Gaussian 09 GINC-KIMIK2080 CBGUSER 000081570 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:9,8,4,5,10,7,2,3,6,1/E:(3,4)(7,8)/CRV:5.3,9.3/rA:25NCCCCC3CCCC3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6199.inp" -scrdir="/scratch/" chk=000081570.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 000081570 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 2 3 6 4 11 12 5 13 14 5 15 16 17 18 7 10 8 19 20 9 21 22 10 23 24 25 1.4587 1.4588 1.3585 1.5256 1.0961 1.0951 1.5256 1.096 1.0952 1.5197 1.0935 1.0968 1.0933 1.0968 1.4989 1.3386 1.5282 1.0946 1.0958 1.5265 1.0947 1.098 1.4917 1.0948 1.0939 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 5 5 15 3 3 3 4 4 17 1 1 7 6 6 6 8 8 19 7 7 7 9 9 21 8 8 8 10 10 23 6 6 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 6 6 4 11 12 11 12 12 5 13 14 13 14 14 5 15 16 15 16 16 4 17 18 17 18 18 7 10 10 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 9 25 25 111.3728 124.3243 124.303 104.0262 109.9387 112.7058 110.5047 110.4692 109.1217 104.0184 109.9216 112.6198 110.6277 110.508 109.0778 102.9127 112.5596 110.1028 112.977 109.9127 108.2996 102.9151 112.5548 110.1027 112.9744 109.9099 108.307 120.2223 128.7673 111.0064 102.9681 113.1266 110.5128 110.1364 110.9784 109.0292 105.9897 112.1745 109.6943 112.166 109.6745 107.143 102.6915 111.7021 111.1382 110.3288 111.9094 108.9921 112.1899 125.1422 122.6511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 10 10 10 1 1 7 7 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 4 11 12 4 11 12 5 13 14 5 13 14 7 10 7 10 5 15 16 5 15 16 5 15 16 4 17 18 4 17 18 4 17 18 3 17 18 3 17 18 3 17 18 8 19 20 8 19 20 9 25 9 25 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 6 25 6 25 6 25 12.018 -106.3214 131.705 -168.0258 73.6348 -48.3388 12.0777 -106.3928 131.7613 -167.8786 73.6509 -48.1949 0.7934 179.9977 -179.2559 -0.0517 -31.1971 -153.1294 85.9325 86.7526 -35.1798 -156.1178 -152.3902 85.6774 -35.2606 -31.2331 -153.1613 85.8945 86.7515 -35.1767 -156.1209 -152.3396 85.7322 -35.212 38.4712 160.1153 -78.793 160.1209 -78.235 42.8567 -78.7931 42.851 163.9427 -166.8169 -47.9691 74.6012 13.8477 132.6955 -104.7342 -179.2956 -0.7576 -0.0322 178.5058 -21.7069 -144.4323 96.6233 -142.6189 94.6558 -24.2887 96.5491 -26.1762 -145.1206 21.6124 -96.6105 141.424 144.3431 26.1202 -95.8453 -96.731 145.0461 23.0806 -13.7986 167.6213 105.3878 -73.1923 -133.0735 48.3464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3963 LenP2D= 14062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.68D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00225 0.00560 0.00645 0.01140 0.01409 0.01755 0.02094 0.02664 0.03037 0.03475 0.03576 0.04603 0.05003 0.05029 0.05201 0.05309 0.05727 0.05985 0.06036 0.06119 0.06262 0.06396 0.06859 0.06962 0.07204 0.07560 0.08141 0.08158 0.08333 0.08430 0.08901 0.09521 0.10319 0.11146 0.11268 0.15924 0.21040 0.21439 0.21599 0.22984 0.24546 0.24914 0.28134 0.28583 0.28785 0.29069 0.29499 0.31552 0.33134 0.33896 0.33954 0.34018 0.34043 0.34115 0.34158 0.34187 0.34203 0.34246 0.34288 0.34356 0.34372 0.34445 0.34889 0.35834 0.36514 0.36816 0.53144 0.55723 RFO step: Lambda=-9.26366377D-09. 1 2 0.00041115 0.00000013 0.00000169 0.00000169 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 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 D77 2.79070 2.78820 2.62335 2.92430 2.10525 2.08975 2.92964 2.10042 2.09786 2.93266 2.08526 2.08924 2.08467 2.08963 2.89009 2.60092 2.94287 2.09201 2.09824 2.95275 2.08783 2.08949 2.87713 2.10176 2.09371 2.06658 1.96420 2.18813 2.12406 1.79701 1.95538 1.94397 1.92905 1.96101 1.87839 1.81744 1.92932 1.93528 1.95626 1.95690 1.86985 1.79834 1.96289 1.91604 1.97243 1.92181 1.89108 1.80914 1.96182 1.91968 1.97056 1.91723 1.88485 2.11238 2.23048 1.93909 1.79930 1.97259 1.92307 1.95762 1.94682 1.86599 1.83929 1.96339 1.90464 1.96993 1.90509 1.88042 1.79840 1.93777 1.94677 1.95079 1.97529 1.85704 1.94354 2.19014 2.14718 0.32658 -1.74637 2.43174 -2.93888 1.27135 -0.83373 0.07141 -2.03270 2.17936 -2.95148 1.22759 -0.84353 0.14128 -3.05855 -3.13484 -0.05149 -0.58537 -2.71473 1.46157 1.50585 -0.62351 -2.73039 -2.67882 1.47500 -0.63188 -0.43963 -2.57302 1.60938 1.64631 -0.48709 -2.58786 -2.53304 1.61675 -0.48402 0.63635 2.76391 -1.41438 2.75926 -1.39635 0.70854 -1.40652 0.72105 2.82594 -2.93618 -0.81895 1.26735 0.25474 2.37197 -1.82492 -3.07946 -0.00944 0.00864 3.07867 -0.40558 -2.55896 1.63826 -2.53294 1.59687 -0.48909 1.65753 -0.49585 -2.58181 0.41049 -1.68035 2.53486 2.55970 0.46886 -1.59911 -1.63305 2.55930 0.49133 -0.26722 2.94387 1.81462 -1.25748 -2.37220 0.83890 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00003 0.00002 0.00009 -0.00001 -0.00002 0.00001 -0.00002 -0.00009 0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00006 -0.00005 0.00004 0.00004 0.00006 -0.00001 -0.00008 -0.00005 0.00008 0.00003 -0.00003 -0.00003 -0.00001 -0.00004 0.00007 -0.00006 0.00008 -0.00009 0.00002 -0.00001 0.00004 -0.00002 0.00010 -0.00011 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00011 -0.00001 0.00000 -0.00009 -0.00003 0.00001 0.00006 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00006 -0.00008 0.00004 0.00001 0.00001 0.00002 -0.00008 0.00002 0.00005 0.00002 0.00001 -0.00053 -0.00056 -0.00057 -0.00025 -0.00028 -0.00023 0.00030 0.00028 0.00032 -0.00011 0.00015 -0.00073 -0.00047 0.00019 0.00029 0.00028 0.00026 0.00036 0.00035 0.00013 0.00023 0.00023 0.00037 0.00049 0.00048 0.00044 0.00056 0.00054 0.00037 0.00049 0.00047 -0.00036 -0.00042 -0.00051 -0.00043 -0.00049 -0.00059 -0.00050 -0.00056 -0.00065 0.00018 0.00025 0.00028 -0.00004 0.00003 0.00006 -0.00024 -0.00075 0.00001 -0.00051 0.00007 0.00004 0.00003 -0.00007 -0.00010 -0.00011 0.00003 0.00000 -0.00001 -0.00007 -0.00013 -0.00012 0.00000 -0.00006 -0.00005 -0.00005 -0.00011 -0.00010 0.00004 0.00055 0.00011 0.00062 0.00016 0.00066 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00003 -0.00004 0.00006 -0.00002 -0.00008 0.00004 0.00004 0.00003 -0.00007 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00009 0.00000 0.00000 0.00008 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00005 0.00003 -0.00005 0.00006 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00007 0.00003 -0.00003 0.00000 -0.00020 -0.00016 -0.00021 -0.00010 -0.00006 -0.00010 0.00019 0.00028 0.00021 0.00009 0.00019 0.00011 -0.00010 -0.00016 0.00001 -0.00004 0.00013 0.00011 0.00017 0.00012 0.00010 0.00016 0.00012 0.00010 0.00016 -0.00009 -0.00005 0.00001 -0.00009 -0.00005 0.00001 -0.00006 -0.00002 0.00003 -0.00001 -0.00011 -0.00005 -0.00005 -0.00016 -0.00009 -0.00001 -0.00012 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00007 -0.00005 0.00005 0.00005 0.00008 0.00005 0.00005 0.00009 -0.00002 -0.00001 0.00002 -0.00009 -0.00010 -0.00017 -0.00012 -0.00014 -0.00021 -0.00017 -0.00018 -0.00026 0.00010 0.00008 0.00010 0.00008 0.00015 0.00014 -0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00011 0.00000 -0.00003 0.00001 -0.00003 -0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00007 -0.00009 -0.00003 0.00004 0.00004 0.00008 -0.00004 -0.00009 -0.00003 0.00004 0.00009 -0.00006 -0.00011 0.00004 0.00001 0.00010 -0.00012 0.00006 -0.00006 0.00005 -0.00001 0.00004 -0.00011 0.00010 -0.00011 0.00012 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00010 -0.00006 0.00001 -0.00010 0.00002 0.00004 0.00001 0.00006 -0.00001 -0.00004 -0.00005 -0.00003 0.00006 -0.00010 0.00005 -0.00005 0.00007 0.00005 -0.00011 0.00003 -0.00015 -0.00014 -0.00020 -0.00063 -0.00062 -0.00067 -0.00006 0.00000 -0.00003 0.00040 0.00046 0.00043 -0.00021 -0.00001 -0.00072 -0.00052 0.00032 0.00040 0.00046 0.00037 0.00045 0.00051 0.00025 0.00033 0.00039 0.00028 0.00044 0.00048 0.00035 0.00051 0.00055 0.00030 0.00047 0.00051 -0.00037 -0.00053 -0.00056 -0.00049 -0.00065 -0.00068 -0.00051 -0.00067 -0.00070 0.00014 0.00021 0.00027 -0.00003 0.00004 0.00009 -0.00026 -0.00075 -0.00007 -0.00056 0.00011 0.00009 0.00011 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00016 -0.00023 -0.00029 -0.00012 -0.00019 -0.00026 -0.00023 -0.00030 -0.00036 0.00014 0.00063 0.00022 0.00070 0.00031 0.00079 2.79063 2.78820 2.62334 2.92428 2.10525 2.08977 2.92959 2.10041 2.09787 2.93276 2.08526 2.08921 2.08468 2.08960 2.89005 2.60093 2.94288 2.09199 2.09823 2.95280 2.08783 2.08949 2.87712 2.10172 2.09370 2.06659 1.96427 2.18804 2.12403 1.79705 1.95542 1.94405 1.92901 1.96092 1.87836 1.81748 1.92941 1.93522 1.95615 1.95694 1.86986 1.79844 1.96277 1.91610 1.97237 1.92186 1.89107 1.80918 1.96171 1.91978 1.97045 1.91734 1.88482 2.11242 2.23046 1.93909 1.79932 1.97269 1.92301 1.95762 1.94672 1.86601 1.83933 1.96340 1.90469 1.96992 1.90505 1.88037 1.79837 1.93783 1.94667 1.95084 1.97524 1.85711 1.94360 2.19003 2.14721 0.32643 -1.74651 2.43154 -2.93951 1.27073 -0.83440 0.07135 -2.03270 2.17934 -2.95109 1.22805 -0.84310 0.14107 -3.05855 -3.13557 -0.05201 -0.58505 -2.71433 1.46203 1.50622 -0.62306 -2.72988 -2.67857 1.47533 -0.63149 -0.43935 -2.57258 1.60987 1.64666 -0.48657 -2.58731 -2.53273 1.61722 -0.48352 0.63598 2.76339 -1.41494 2.75878 -1.39700 0.70786 -1.40703 0.72038 2.82524 -2.93604 -0.81873 1.26762 0.25470 2.37200 -1.82483 -3.07972 -0.01019 0.00858 3.07811 -0.40547 -2.55887 1.63838 -2.53296 1.59682 -0.48912 1.65754 -0.49586 -2.58180 0.41033 -1.68058 2.53457 2.55958 0.46866 -1.59937 -1.63327 2.55900 0.49097 -0.26708 2.94450 1.81483 -1.25678 -2.37189 0.83969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002102 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.121623e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 2 3 6 4 11 12 5 13 14 5 15 16 17 18 7 10 8 19 20 9 21 22 10 23 24 25 1.4768 1.4755 1.3882 1.5475 1.1141 1.1058 1.5503 1.1115 1.1101 1.5519 1.1035 1.1056 1.1032 1.1058 1.5294 1.3763 1.5573 1.107 1.1103 1.5625 1.1048 1.1057 1.5225 1.1122 1.1079 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 5 5 15 3 3 3 4 4 17 1 1 7 6 6 6 8 8 19 7 7 7 9 9 21 8 8 8 10 10 23 6 6 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 6 6 4 11 12 11 12 12 5 13 14 13 14 14 5 15 16 15 16 16 4 17 18 17 18 18 7 10 10 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 9 25 25 112.5401 125.3706 121.6998 102.9614 112.0347 111.3815 110.5264 112.3575 107.6237 104.1317 110.542 110.8832 112.0856 112.122 107.1345 103.0373 112.4654 109.781 113.012 110.1116 108.3511 103.6559 112.4039 109.9894 112.9049 109.8489 107.994 121.0305 127.7971 111.1019 103.0922 113.0209 110.1837 112.1631 111.5444 106.9131 105.3835 112.4939 109.1276 112.8688 109.1537 107.7402 103.0405 111.026 111.5416 111.772 113.1757 106.4005 111.3569 125.4858 123.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 10 10 10 1 1 7 7 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 4 11 12 4 11 12 5 13 14 5 13 14 7 10 7 10 5 15 16 5 15 16 5 15 16 4 17 18 4 17 18 4 17 18 3 17 18 3 17 18 3 17 18 8 19 20 8 19 20 9 25 9 25 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 6 25 6 25 6 18.7117 -100.0594 139.3284 -168.3857 72.8432 -47.769 4.0917 -116.4653 124.8684 -169.1075 70.3354 -48.3308 8.0949 -175.2419 -179.6133 -2.9502 -33.5395 -155.5428 83.7418 86.2788 -35.7246 -156.44 -153.4852 84.5114 -36.204 -25.1889 -147.4233 92.2109 94.3264 -27.908 -148.2737 -145.1324 92.6332 -27.7326 36.46 158.3606 -81.0379 158.0941 -80.0052 40.5963 -80.5874 41.3132 161.9147 -168.2305 -46.9222 72.614 14.5953 135.9036 -104.5602 -176.4403 -0.5408 0.4952 176.3947 -23.238 -146.6176 93.8657 -145.1266 91.4938 -28.0229 94.9694 -28.4101 -147.9268 23.5193 -96.2771 145.237 146.6599 26.8635 -91.6223 -93.5668 146.6369 28.151 -15.3107 168.6714 103.9699 -72.0481 -135.9169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:9,8,4,5,10,7,2,3,6,1/E:(3,4)(7,8)/CRV:5.3,9.3/rA:25NCCCCC3CCCC3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458744 0.000000 1.458786 2.409775 0.000000 2.352512 1.525646 2.381850 0.000000 2.352379 2.381850 1.525595 1.519674 0.000000 1.358515 2.491664 2.491457 3.664739 3.664279 0.000000 2.478360 2.936997 3.855633 4.390867 4.784598 1.498913 0.000000 3.657724 4.386444 4.838632 5.802788 5.971952 2.368594 1.528206 0.000000 3.678708 4.807909 4.487067 6.005420 5.861909 2.350645 2.439400 1.526460 0.000000 2.432044 3.764482 3.023137 4.762405 4.447235 1.338617 2.340334 2.357101 1.491741 0.000000 2.102324 1.096062 3.046798 2.168050 2.852110 2.901971 3.099545 4.456590 5.080863 4.161961 0.000000 2.135504 1.095086 3.242673 2.166868 3.315760 2.789559 2.794641 4.320781 4.912128 4.090662 1.785198 0.000000 2.102093 3.047109 1.095990 2.853525 2.169501 2.901538 4.268800 5.192661 4.647043 3.211705 3.893585 3.629144 0.000000 2.134607 3.242335 1.095219 3.315978 2.167412 2.787166 4.225564 4.934229 4.401493 2.940626 3.628480 4.149152 1.784761 0.000000 3.294896 2.191651 3.357522 1.093479 2.191452 4.568770 5.122188 6.567325 6.918450 5.725893 2.409074 2.708540 3.899485 4.174001 0.000000 2.819104 2.163529 2.769526 1.096807 2.155870 4.029656 4.739259 6.160630 6.277185 5.057321 3.045802 2.368889 2.816719 3.822749 1.775340 0.000000 3.294737 3.357366 2.191434 2.191308 1.093333 4.568518 5.760276 6.921297 6.673427 5.213294 3.897821 4.173582 2.410898 2.709294 2.691830 2.436594 0.000000 2.818588 2.769452 2.163447 2.155799 1.096760 4.028097 5.074707 6.184287 6.159300 4.792830 2.814981 3.822368 3.046787 2.369304 2.436667 3.051021 1.775267 0.000000 2.763131 2.789138 4.182463 4.312232 4.826781 2.175706 1.094594 2.164548 3.318740 3.175334 2.577158 2.694259 4.797004 4.544424 4.842021 4.835035 5.877742 4.934114 0.000000 2.894719 3.113978 4.258265 4.481716 5.118022 2.144417 1.095763 2.176038 3.003794 2.974865 3.495636 2.596516 4.466994 4.828396 5.215179 4.600212 6.016585 5.579909 1.783528 0.000000 4.534984 5.121929 5.767431 6.561405 6.880932 3.280007 2.190129 1.094718 2.188476 3.268575 5.225347 4.849824 6.023154 5.948448 7.303880 6.817894 7.816439 7.156146 2.761709 2.378848 0.000000 4.098622 4.755446 5.240654 6.192902 6.277514 2.923050 2.161507 1.098043 2.159721 2.912951 4.578960 4.831677 5.767343 5.183607 6.857867 6.710888 7.278815 6.299823 2.316043 3.016223 1.764293 0.000000 4.254608 5.364939 5.003014 6.494120 6.422853 2.986398 3.011634 2.182767 1.094762 2.135063 5.794041 5.315683 4.934810 5.025714 7.460939 6.592419 7.147655 6.865093 4.018197 3.216691 2.388813 3.020274 0.000000 4.438174 5.618477 5.096091 6.789008 6.478121 3.173419 3.320704 2.175053 1.093852 2.153959 5.768996 5.840303 5.324130 4.787953 7.676026 7.150240 7.277842 6.647305 4.027010 4.014543 2.779700 2.327219 1.781696 0.000000 2.816931 4.266272 2.857312 4.979987 4.362297 2.150805 3.384174 3.391584 2.265729 1.080904 4.730051 4.737777 2.890013 2.524062 5.982798 5.237294 4.960421 4.724130 4.165796 3.965114 4.277714 3.854610 2.714776 2.606939 0.000000 3.5602297 0.7849592 0.6692789 -9.89264 -9.87783 -9.87141 -9.86500 -9.84191 -0.86719 -0.76028 -0.71250 -0.66900 -0.62201 -0.61735 -0.54359 -0.53342 -0.49260 -0.48107 -0.44715 -0.43700 -0.41176 -0.38083 -0.37641 -0.37509 -0.35620 -0.33881 -0.32144 -0.31003 -0.30614 -0.29177 -0.28760 -0.28660 -0.28073 -0.27577 -0.22994 -0.12799 0.04303 0.08173 0.09566 0.10120 0.10790 0.11599 0.12515 0.12596 0.13381 0.14912 0.15359 0.16419 0.16682 0.18051 0.18597 0.19221 0.19733 0.20464 0.21646 0.22409 0.22948 0.23948 0.24809 0.25447 0.26680 0.27263 0.28457 0.29311 0.30167 0.31416 0.32128 0.32507 0.33485 0.34769 0.36119 0.36823 0.39303 0.40216 0.40590 0.41086 0.42954 0.44409 0.46015 0.46966 0.48959 0.50040 0.51600 0.53634 0.55255 0.56176 0.59284 0.60443 0.62493 0.69732 0.75430 0.79718 0.87225 0.89707 0.90427 0.94557 0.94843 0.96801 0.97297 0.97809 1.02011 1.03007 1.06227 1.09243 1.09699 1.12228 1.12655 1.14608 1.18929 1.20381 1.21952 1.24245 1.26745 1.30165 1.35909 1.39582 1.46819 1.55983 22.41607 22.50978 22.58084 22.59859 22.62630 22.64500 22.68436 22.71311 22.77852 31.58306 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 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0.68998 -0.12166 -0.88915 -0.35203 1.72120 0.20891 0.19212 -1.00763 0.00852 -0.30716 0.39289 -0.53086 2.47153 0.34454 0.79080 1.42375 1.70882 2.01457 0.13164 0.23454 -0.29381 -0.07689 0.34826 0.38356 0.29713 0.18700 -0.59120 0.33711 -0.80088 -1.09528 0.11432 0.23046 1.36953 0.72539 -0.02046 1.08414 0.71863 0.11582 -0.19653 -1.94062 1.25349 -3.43378 -0.70191 -0.33871 -0.02461 -0.12900 -0.00173 0.05667 0.04397 0.00234 -0.04933 0.02696 0.03298 -0.00444 -0.06809 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15901 0.83120 0.81069 0.67043 0.96659 0.92683 1.24066 0.06605 0.04960 0.41282 1.17427 0.81425 0.73536 0.60579 0.85551 0.84968 0.95267 0.05519 0.10072 0.23690 1.17427 0.81425 0.73518 0.60350 0.84615 0.85787 0.95513 0.06804 0.10367 0.22796 1.17424 0.81421 0.72534 0.61603 0.88467 0.87908 0.92341 0.12523 0.10969 0.21146 1.17424 0.81422 0.72553 0.61397 0.88996 0.87464 0.92247 0.13232 0.10292 0.20926 1.17434 0.81416 0.76674 0.21074 0.85460 0.94112 0.81271 -0.08525 -0.04972 0.18647 1.17422 0.81417 0.72724 0.61602 0.87509 0.90253 0.92509 0.08497 0.15135 0.24257 1.17427 0.81422 0.72577 0.60756 0.87783 0.87485 0.92177 0.12437 0.09941 0.24049 1.17424 0.81422 0.72799 0.60853 0.89962 0.86872 0.92200 0.13463 0.07627 0.21780 1.17422 0.81424 0.73045 0.50431 0.87610 0.92199 0.86875 0.06468 0.17690 0.31291 0.52217 0.26763 0.52183 0.25239 0.52041 0.26620 0.51997 0.25417 0.51837 0.25012 0.51814 0.25969 0.51841 0.24985 0.51824 0.25983 0.52020 0.25976 0.51843 0.25698 0.52080 0.26503 0.51922 0.25963 0.52007 0.27267 0.52060 0.27334 0.52179 0.24263 -2.0469 -0.8512 0.0305 2.2170 -59.3753 -60.3155 -62.2788 -1.3847 0.0279 0.1354 1.2812 0.3410 -1.6222 -1.3847 0.0279 0.1354 -11.1703 4.4802 -0.0596 -3.2559 -0.5494 -0.1154 -1.4565 -1.9017 -0.0379 1.4934 -1839.3635 -446.2236 -120.7909 -1.0917 0.2866 4.2833 1.8431 0.2819 0.4710 -379.2640 -319.3307 -93.1411 -0.0658 -0.4878 -1.9011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,8,4,5,10,7,2,3,6,1/E:(3,4)(7,8)/CRV:5.3,9.3/rA:25NCCCCC3CCCC3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476773 0.000000 1.475452 2.455260 0.000000 2.366573 1.547472 2.438814 0.000000 2.386906 2.426219 1.550297 1.551895 0.000000 1.388217 2.545866 2.501337 3.715285 3.717069 0.000000 2.540673 3.038492 3.911164 4.488067 4.895621 1.529372 0.000000 3.741239 4.501129 4.892484 5.916843 6.089245 2.417261 1.557297 0.000000 3.749140 4.913564 4.507235 6.095529 5.935843 2.395542 2.481468 1.562529 0.000000 2.482628 3.843196 3.012315 4.824713 4.483957 1.376345 2.397703 2.415184 1.522509 0.000000 2.157875 1.114052 3.077054 2.201081 2.899204 2.989827 3.271406 4.626780 5.227094 4.261438 0.000000 2.143486 1.105850 3.320642 2.217984 3.387192 2.824208 2.833931 4.389554 5.003143 4.174339 1.791650 0.000000 2.136185 3.181437 1.111496 3.003263 2.221401 2.895626 4.314301 5.207551 4.593726 3.132839 4.000652 3.823643 0.000000 2.139421 3.239456 1.110142 3.365667 2.220825 2.757764 4.230180 4.929815 4.381338 2.889965 3.583001 4.173061 1.787429 0.000000 3.327823 2.217509 3.414574 1.103472 2.228211 4.639493 5.252637 6.713739 7.035034 5.805879 2.443244 2.756334 4.048513 4.216205 0.000000 2.811122 2.185168 2.848993 1.105577 2.193307 4.056599 4.786366 6.233192 6.336819 5.106415 3.083379 2.428463 3.014233 3.915240 1.791128 0.000000 3.313639 3.403511 2.219014 2.226647 1.103158 4.601014 5.844938 7.011925 6.712745 5.222100 3.955984 4.249644 2.439288 2.810798 2.743477 2.470187 0.000000 2.911905 2.836943 2.190487 2.190088 1.105785 4.141731 5.264915 6.380073 6.302170 4.882204 2.883777 3.904841 3.076699 2.398137 2.464287 3.088210 1.787005 0.000000 2.822908 2.848860 4.251708 4.394193 4.957260 2.211048 1.107042 2.225186 3.400674 3.256830 2.735622 2.630947 4.865145 4.564918 4.960161 4.854657 5.991361 5.158972 0.000000 2.944000 3.240023 4.314178 4.578963 5.216293 2.177992 1.110341 2.219906 3.044351 3.034164 3.700214 2.689663 4.525754 4.845831 5.351625 4.636848 6.076006 5.756142 1.781459 0.000000 4.633931 5.264736 5.843612 6.698346 7.016045 3.348518 2.227630 1.104830 2.236946 3.348641 5.426757 4.952656 6.068809 5.966301 7.475892 6.910376 7.920064 7.368895 2.810024 2.440354 0.000000 4.159732 4.830960 5.264026 6.284096 6.378351 2.941946 2.185456 1.105709 2.190392 2.937934 4.705855 4.851277 5.750772 5.134303 6.982765 6.765013 7.363902 6.482194 2.390435 3.066419 1.785414 0.000000 4.331129 5.490687 5.039049 6.591106 6.496482 3.047057 3.051606 2.219355 1.112201 2.193442 5.962531 5.439646 4.896903 5.039365 7.584114 6.655907 7.175258 7.005511 4.087231 3.246268 2.438255 3.063118 0.000000 4.555886 5.758075 5.154144 6.921735 6.599732 3.256793 3.396331 2.222690 1.107945 2.207557 5.947332 5.954458 5.285457 4.805096 7.835928 7.250950 7.368033 6.841972 4.160171 4.079004 2.812742 2.386143 1.777748 0.000000 2.869421 4.337965 2.833989 5.029339 4.374035 2.199488 3.453624 3.464282 2.308421 1.093587 4.810098 4.829534 2.762214 2.486449 6.042831 5.284711 4.942400 4.775754 4.263704 4.028002 4.369580 3.899517 2.780272 2.674998 0.000000 3.4212514 0.7610600 0.6466829 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3950 LenP2D= 13959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.99D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.856877746080 -405.924319681962 -0.067441935882 -406.092328336944 -0.168008654983 -406.090333319001 0.001995017943 -406.108525938619 -0.018192619618 -406.108651316275 -0.000125377656 -406.108665293426 -0.000013977151 -406.109020672045 -0.000355378619 -406.109020736241 -0.000000064195 -406.109021198926 -0.000000462685 -406.109021222081 -0.000000023155 -406.109021231913 -0.000000009832 -406.109021232561 -0.000000000648 -406.109021232603 -0.000000000042 -406.109021232602 0.000000000001 -406.109021233 15 4.047463466547e+02 -2.036019465697e+03 6.787407197589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.05317582e-01 -3.34881093e-01 1.20181744e-02 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017544785 -0.000292971 -0.001395383 -0.000115469 -0.006317118 -0.000168564 0.000908734 0.004133677 0.000318991 -0.006687381 -0.006180750 -0.003063492 -0.006665737 0.005638763 0.003364647 -0.008922713 -0.014761847 0.002747169 0.002565402 -0.009159731 0.001799822 0.013128616 -0.010166199 0.003263991 0.003907030 0.007291946 0.000293393 0.006471785 0.031790050 0.000959843 -0.000433474 -0.008557682 0.007873180 0.004954616 -0.005764126 -0.002709987 0.000963220 0.008338297 -0.007901791 0.006635041 0.005894176 0.003226908 -0.004311790 -0.004642574 0.001687708 -0.001023422 -0.000461216 -0.005865696 -0.004710757 0.004376104 -0.001558975 -0.000981998 0.000595963 0.006005317 -0.005223753 -0.007129279 0.001758889 -0.002334752 -0.006326317 -0.006429808 0.005178598 -0.004589713 -0.002237177 0.000563268 -0.000349386 0.004806710 0.008369325 0.002380380 -0.007633629 0.008011720 0.005548649 0.001952233 -0.002701322 0.008710902 -0.001094298 0.031790050 0.006830111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -406.118387589690 -406.118403352976 -0.000015763286 -406.118403413547 -0.000000060571 -406.118403448304 -0.000000034757 -406.118403456256 -0.000000007952 -406.118403456498 -0.000000000242 -406.118403456505 -0.000000000008 -406.118403456512 -0.000000000007 -406.118403457 8 4.039315975183e+02 -2.016969854203e+03 6.697283699656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O 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 -13.996170 -9.925010 -9.919514 -9.910543 -9.899686 -9.898993 -9.886479 -9.879746 -9.874785 -9.853323 -0.854848 -0.745805 -0.701419 -0.663452 -0.616235 -0.610726 -0.539341 -0.530779 -0.492830 -0.475730 -0.439444 -0.433268 -0.402783 -0.377378 -0.371071 -0.369561 -0.352679 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15909 0.83118 0.81019 0.70042 0.95177 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0.25860 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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.164473 -0.368813 -0.368631 -0.450643 -0.454977 0.372938 -0.510193 -0.443900 -0.435962 -0.412248 0.202889 0.226724 0.213481 0.220466 0.222944 0.221280 0.226417 0.218581 0.215758 0.217110 0.208462 0.215544 0.199993 0.201433 0.225818 0.00000 -7.79496946e-01 -3.36764174e-01 1.93493357e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9813 -0.8560 0.0492 2.1588 -59.0496 -59.9976 -62.8866 -1.2955 -0.2589 -0.0016 1.5950 0.6470 -2.2420 -1.2955 -0.2589 -0.0016 -9.1093 4.6528 -0.2395 -3.1103 -0.3603 -0.2954 -1.6741 -1.5237 -0.5580 1.4525 -1891.0956 -463.1622 -121.6495 -1.3886 0.5839 2.3591 0.3233 1.4979 0.0745 -391.6989 -330.2913 -96.6995 -0.7695 0.5704 -3.0549 0 -406.1184035 9.207E-9 1.017E-5 1.1858409,0.4810511,-1.666892,-0.963163,-0.1925042,-0.0011682 C01[X(C9H15N1)] -0.7794969 -0.3367642 0.0193493 @ -0.000009048 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AuxInfo=1/0/N:9,8,4,5,10,7,2,3,6,1/E:(3,4)(7,8)/CRV:5.3,9.3/rA:25NCCCCC3CCCC3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000081570 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:9,8,4,5,10,7,2,3,6,1/E:(3,4)(7,8)/CRV:5.3,9.3/rA:25NCCCCC3CCCC3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6808.inp" -scrdir="/scratch/" chk=000081570-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 000081570 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000033 0.000011 0.003559 0.001269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.192632e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.1914714139 130 300 130 38 38 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 25 25 25 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 0 122.10300000000001 AuxInfo=1/0/N:9,8,4,5,10,7,2,3,6,1/E:(3,4)(7,8)/CRV:5.3,9.3/rA:25NCCCCC3CCCC3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476774 0.000000 1.475452 2.455260 0.000000 2.366573 1.547471 2.438814 0.000000 2.386906 2.426219 1.550296 1.551895 0.000000 1.388216 2.545867 2.501337 3.715285 3.717069 0.000000 2.540673 3.038492 3.911164 4.488067 4.895621 1.529372 0.000000 3.741239 4.501130 4.892484 5.916842 6.089245 2.417261 1.557298 0.000000 3.749140 4.913564 4.507234 6.095528 5.935842 2.395542 2.481468 1.562529 0.000000 2.482628 3.843197 3.012315 4.824713 4.483957 1.376346 2.397704 2.415184 1.522509 0.000000 2.157876 1.114051 3.077054 2.201081 2.899204 2.989827 3.271406 4.626780 5.227094 4.261439 0.000000 2.143486 1.105850 3.320642 2.217983 3.387192 2.824208 2.833931 4.389555 5.003143 4.174340 1.791650 0.000000 2.136184 3.181438 1.111496 3.003264 2.221401 2.895626 4.314301 5.207551 4.593725 3.132838 4.000652 3.823642 0.000000 2.139420 3.239456 1.110142 3.365667 2.220825 2.757764 4.230180 4.929815 4.381337 2.889965 3.583001 4.173061 1.787429 0.000000 3.327823 2.217508 3.414574 1.103472 2.228211 4.639493 5.252637 6.713739 7.035033 5.805880 2.443243 2.756333 4.048513 4.216205 0.000000 2.811122 2.185168 2.848993 1.105577 2.193306 4.056598 4.786365 6.233192 6.336819 5.106415 3.083379 2.428462 3.014234 3.915240 1.791128 0.000000 3.313639 3.403511 2.219014 2.226647 1.103158 4.601014 5.844938 7.011925 6.712745 5.222101 3.955984 4.249644 2.439289 2.810799 2.743477 2.470188 0.000000 2.911905 2.836943 2.190486 2.190088 1.105785 4.141731 5.264916 6.380073 6.302170 4.882205 2.883777 3.904840 3.076699 2.398137 2.464287 3.088210 1.787005 0.000000 2.822907 2.848860 4.251707 4.394193 4.957260 2.211048 1.107042 2.225186 3.400674 3.256831 2.735622 2.630947 4.865145 4.564917 4.960160 4.854656 5.991360 5.158972 0.000000 2.944000 3.240024 4.314178 4.578963 5.216293 2.177992 1.110341 2.219906 3.044351 3.034165 3.700215 2.689663 4.525754 4.845831 5.351625 4.636848 6.076006 5.756142 1.781459 0.000000 4.633931 5.264736 5.843612 6.698345 7.016045 3.348518 2.227630 1.104830 2.236946 3.348642 5.426757 4.952656 6.068809 5.966300 7.475891 6.910375 7.920064 7.368895 2.810024 2.440354 0.000000 4.159732 4.830960 5.264026 6.284095 6.378351 2.941946 2.185456 1.105709 2.190392 2.937935 4.705856 4.851278 5.750771 5.134303 6.982764 6.765013 7.363902 6.482194 2.390435 3.066419 1.785414 0.000000 4.331129 5.490688 5.039049 6.591105 6.496481 3.047057 3.051607 2.219356 1.112201 2.193441 5.962531 5.439646 4.896902 5.039364 7.584114 6.655907 7.175258 7.005511 4.087231 3.246269 2.438256 3.063118 0.000000 4.555885 5.758075 5.154144 6.921735 6.599732 3.256793 3.396331 2.222690 1.107945 2.207557 5.947332 5.954458 5.285456 4.805096 7.835928 7.250950 7.368034 6.841973 4.160171 4.079005 2.812742 2.386142 1.777748 0.000000 2.869420 4.337965 2.833989 5.029339 4.374034 2.199489 3.453625 3.464282 2.308421 1.093587 4.810098 4.829534 2.762214 2.486449 6.042831 5.284711 4.942400 4.775754 4.263703 4.028003 4.369581 3.899517 2.780272 2.674999 0.000000 C9H15N 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 0 122.10300000000001 AuxInfo=1/0/N:9,8,4,5,10,7,2,3,6,1/E:(3,4)(7,8)/CRV:5.3,9.3/rA:25NCCCCC3CCCC3HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s6s9;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.4212506 0.7610601 0.6466829 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= 4095 NPrTT= 20355 LenC2= 3950 LenP2D= 13959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.99D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.892935721862 -405.947500353592 -0.054564631730 -406.095045736751 -0.147545383159 -406.091696850120 0.003348886631 -406.117920856718 -0.026224006598 -406.118133947199 -0.000213090481 -406.118154735319 -0.000020788120 -406.118155866157 -0.000001130838 -406.118400405005 -0.000244538848 -406.118400704223 -0.000000299218 -406.118400685952 0.000000018271 -406.118400710727 -0.000000024775 -406.118400712075 -0.000000001348 -406.118400712198 -0.000000000123 -406.118400712195 0.000000000003 -406.118400712 15 4.039316073575e+02 -2.016969851920e+03 6.697283724364e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 402653184 MDV= 366325235 LenX= 366325235 LenY= 366307894 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388163. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.48D-15 1.28D-09 XBig12= 1.54D+02 8.75D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.48D-15 1.28D-09 XBig12= 3.22D+01 1.96D+00. 75 vectors produced by pass 2 Test12= 4.48D-15 1.28D-09 XBig12= 1.11D-01 3.54D-02. 75 vectors produced by pass 3 Test12= 4.48D-15 1.28D-09 XBig12= 2.13D-05 4.34D-04. 33 vectors produced by pass 4 Test12= 4.48D-15 1.28D-09 XBig12= 9.97D-10 3.25D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.28D-09 XBig12= 2.73D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.473 8.161 100.274 -1.183 -0.476 73.096 192.233 29.617 175.501 -2.709 -1.137 123.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766S 2017-06-13T07:53:16.000+02:00 -13.99617 -9.92501 -9.91951 -9.91054 -9.89969 -9.89899 -9.88648 -9.87975 -9.87478 -9.85332 -0.85485 -0.74580 -0.70142 -0.66345 -0.61624 -0.61073 -0.53934 -0.53078 -0.49283 -0.47573 -0.43944 -0.43327 -0.40278 -0.37738 -0.37107 -0.36956 -0.35268 -0.33325 -0.31879 -0.31121 -0.30654 -0.29243 -0.28691 -0.28498 -0.28048 -0.27737 -0.22659 -0.13084 0.03140 0.07995 0.09062 0.09468 0.10066 0.11352 0.11835 0.12276 0.12660 0.14254 0.14871 0.15763 0.16142 0.17340 0.18384 0.19060 0.19182 0.19973 0.20967 0.21864 0.22618 0.23445 0.23986 0.25104 0.25902 0.27190 0.28024 0.28551 0.29468 0.29821 0.31458 0.32022 0.32544 0.34184 0.35361 0.36586 0.38387 0.39018 0.39881 0.40379 0.42652 0.43366 0.44474 0.45815 0.46923 0.47424 0.49536 0.52258 0.53707 0.55220 0.56612 0.59102 0.61617 0.67336 0.72448 0.79031 0.87373 0.88969 0.89642 0.93580 0.94133 0.96273 0.97135 0.97947 1.01141 1.02699 1.05699 1.07264 1.08353 1.11014 1.11620 1.13804 1.16754 1.18414 1.19709 1.21066 1.26285 1.27919 1.34734 1.39790 1.44819 1.54997 22.40942 22.50466 22.57475 22.59422 22.61945 22.63557 22.66560 22.68694 22.74253 31.57316 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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.164475 -0.368801 -0.368639 -0.450659 -0.454966 0.372946 -0.510202 -0.443900 -0.435965 -0.412243 0.202887 0.226723 0.213480 0.220466 0.222945 0.221282 0.226416 0.218579 0.215761 0.217111 0.208463 0.215546 0.199993 0.201433 0.225816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.164475 0.060808 0.065308 -0.006431 -0.009970 0.372946 -0.077330 -0.019891 -0.034539 -0.186426 0.00000 -7.78280789e-01 -3.39624655e-01 1.86419374e-02 1.31473119e+02 8.16128372e+00 1.00274206e+02 -1.18274337e+00 -4.76391335e-01 7.30958724e+01 -13.1347 0.0004 0.0007 0.0008 9.1478 22.0335 64.8912 75.7123 142.8450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.9052 75.6227 142.8190 155.7853 177.6016 234.1402 241.7517 351.7641 451.1388 485.9089 572.4093 622.2875 707.2004 731.9946 802.9067 830.0656 856.0251 874.5407 892.3865 905.6661 912.6216 922.7776 958.3779 973.1618 980.8443 1044.2202 1059.2197 1063.3600 1121.1353 1123.6033 1147.8020 1164.1661 1177.0291 1183.2873 1202.2255 1215.6230 1235.0296 1271.5345 1282.1401 1289.1386 1302.5244 1309.2287 1315.4296 1335.1095 1347.4566 1402.8021 1462.1017 1467.1507 1469.9097 1474.7986 1483.9349 1495.5398 1504.9368 1651.0511 2906.2782 2932.0597 2934.3018 2957.2805 2972.1993 2991.9255 3005.1956 3006.2829 3009.7049 3020.3230 3024.2801 3067.2063 3073.2678 3086.9662 3162.8966 3.3121 2.4689 1.9720 3.1392 2.0122 2.6851 1.6664 4.3231 3.7983 2.1636 1.8554 2.2230 2.3767 1.6175 2.3582 1.7607 1.8995 1.9114 1.6309 2.6218 2.2908 1.5236 2.5989 1.9646 1.6673 1.6949 1.9164 1.6344 1.5409 1.1673 1.3877 1.4698 2.4970 1.6837 1.2518 1.2661 1.2852 1.5201 1.2788 1.6430 1.3465 1.2334 1.4800 1.4785 1.7307 6.9174 1.0922 1.0896 1.0880 1.0957 1.1031 1.0799 1.0899 7.0718 1.0702 1.0621 1.0650 1.0632 1.1017 1.0806 1.0712 1.0772 1.0653 1.0892 1.0859 1.1046 1.1006 1.1054 1.0943 0.0080 0.0083 0.0237 0.0449 0.0374 0.0867 0.0574 0.3152 0.4555 0.3010 0.3582 0.5072 0.7003 0.5106 0.8957 0.7148 0.8201 0.8613 0.7652 1.2670 1.1241 0.7644 1.4064 1.0962 0.9451 1.0888 1.2668 1.0889 1.1411 0.8683 1.0771 1.1736 2.0382 1.3890 1.0660 1.1024 1.1549 1.4481 1.2386 1.6088 1.3460 1.2456 1.5089 1.5528 1.8514 8.0202 1.3757 1.3819 1.3850 1.4041 1.4312 1.4231 1.4544 11.3579 5.3257 5.3800 5.4026 5.4782 5.7342 5.6992 5.7001 5.7360 5.6856 5.8544 5.8518 6.1229 6.1245 6.2061 6.4499 1.6699 0.4823 2.3750 0.5742 5.7444 0.2670 0.3859 0.4355 3.0917 4.7143 3.3062 2.9834 15.9917 44.1336 1.6814 1.0479 1.8566 3.9291 2.1465 0.4774 3.2748 3.9408 9.4213 10.8541 0.9370 0.6649 3.6681 0.6020 1.2917 8.3581 12.4275 0.6328 16.1895 6.3822 1.2701 8.6116 8.4911 10.3931 1.0119 17.2975 2.6660 0.8009 1.6951 0.8622 14.6796 141.0523 17.0009 9.4356 4.6828 12.3924 0.9267 1.6313 13.2570 252.2503 114.1063 57.9539 94.6586 49.8932 31.1018 23.0019 48.6850 33.8026 54.8842 56.8895 52.6234 65.2897 35.4917 64.4448 24.4150 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 -0.02 0.00 0.05 0.01 0.00 0.12 0.04 0.02 -0.18 -0.04 0.00 -0.14 0.00 -0.01 0.12 0.00 -0.01 0.07 0.04 0.01 -0.12 -0.01 0.00 -0.15 0.00 0.00 0.01 -0.21 -0.05 0.04 0.10 0.03 0.08 0.18 0.00 0.13 -0.14 0.00 0.18 -0.04 0.01 -0.33 0.23 0.04 -0.20 0.05 0.02 -0.26 -0.23 -0.02 -0.18 0.08 0.03 0.15 -0.12 -0.05 0.10 -0.03 0.00 -0.21 0.18 0.03 -0.14 -0.14 -0.02 -0.20 0.07 0.01 -0.24 -0.01 -0.01 0.04 0.00 0.00 -0.05 0.00 0.02 0.19 0.00 0.01 -0.06 0.01 -0.05 0.07 -0.02 0.03 -0.14 0.00 0.00 0.01 0.00 0.00 -0.13 0.01 -0.04 -0.12 0.00 0.02 0.09 0.00 0.00 0.14 -0.02 0.24 0.28 0.02 -0.11 0.36 0.08 0.02 -0.04 -0.04 -0.01 -0.03 0.00 0.01 0.12 0.06 -0.21 0.06 0.02 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