4.866906 2.815555 3.794993 2.588307 3.585265 1.416337 3.713459 4.759742 2.440194 3.813053 0.000000 4.315193 4.834732 5.413399 3.893812 2.454494 4.652744 4.350146 1.413829 4.616279 2.818296 5.831553 0.000000 5.697875 4.953527 4.153289 3.873244 4.384143 2.463145 4.496083 4.877763 1.410915 4.923736 2.822171 5.768050 0.000000 5.243694 4.239312 6.166001 3.853011 2.457551 4.413781 5.021735 2.823838 4.836902 1.411038 5.089645 2.441893 5.810269 0.000000 6.110657 4.229018 4.703451 3.888306 4.752799 2.459779 4.891452 5.804259 2.818037 4.894631 1.414728 6.782041 2.441171 6.024086 0.000000 5.271245 5.060653 6.350830 4.388617 2.843928 5.037183 5.221468 2.453056 5.164627 2.449189 5.975884 1.413017 6.189711 1.414651 6.883169 0.000000 6.466019 5.124461 4.856418 4.397757 5.086254 2.851406 5.215582 5.862470 2.450486 5.377640 2.453278 6.764815 1.415619 6.352259 1.412502 6.987533 0.000000 2.768144 1.028257 3.824464 2.084717 2.620407 3.390384 2.685644 3.672103 4.618507 2.998705 3.834381 4.708427 5.843922 4.202028 5.248211 4.932469 6.111790 0.000000 3.284545 1.028906 3.236031 2.111827 3.386785 2.764631 2.664463 4.554573 4.111503 3.866270 2.793694 5.776140 5.113889 5.248775 4.130470 6.070896 5.127103 1.692587 0.000000 2.543274 4.037624 3.469585 2.832235 2.182432 3.718821 2.567547 1.094422 3.637691 3.438711 5.094403 2.171193 4.961059 3.917679 6.112036 3.438477 6.065342 4.012867 4.738685 0.000000 4.011587 4.203344 3.022461 2.758919 2.941551 2.183363 3.023749 2.980054 1.096458 3.930890 3.435467 3.981025 2.171934 4.737737 3.914033 4.762096 3.440113 4.824403 4.611184 2.853912 0.000000 4.710159 2.569320 5.219576 2.700511 2.168057 3.109707 4.196889 3.428287 4.067782 1.094898 3.345957 3.913122 4.995884 2.183538 4.429341 3.445721 5.157566 2.843049 3.460958 4.336836 4.417590 0.000000 4.967709 2.402237 4.218022 2.784862 3.811950 2.170493 3.961076 5.132906 3.430225 3.848464 1.094036 6.188924 3.915449 5.174031 2.180588 6.213036 3.443893 3.380823 2.249466 5.539908 4.337734 3.146945 0.000000 4.795887 5.787219 5.939440 4.775362 3.443720 5.519957 4.969163 2.175115 5.303973 3.914224 6.772762 1.095976 6.411939 3.436944 7.673635 2.178503 7.526670 5.614086 6.689897 2.492064 4.506180 5.009016 7.191423 0.000000 6.335078 5.936526 4.761884 4.740940 5.088168 3.452140 5.194753 5.330228 2.173694 5.672502 3.917965 6.091990 1.095899 6.397364 3.436508 6.589414 2.181549 6.777880 6.129143 5.318938 2.494578 5.872357 5.011014 6.586269 0.000000 6.231301 4.888287 7.125845 4.715881 3.447636 5.155566 5.991870 3.919908 5.637907 2.174673 5.604392 3.437177 6.472673 1.096085 6.445106 2.180638 6.850248 4.850511 5.867396 5.013709 5.656347 2.514780 5.582974 4.345864 7.075396 0.000000 6.986137 4.837396 5.598213 4.763003 5.647488 3.448025 5.795545 6.785168 3.913993 5.628734 2.176151 7.731861 3.436629 6.741751 1.096032 7.718785 2.178024 5.846282 4.623798 7.140302 5.009859 4.999231 2.506880 8.662077 4.345811 7.032219 0.000000 6.270206 6.120899 7.407327 5.484408 3.939936 6.087265 6.286428 3.446455 6.133193 3.443528 6.989311 2.181299 7.071173 2.183480 7.827359 1.096010 7.874580 5.947649 7.138522 4.342133 5.692451 4.354683 7.225556 2.512916 7.382959 2.516568 8.636529 0.000000 7.530533 6.187612 5.821927 5.493418 6.141649 3.947086 6.275138 6.872140 3.444113 6.365199 3.447231 7.704152 2.183848 7.258856 2.181701 7.884140 1.095680 7.184239 6.146102 7.066709 4.344869 6.117671 4.350762 8.428368 2.517230 7.685202 2.513920 8.713180 0.000000 3.234671 3.600038 1.019740 2.694235 3.950428 2.404576 2.103882 4.383808 2.488434 5.098739 3.217406 5.749538 3.326527 6.311704 3.902034 6.591276 3.950775 4.269774 3.396834 3.965190 2.674200 5.234841 3.816258 6.328942 3.959300 7.217588 4.803343 7.647954 4.869661 0.000000 2.539000 4.183458 1.020274 3.457798 4.560409 3.849936 2.069816 4.675250 4.002929 5.877465 4.764631 6.041694 4.984798 7.012441 5.615855 7.087955 5.713506 4.490305 3.957081 3.957247 3.814092 6.156373 5.142354 6.440478 5.479091 8.001961 6.474204 8.117535 6.619932 1.766944 0.000000 0.6494430 0.3935916 0.3188044 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= 195 195 195 195 196 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7946 LenP2D= 26719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.36D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.336292341017 -725.342171028590 -0.005878687573 -725.551671463031 -0.209500434441 -725.483088857171 0.068582605860 -725.644928513568 -0.161839656397 -725.657947407640 -0.013018894072 -725.658309280755 -0.000361873115 -725.658474752837 -0.000165472082 -725.658479522221 -0.000004769384 -725.658293119692 0.000186402529 -725.658293432922 -0.000000313231 -725.658293573318 -0.000000140396 -725.658293790977 -0.000000217659 -725.658293806435 -0.000000015458 -725.658293807155 -0.000000000721 -725.658293807321 -0.000000000165 -725.658293807310 0.000000000010 -725.658293807365 -0.000000000054 -725.658293807 18 7.227552276682e+02 -4.020012888863e+03 1.406635739802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17636364e+00 -7.86686039e-02 1.46120247e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054612767 0.036888604 -0.024078867 -0.001365295 -0.003529478 -0.003347894 0.002052892 -0.007823877 0.003001792 0.004172520 0.001703393 0.003209737 0.004252531 0.007861111 0.003285667 -0.005516962 0.005649512 0.002295202 0.046400259 -0.021076099 0.017592804 0.000632627 0.007076309 -0.012075933 -0.001626479 0.001468768 -0.004912561 0.004626479 -0.001175000 0.008048747 -0.000380728 0.002581910 0.010419820 -0.004103156 0.000814199 -0.007361880 0.001776946 -0.002880085 -0.009729655 -0.002279982 -0.006586723 0.005780662 0.004985633 -0.003472531 0.007710751 -0.008794312 -0.006015005 -0.002519961 0.009132708 -0.006886146 -0.001092202 -0.009868942 -0.000304409 0.000750157 0.011711511 0.005392478 0.004656957 -0.000197107 -0.001270422 0.001942519 -0.002317957 0.001641004 -0.003270453 0.001513590 0.000454833 0.001424141 -0.002784441 0.002465278 -0.000067648 -0.002535095 0.000756864 -0.004009781 0.001260306 -0.001544341 -0.004276062 -0.001222789 -0.003958835 0.003030606 0.002541428 -0.001614283 0.003644724 -0.004390892 -0.003112988 -0.001303205 0.004019355 -0.003150631 -0.000515764 0.006876058 -0.009915629 0.005056994 -0.003957938 0.009562218 -0.003289415 0.054612767 0.010329843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.668476669127 -725.668662386416 -0.000185717289 -725.668661265241 0.000001121175 -725.668663370229 -0.000002104988 -725.668578022925 0.000085347304 -725.668578218244 -0.000000195319 -725.668578207847 0.000000010397 -725.668578403228 -0.000000195381 -725.668578420653 -0.000000017425 -725.668578421680 -0.000000001026 -725.668578421759 -0.000000000079 -725.668578421772 -0.000000000013 -725.668578422 12 7.219502517556e+02 -3.994003066981e+03 1.394098193126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 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 -18.733409 -14.024610 -13.988887 -10.004126 -9.964027 -9.924488 -9.914400 -9.913506 -9.913147 -9.912225 -9.912157 -9.909636 -9.899996 -9.899423 -9.899131 -9.897925 -9.895029 -0.947814 -0.835902 -0.823666 -0.779936 -0.767059 -0.703037 -0.680940 -0.672337 -0.666814 -0.620019 -0.558264 -0.552325 -0.542128 -0.536514 -0.512553 -0.494382 -0.479367 -0.457025 -0.437211 -0.432554 -0.420206 -0.403951 -0.395220 -0.388188 -0.378517 -0.377415 -0.366338 -0.361946 -0.348275 -0.343382 -0.328728 -0.319988 -0.310134 -0.304626 -0.293660 -0.292388 -0.238957 -0.237232 -0.231637 -0.219405 -0.218382 -0.206845 -0.187570 -0.051976 -0.046743 -0.034069 -0.027277 -0.025531 0.055567 0.078955 0.083399 0.094243 0.101714 0.106170 0.108746 0.122200 0.128534 0.130184 0.136147 0.140313 0.143550 0.160042 0.165219 0.170027 0.172054 0.183009 0.189856 0.205901 0.215484 0.222722 0.233235 0.241610 0.245399 0.257639 0.266579 0.269697 0.277130 0.284362 0.290049 0.298618 0.324629 0.326345 0.339545 0.341412 0.343981 0.349810 0.351112 0.361219 0.367445 0.373277 0.374245 0.382996 0.394878 0.396658 0.400881 0.406599 0.411168 0.425326 0.429396 0.429939 0.435665 0.443610 0.450335 0.460100 0.476946 0.484602 0.497030 0.498639 0.505308 0.516481 0.534633 0.550496 0.560581 0.568297 0.581883 0.594144 0.610834 0.613901 0.625668 0.633551 0.643940 0.654800 0.671673 0.685252 0.711299 0.715145 0.728654 0.757356 0.770918 0.809000 0.816249 0.844786 0.877436 0.889864 0.903839 0.912375 0.921402 0.924992 0.947142 0.960618 0.970450 0.977073 0.992361 0.999971 1.029403 1.035400 1.058317 1.082453 1.106915 1.134062 1.157538 1.171974 1.191868 1.226395 1.269596 1.296692 1.318034 1.336517 1.372712 1.407613 1.494219 1.514771 1.554629 1.764062 22.292382 22.385101 22.491598 22.548448 22.553430 22.567502 22.586212 22.642256 22.678697 22.689656 22.698072 22.714005 22.771684 22.792859 31.454114 31.516269 41.583266 29.117239 22.045407 22.047938 15.957285 15.958172 15.954256 15.955689 15.955515 15.956283 15.954528 15.954159 15.954521 15.955897 15.955669 15.955893 15.954369 15.954240 2.454436 1.961828 1.893378 1.538541 1.520995 1.622446 1.611354 1.644184 1.608691 1.657922 1.535099 1.516825 1.509089 1.502420 1.505236 1.356642 1.057332 1.133236 1.272686 1.447969 1.406058 1.341665 1.400170 1.324821 1.233660 1.549986 1.281320 1.465200 1.897273 1.437908 1.184501 1.214633 1.286358 1.345619 1.429545 1.419624 1.288547 1.498991 1.551460 1.478926 1.448164 1.562909 1.990421 1.418036 1.383811 1.767931 1.599647 1.682948 1.369767 1.432616 1.612128 1.282267 1.435125 1.362964 1.256030 1.174801 1.221379 1.296610 1.228785 1.171499 1.252825 1.296778 1.543976 1.629975 1.395257 1.698077 1.955648 1.591733 1.324334 0.924238 1.177219 1.327528 1.231054 1.141160 1.378797 1.379405 1.483141 1.520957 1.488078 1.376207 1.591605 1.571838 1.623871 1.536261 1.811050 1.936906 1.505256 1.933884 1.565975 1.752576 1.488266 1.599966 1.956631 1.744675 1.634778 1.797246 1.860606 1.966527 1.786574 2.052194 1.929281 2.377438 1.903618 2.144338 2.156914 1.797878 2.802945 2.223796 2.241629 2.363393 2.399407 1.987411 1.772634 1.823219 2.070080 2.258096 2.108420 2.857874 2.694375 2.840207 1.895536 2.220355 1.980995 2.248810 2.538035 2.504271 2.793813 2.487100 2.454672 2.699979 2.600853 2.700899 2.631973 2.841737 2.818087 2.854756 2.924603 2.963904 2.915086 2.900206 2.938763 2.933696 2.947799 2.991700 3.008940 3.093368 3.028072 2.797556 2.795247 2.628946 2.557039 2.778911 2.568900 2.627464 2.786970 2.846205 2.988568 3.390874 3.074121 2.886527 3.076430 2.963957 3.633639 5.185352 57.410191 57.405329 57.398562 57.412090 57.406532 57.406416 57.404344 57.397090 57.398819 57.399482 57.397952 57.394252 57.381214 57.385351 80.075289 80.070706 105.842114 7.219502517556D+02 PT2846.500S 2018-02-23T08:09:58.000+01:00 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.221274 -0.615406 -0.625068 -0.061095 0.380141 0.339616 0.130147 -0.405857 -0.354311 -0.358477 -0.430753 -0.256581 -0.243100 -0.242338 -0.223831 -0.245341 -0.250157 0.295735 0.272564 0.277914 0.248377 0.262893 0.287718 0.228295 0.231148 0.226956 0.230581 0.229692 0.232291 0.335350 0.324171 0.00000 -9.92449 -9.91440 -9.91351 -9.91315 -9.91222 -9.91216 -9.90964 -9.90000 -9.89942 -9.89913 -9.89793 -9.89503 -0.94781 -0.83590 -0.82367 -0.77994 -0.76706 -0.70304 -0.68094 -0.67234 -0.66681 -0.62002 -0.55826 -0.55233 -0.54213 -0.53651 -0.51255 -0.49438 -0.47937 -0.45703 -0.43721 -0.43255 -0.42021 -0.40395 -0.39522 -0.38819 -0.37852 -0.37741 -0.36634 -0.36195 -0.34827 -0.34338 -0.32873 -0.31999 -0.31013 -0.30463 -0.29366 -0.29239 -0.23896 -0.23723 -0.23164 -0.21940 -0.21838 -0.20685 -0.18757 -0.05198 -0.04674 -0.03407 -0.02728 -0.02553 0.05557 0.07895 0.08340 0.09424 0.10171 0.10617 0.10875 0.12220 0.12853 0.13018 0.13615 0.14031 0.14355 0.16004 0.16522 0.17003 0.17205 0.18301 0.18986 0.20590 0.21548 0.22272 0.23324 0.24161 0.24540 0.25764 0.26658 0.26970 0.27713 0.28436 0.29005 0.29862 0.32463 0.32634 0.33955 0.34141 0.34398 0.34981 0.35111 0.36122 0.36744 0.37328 0.37424 0.38300 0.39488 0.39666 0.40088 0.40660 0.41117 0.42533 0.42940 0.42994 0.43566 0.44361 0.45033 0.46010 0.47695 0.48460 0.49703 0.49864 0.50531 0.51648 0.53463 0.55050 0.56058 0.56830 0.58188 0.59414 0.61083 0.61390 0.62567 0.63355 0.64394 0.65480 0.67167 0.68525 0.71130 0.71514 0.72865 0.75736 0.77092 0.80900 0.81625 0.84479 0.87744 0.88986 0.90384 0.91238 0.92140 0.92499 0.94714 0.96062 0.97045 0.97707 0.99236 0.99997 1.02940 1.03540 1.05832 1.08245 1.10692 1.13406 1.15754 1.17197 1.19187 1.22640 1.26960 1.29669 1.31803 1.33652 1.37271 1.40761 1.49422 1.51477 1.55463 1.76406 22.29238 22.38510 22.49160 22.54845 22.55343 22.56750 22.58621 22.64226 22.67870 22.68966 22.69807 22.71400 22.77168 22.79286 31.45411 31.51627 41.58327 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 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 -18.73341 -14.02461 -13.98889 -10.00413 -9.96403 -9.92449 -9.91440 -9.91351 -9.91315 -9.91222 -9.91216 -9.90964 -9.90000 -9.89942 -9.89913 -9.89793 -9.89503 -0.94781 -0.83590 -0.82367 -0.77994 -0.76706 -0.70304 -0.68094 -0.67234 -0.66681 -0.62002 -0.55826 -0.55233 -0.54213 -0.53651 -0.51255 -0.49438 -0.47937 -0.45703 -0.43721 -0.43255 -0.42021 -0.40395 -0.39522 -0.38819 -0.37852 -0.37741 -0.36634 -0.36195 -0.34827 -0.34338 -0.32873 -0.31999 -0.31013 -0.30463 -0.29366 -0.29239 -0.23896 -0.23723 -0.23164 -0.21940 -0.21838 -0.20685 -0.18757 -0.05198 -0.04674 -0.03407 -0.02728 -0.02553 0.05557 0.07895 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 1.13251 0.85918 0.97190 0.85921 1.13002 1.15358 1.09561 0.31670 0.33913 0.39766 1.15938 0.83097 0.83548 0.83329 0.96084 1.13693 0.95970 0.17290 0.46501 0.27623 1.15914 0.83125 0.82630 0.73660 0.98651 1.02024 1.13270 0.19166 0.26115 0.46816 1.17438 0.81373 0.72437 0.65304 0.89663 0.86065 0.80090 0.07496 0.05418 -0.00608 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0.87426 0.81963 0.90837 0.16896 0.20934 -0.02260 0.49537 0.19948 0.50233 0.22560 0.51561 0.23532 0.51559 0.22715 0.51242 0.22191 0.51372 0.21501 0.51633 0.26029 0.51576 0.25530 0.51632 0.26123 0.51590 0.25704 0.51616 0.25796 0.51561 0.25406 0.48571 0.16528 0.48849 0.18323 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.255510 -0.630718 -0.613704 -0.046783 0.401703 0.337870 0.130124 -0.393731 -0.380791 -0.364998 -0.415980 -0.246059 -0.235226 -0.230586 -0.223947 -0.243596 -0.243886 0.305154 0.272075 0.249071 0.257260 0.265671 0.271277 0.223373 0.228938 0.222446 0.227059 0.225879 0.230332 0.349006 0.328278 0.00000 1.39456095e+00 -3.00053272e-01 -9.77420948e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5446 -0.7627 -0.2484 3.6342 -91.4925 -101.8151 -90.4211 9.3104 0.0479 0.5144 3.0838 -7.2388 4.1551 9.3104 0.0479 0.5144 7.0257 -27.2018 -17.6961 31.7387 -37.6189 -14.5274 2.2132 2.3579 -0.4987 -6.4675 -2802.5459 -1515.7076 -760.4481 30.3230 -93.5789 149.4125 10.3971 -112.3142 37.5980 -632.0687 -546.0384 -330.2773 -0.3500 -96.2593 -1.2747 0 -725.6685784 8.658E-9 5.61E-5 2.2926935,-5.3819027,3.0892091,6.9220902,0.035643,0.3824393 C01 [X(C14H14N2O1)] 1.3945609 -0.3000533 -0.0977421 @ -0.000094400 0.000077396 -0.000036219 0.000011545 0.000121581 -0.000027517 0.000089848 0.000113323 -0.000079754 -0.000159628 -0.000104253 -0.000000317 0.000040909 0.000091347 -0.000064207 0.000049499 0.000007861 0.000029519 0.000237054 -0.000128727 0.000127438 0.000011469 -0.000007455 0.000053001 -0.000017485 -0.000002366 -0.000028375 -0.000048985 -0.000048616 -0.000004423 0.000064264 -0.000033523 0.000000074 -0.000053612 -0.000068108 0.000060903 0.000005637 0.000007735 0.000024158 0.000056459 0.000037609 0.000031191 -0.000026295 0.000006074 -0.000038268 0.000032729 0.000071583 -0.000063484 -0.000049081 0.000031891 0.000007324 0.000088896 -0.000059501 -0.000003598 -0.000093703 -0.000056465 -0.000039330 -0.000006836 -0.000007748 0.000013345 -0.000006336 0.000000381 0.000035165 -0.000006443 -0.000006084 -0.000007979 -0.000023408 -0.000020360 -0.000022890 0.000015181 0.000006599 0.000011733 0.000002610 -0.000003570 0.000021493 -0.000003556 0.000017852 -0.000020256 -0.000000203 -0.000002858 -0.000025200 0.000011866 0.000022429 0.000009949 -0.000020813 0.000001452 -0.000003687 -0.000051946 0.000004260 0.000015814 -0.000055236 -0.000069735 0.000024398 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000257193 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4290.inp" -scrdir="/scratch/" chk=000257193-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 000257193 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000212 0.000076 0.100158 0.030993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.636288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.2860375195 198 464 198 60 60 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 31 31 31 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994001 0.000000 2.315608 3.374562 0.000000 2.480881 1.489489 2.525802 0.000000 3.007291 2.460894 3.715869 1.547134 0.000000 3.781257 2.492409 2.832052 1.546548 2.506880 0.000000 1.268023 2.448774 1.381418 1.578791 2.579239 2.603810 0.000000 3.048432 3.695096 4.014254 2.603344 1.415543 3.487828 2.944832 0.000000 4.340286 3.820034 3.088347 2.567787 3.082717 1.421907 3.177109 3.575180 0.000000 4.264719 2.874552 4.983607 2.541917 1.418129 3.159931 3.869818 2.442152 3.852473 0.000000 4.866906 2.815554 3.794993 2.588306 3.585265 1.416336 3.713459 4.759742 2.440194 3.813052 0.000000 4.315193 4.834732 5.413400 3.893812 2.454494 4.652744 4.350146 1.413829 4.616279 2.818297 5.831553 0.000000 5.697874 4.953526 4.153288 3.873244 4.384143 2.463145 4.496083 4.877763 1.410914 4.923736 2.822171 5.768050 0.000000 5.243694 4.239312 6.166001 3.853011 2.457551 4.413781 5.021735 2.823838 4.836901 1.411039 5.089644 2.441894 5.810268 0.000000 6.110657 4.229018 4.703451 3.888306 4.752800 2.459779 4.891452 5.804259 2.818037 4.894630 1.414728 6.782041 2.441170 6.024086 0.000000 5.271245 5.060653 6.350830 4.388617 2.843928 5.037184 5.221468 2.453056 5.164628 2.449189 5.975884 1.413017 6.189712 1.414651 6.883169 0.000000 6.466019 5.124461 4.856418 4.397757 5.086254 2.851406 5.215582 5.862471 2.450487 5.377640 2.453278 6.764815 1.415619 6.352259 1.412502 6.987533 0.000000 2.768144 1.028257 3.824464 2.084717 2.620407 3.390385 2.685644 3.672102 4.618507 2.998705 3.834382 4.708427 5.843922 4.202028 5.248212 4.932469 6.111791 0.000000 3.284545 1.028906 3.236031 2.111827 3.386785 2.764630 2.664462 4.554573 4.111503 3.866270 2.793694 5.776140 5.113888 5.248775 4.130470 6.070896 5.127103 1.692587 0.000000 2.543274 4.037624 3.469585 2.832236 2.182432 3.718821 2.567547 1.094422 3.637692 3.438711 5.094403 2.171193 4.961059 3.917679 6.112036 3.438478 6.065342 4.012867 4.738686 0.000000 4.011587 4.203344 3.022461 2.758920 2.941551 2.183363 3.023750 2.980054 1.096457 3.930890 3.435467 3.981025 2.171933 4.737737 3.914033 4.762097 3.440114 4.824403 4.611184 2.853912 0.000000 4.710159 2.569320 5.219576 2.700511 2.168058 3.109707 4.196889 3.428287 4.067783 1.094898 3.345957 3.913122 4.995883 2.183538 4.429341 3.445721 5.157566 2.843050 3.460958 4.336837 4.417590 0.000000 4.967710 2.402237 4.218022 2.784862 3.811951 2.170493 3.961077 5.132907 3.430225 3.848464 1.094037 6.188925 3.915449 5.174031 2.180589 6.213037 3.443893 3.380824 2.249466 5.539909 4.337735 3.146946 0.000000 4.795887 5.787219 5.939441 4.775363 3.443720 5.519957 4.969162 2.175116 5.303973 3.914224 6.772762 1.095975 6.411939 3.436944 7.673635 2.178504 7.526670 5.614087 6.689897 2.492064 4.506180 5.009015 7.191424 0.000000 6.335078 5.936526 4.761884 4.740940 5.088168 3.452140 5.194754 5.330228 2.173694 5.672502 3.917964 6.091990 1.095899 6.397363 3.436508 6.589414 2.181549 6.777880 6.129142 5.318939 2.494579 5.872357 5.011014 6.586269 0.000000 6.231301 4.888287 7.125845 4.715881 3.447636 5.155567 5.991870 3.919908 5.637907 2.174673 5.604391 3.437177 6.472673 1.096085 6.445106 2.180637 6.850248 4.850511 5.867396 5.013709 5.656347 2.514780 5.582975 4.345863 7.075396 0.000000 6.986137 4.837396 5.598212 4.763003 5.647488 3.448024 5.795545 6.785168 3.913993 5.628733 2.176151 7.731861 3.436629 6.741751 1.096032 7.718784 2.178024 5.846282 4.623798 7.140302 5.009859 4.999231 2.506880 8.662076 4.345811 7.032220 0.000000 6.270206 6.120899 7.407327 5.484408 3.939936 6.087265 6.286428 3.446455 6.133193 3.443528 6.989310 2.181300 7.071173 2.183480 7.827358 1.096010 7.874580 5.947649 7.138522 4.342133 5.692451 4.354683 7.225557 2.512916 7.382958 2.516568 8.636529 0.000000 7.530533 6.187611 5.821926 5.493417 6.141649 3.947085 6.275138 6.872140 3.444112 6.365199 3.447230 7.704152 2.183848 7.258855 2.181701 7.884140 1.095680 7.184239 6.146102 7.066708 4.344869 6.117671 4.350762 8.428368 2.517229 7.685203 2.513919 8.713180 0.000000 3.234671 3.600038 1.019739 2.694235 3.950428 2.404576 2.103882 4.383808 2.488434 5.098739 3.217406 5.749537 3.326526 6.311704 3.902034 6.591276 3.950775 4.269774 3.396834 3.965190 2.674199 5.234841 3.816259 6.328942 3.959300 7.217588 4.803343 7.647954 4.869661 0.000000 2.539000 4.183458 1.020273 3.457799 4.560409 3.849936 2.069816 4.675250 4.002929 5.877464 4.764631 6.041694 4.984798 7.012441 5.615855 7.087956 5.713506 4.490305 3.957081 3.957247 3.814092 6.156373 5.142354 6.440478 5.479091 8.001961 6.474204 8.117535 6.619932 1.766944 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,7,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6494430 0.3935916 0.3188044 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= 8515 NPrTT= 43764 LenC2= 7946 LenP2D= 26719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.36D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.356653947759 -725.299430714921 0.057223232838 -725.536825584968 -0.237394870047 -725.527492946183 0.009332638785 -725.636978106953 -0.109485160770 -725.668034751327 -0.031056644373 -725.668425114100 -0.000390362773 -725.668748815663 -0.000323701563 -725.668755098094 -0.000006282432 -725.668520407031 0.000234691063 -725.668521020297 -0.000000613266 -725.668521030987 -0.000000010690 -725.668521616862 -0.000000585876 -725.668521669243 -0.000000052381 -725.668521672592 -0.000000003349 -725.668521672850 -0.000000000258 -725.668521672943 -0.000000000093 -725.668521672970 -0.000000000027 -725.668521673 18 7.219505696392e+02 -3.994003601869e+03 1.394098473038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023946. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 3.36D+02 7.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 8.61D+01 1.42D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 3.18D-01 5.29D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.90D-04 1.15D-03. 70 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 4.11D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 5.18D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.75D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.034 -4.660 141.992 9.536 -7.961 147.318 338.937 -23.893 255.538 31.937 -26.599 316.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2080.800S 2018-02-23T08:18:46.000+01:00 -18.73341 -14.02462 -13.98889 -10.00414 -9.96403 -9.92448 -9.91439 -9.91349 -9.91313 -9.91222 -9.91215 -9.90963 -9.89999 -9.89941 -9.89912 -9.89792 -9.89502 -0.94782 -0.83590 -0.82367 -0.77993 -0.76704 -0.70303 -0.68094 -0.67234 -0.66681 -0.62002 -0.55826 -0.55232 -0.54212 -0.53651 -0.51255 -0.49438 -0.47936 -0.45701 -0.43720 -0.43255 -0.42020 -0.40395 -0.39522 -0.38819 -0.37852 -0.37741 -0.36634 -0.36195 -0.34828 -0.34338 -0.32872 -0.31998 -0.31013 -0.30462 -0.29366 -0.29239 -0.23896 -0.23723 -0.23164 -0.21941 -0.21838 -0.20685 -0.18757 -0.05197 -0.04674 -0.03407 -0.02728 -0.02553 0.05556 0.07896 0.08340 0.09426 0.10172 0.10619 0.10874 0.12220 0.12854 0.13019 0.13615 0.14032 0.14356 0.16004 0.16521 0.17004 0.17206 0.18300 0.18986 0.20590 0.21548 0.22272 0.23323 0.24161 0.24541 0.25763 0.26659 0.26973 0.27716 0.28439 0.29007 0.29868 0.32465 0.32635 0.33954 0.34142 0.34399 0.34982 0.35111 0.36122 0.36746 0.37328 0.37425 0.38301 0.39491 0.39664 0.40086 0.40661 0.41128 0.42536 0.42937 0.42992 0.43566 0.44363 0.45036 0.46010 0.47695 0.48462 0.49704 0.49867 0.50530 0.51648 0.53463 0.55050 0.56056 0.56823 0.58189 0.59414 0.61083 0.61390 0.62567 0.63355 0.64391 0.65480 0.67168 0.68521 0.71130 0.71514 0.72866 0.75734 0.77093 0.80899 0.81624 0.84478 0.87743 0.88986 0.90384 0.91238 0.92141 0.92498 0.94715 0.96061 0.97045 0.97709 0.99239 0.99997 1.02941 1.03540 1.05827 1.08245 1.10692 1.13407 1.15756 1.17198 1.19187 1.22639 1.26960 1.29668 1.31802 1.33651 1.37268 1.40760 1.49422 1.51477 1.55463 1.76407 22.29239 22.38511 22.49159 22.54845 22.55344 22.56751 22.58622 22.64226 22.67871 22.68966 22.69808 22.71401 22.77169 22.79287 31.45411 31.51627 41.58326 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.255455 -0.630811 -0.613655 -0.046625 0.401510 0.337888 0.129925 -0.393525 -0.380855 -0.364915 -0.415861 -0.246004 -0.235214 -0.230624 -0.223898 -0.243642 -0.243891 0.305169 0.272086 0.249050 0.257259 0.265594 0.271243 0.223357 0.228917 0.222440 0.227026 0.225903 0.230328 0.349000 0.328279 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 O N N C C C C C C C C C C C C C C -0.255455 -0.053556 0.063623 -0.046625 0.401510 0.337888 0.129925 -0.144475 -0.123596 -0.099321 -0.144618 -0.022647 -0.006297 -0.008184 0.003127 -0.017740 -0.013562 0.00000 1.37932251e+00 -2.27849660e-01 -2.99956139e-01 1.91033886e+02 -4.65993117e+00 1.41992464e+02 9.53607069e+00 -7.96074645e+00 1.47317537e+02 -10.8083 0.0005 0.0007 0.0008 1.7356 7.5355 19.9229 43.0941 54.5158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8416 43.0597 54.5063 66.6039 119.9532 157.2752 197.8273 252.7828 265.1558 277.9861 317.0070 323.0258 361.7727 376.7327 405.8224 406.4618 445.3508 485.8655 541.5436 558.7850 581.3153 614.9585 615.4902 620.1732 638.6232 682.2412 702.0733 709.4909 734.5014 753.8587 762.2974 781.5531 851.7923 861.3228 864.5193 915.3979 925.5953 953.5618 976.8582 984.0199 989.2311 991.6098 994.8055 999.7853 1026.0005 1027.4408 1058.5596 1063.3722 1081.9305 1104.9186 1130.9579 1171.1135 1172.6603 1190.2739 1193.2891 1206.0809 1281.8679 1310.6223 1318.7101 1323.4742 1377.7169 1380.0816 1431.8711 1435.1504 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