Gaussian 09 GINC-KIMIK2075 CBGUSER 000284985 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,14,15,8,12,11,9,13,5,7,6,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s5;s4s5;s1s6;s3s7;s2s8;s2s7;s6;s10;s14;s15s16;s8;s8;s9;s11;s1;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21047.inp" -scrdir="/scratch/" chk=000284985.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 000284985 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 14 14 12 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 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 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 2 2 0 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 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 1 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 4 10 22 12 13 4 6 11 9 7 8 9 10 14 11 13 12 18 19 20 15 21 23 24 25 16 26 17 27 17 28 29 1.4098 1.4187 1.0013 1.4708 1.2911 1.4409 1.4526 1.3922 1.4002 1.4212 1.5037 1.3958 1.4387 1.3946 1.3983 1.4781 1.5415 1.1078 1.1132 1.0841 1.3985 1.0893 1.1156 1.1145 1.0999 1.3962 1.0878 1.3949 1.0845 1.4069 1.0884 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 10 12 4 4 6 1 1 3 7 7 8 3 3 10 5 5 11 5 5 5 12 12 18 4 4 5 1 1 6 3 3 7 2 2 2 8 8 23 2 2 7 6 6 16 10 10 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 22 22 13 6 11 11 3 9 9 8 9 9 10 14 14 11 13 13 12 18 19 18 19 19 5 20 20 6 15 15 7 21 21 8 23 24 23 24 24 7 25 25 16 26 26 17 27 27 17 28 28 16 29 29 108.3341 126.0229 125.6429 119.7728 106.995 119.3902 133.6147 108.9243 129.0414 122.0342 118.9252 121.0747 119.9648 106.9481 133.6788 119.3732 121.2473 117.8001 120.9433 113.3406 110.9738 107.9026 109.3264 109.4547 105.5307 117.4094 121.1559 121.4346 108.7985 129.2664 121.935 118.8438 120.2408 120.9152 115.5213 107.7736 106.777 110.288 109.7574 106.2732 124.9636 118.1709 116.8642 118.6743 120.3816 120.9441 117.1384 121.542 121.3196 121.2771 119.5875 119.1353 121.6019 119.31 119.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 10 10 22 22 4 4 22 22 13 13 13 12 12 6 6 11 11 4 4 11 11 4 4 6 6 1 1 3 3 8 8 9 9 7 7 7 9 9 9 7 7 8 8 3 3 14 14 3 3 10 10 5 5 13 13 5 5 11 11 5 5 5 18 18 18 19 19 19 1 1 6 6 6 6 26 26 10 10 27 27 14 14 28 28 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 10 10 10 10 12 12 12 13 13 4 4 4 4 6 6 6 6 11 11 11 11 9 9 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 9 3 9 6 15 6 15 8 23 24 7 25 1 9 1 9 10 14 10 14 7 21 7 21 5 20 5 20 11 13 11 13 12 18 19 12 18 19 4 20 4 20 1 15 1 15 16 26 16 26 3 21 3 21 2 25 2 25 2 23 24 2 23 24 2 23 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -0.0015 -179.9021 -179.9039 0.1955 0.012 179.9995 179.9148 -0.0977 24.4461 -99.3703 146.8021 -0.1558 179.4134 -0.0093 179.8996 179.9357 -0.1553 0.0164 -179.9962 -179.9175 0.0699 -0.0208 -179.8515 179.9067 0.076 -179.9003 0.1106 0.2106 -179.7785 177.7636 -3.3386 -0.0745 178.8232 25.8584 149.324 -95.5139 -156.2789 -32.8133 82.3488 -0.0966 179.8925 -177.9125 2.0766 -0.0176 179.9938 179.9928 0.0042 -179.9913 0.0019 -0.005 179.9881 0.1326 179.9621 -178.7305 1.099 -11.3309 169.0948 167.5703 -12.004 -36.2412 86.2472 -156.9951 -160.606 -38.1176 78.6402 84.2556 -153.256 -36.4983 -179.9872 0.0152 -0.0011 -179.9988 0.0031 179.9979 -179.99 0.0048 -0.0009 -179.9977 179.9967 0.0 0.0 179.9967 -179.9949 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7219 LenP2D= 24427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.01167 0.01414 0.01501 0.01591 0.01624 0.01657 0.01756 0.01771 0.01808 0.01813 0.01929 0.02051 0.02084 0.02086 0.02110 0.02133 0.02141 0.02145 0.02150 0.02154 0.03166 0.03859 0.04640 0.05509 0.06088 0.08991 0.09221 0.11821 0.12914 0.15364 0.15982 0.15993 0.16000 0.16000 0.16000 0.16006 0.16030 0.19820 0.21459 0.22005 0.22643 0.23276 0.23535 0.24061 0.24556 0.24791 0.24942 0.25018 0.27723 0.29992 0.32033 0.32181 0.32192 0.32485 0.32858 0.33700 0.34255 0.34683 0.34826 0.34938 0.35029 0.35127 0.35472 0.35567 0.35816 0.37725 0.40422 0.41429 0.42152 0.42320 0.43001 0.43277 0.45055 0.45563 0.45981 0.46462 0.46560 0.47788 0.50304 0.63388 RFO step: Lambda=-3.52244677D-08. 1 2 0.00026587 0.00000007 0.00000190 0.00000190 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 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.64850 2.66122 1.92257 2.82490 2.48151 2.72117 2.75861 2.66523 2.67084 2.71806 2.87596 2.65775 2.71809 2.67271 2.67397 2.79414 2.92546 2.08962 2.09932 2.07140 2.66410 2.07248 2.10014 2.08647 2.08230 2.66697 2.07040 2.66912 2.07007 2.68956 2.06966 2.07053 1.91340 2.18542 2.18436 2.02541 1.86616 2.07553 2.34149 1.89070 2.26017 2.13230 2.03444 2.10110 2.14607 1.86527 2.33653 2.08138 2.10879 2.06177 2.11255 1.93970 1.94304 1.89459 1.92506 1.89408 1.86492 2.06366 2.11913 2.10037 1.88925 2.26220 2.13174 2.08486 2.11016 2.08811 2.00081 1.86662 1.87636 1.92195 1.92654 1.86572 2.20019 2.03240 2.05009 2.07720 2.10603 2.09995 2.05053 2.12390 2.10876 2.10915 2.09091 2.08312 2.11637 2.08288 2.08394 0.00161 -3.13419 3.14087 0.00507 -0.00106 3.14116 -3.14032 0.00189 0.56394 -1.57184 2.71287 -0.00418 3.10225 -0.00151 3.13480 3.13920 -0.00767 0.00086 3.14136 -3.13966 0.00084 -0.00468 -3.13501 3.13574 0.00540 -3.13992 0.01052 0.00817 -3.12457 3.06713 -0.08777 -0.01582 3.11247 0.59851 2.75192 -1.48325 -2.60338 -0.44997 1.59805 0.00348 3.13633 -3.07559 0.05725 0.00010 3.14112 -3.14059 0.00043 -3.14086 0.00073 -0.00046 3.14112 0.01623 -3.13647 -3.11166 0.01882 -0.25243 2.92464 2.87582 -0.23029 -0.84914 1.25636 -2.97087 -3.01281 -0.90731 1.14864 1.23292 -2.94476 -0.88881 3.14073 -0.00075 -0.00017 3.14155 0.00025 -3.14138 -3.14133 0.00022 -0.00006 -3.14157 3.14142 -0.00009 0.00001 3.14152 -3.14154 -0.00003 -0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 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 -0.00001 -0.00002 0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00006 -0.00006 0.00000 -0.00010 0.00012 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00019 -0.00008 0.00001 0.00003 -0.00009 -0.00008 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00048 -0.00059 -0.00046 0.00012 -0.00028 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00005 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00006 0.00013 -0.00040 -0.00053 -0.00059 -0.00052 -0.00065 -0.00071 -0.00002 -0.00001 0.00010 0.00011 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00013 -0.00008 0.00014 0.00054 0.00022 0.00061 0.00063 0.00069 0.00055 0.00074 0.00080 0.00066 0.00074 0.00080 0.00066 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00008 0.00004 -0.00005 -0.00002 -0.00001 0.00000 0.00009 0.00003 0.00005 0.00004 0.00000 0.00001 0.00004 -0.00008 0.00007 0.00003 0.00002 -0.00009 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00011 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00008 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00007 0.00001 0.00000 0.00004 -0.00002 0.00012 -0.00021 0.00007 0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00003 -0.00003 -0.00009 0.00015 0.00002 0.00001 -0.00006 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00005 0.00010 -0.00007 -0.00002 -0.00004 -0.00005 0.00008 0.00007 -0.00001 0.00005 0.00009 -0.00008 -0.00026 -0.00004 -0.00009 -0.00013 -0.00018 0.00002 -0.00003 0.00013 0.00008 0.00006 0.00016 -0.00005 0.00005 0.00007 -0.00006 0.00013 0.00000 0.00014 -0.00005 -0.00015 -0.00034 -0.00003 0.00016 0.00025 0.00027 0.00046 0.00055 0.00004 0.00017 -0.00027 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-0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00007 0.00009 -0.00004 -0.00002 -0.00004 -0.00006 0.00007 0.00005 -0.00049 -0.00054 -0.00036 0.00003 -0.00053 -0.00008 -0.00010 -0.00014 -0.00016 0.00005 -0.00001 0.00012 0.00006 0.00007 0.00012 -0.00001 0.00005 0.00009 -0.00006 0.00011 -0.00003 0.00007 -0.00004 -0.00010 -0.00021 -0.00043 -0.00037 -0.00033 -0.00025 -0.00019 -0.00016 0.00002 0.00016 -0.00017 -0.00003 -0.00001 0.00001 0.00004 0.00006 0.00004 0.00002 -0.00003 -0.00005 0.00005 0.00000 0.00016 0.00011 0.00026 0.00083 0.00015 0.00072 0.00073 0.00067 0.00047 0.00070 0.00063 0.00043 0.00068 0.00062 0.00042 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 2.64844 2.66112 1.92262 2.82476 2.48148 2.72117 2.75862 2.66532 2.67086 2.71808 2.87603 2.65777 2.71810 2.67275 2.67390 2.79421 2.92556 2.08965 2.09922 2.07145 2.66412 2.07250 2.10011 2.08650 2.08231 2.66698 2.07041 2.66913 2.07010 2.68960 2.06968 2.07054 1.91342 2.18542 2.18435 2.02559 1.86616 2.07555 2.34148 1.89070 2.26018 2.13229 2.03460 2.10106 2.14595 1.86523 2.33656 2.08140 2.10886 2.06172 2.11252 1.93977 1.94302 1.89456 1.92508 1.89398 1.86497 2.06367 2.11918 2.10030 1.88927 2.26217 2.13174 2.08480 2.11021 2.08812 2.00097 1.86646 1.87652 1.92200 1.92646 1.86557 2.20019 2.03244 2.05003 2.07718 2.10609 2.09992 2.05052 2.12394 2.10872 2.10917 2.09089 2.08313 2.11637 2.08285 2.08397 0.00169 -3.13409 3.14083 0.00506 -0.00110 3.14110 -3.14025 0.00195 0.56345 -1.57237 2.71250 -0.00415 3.10172 -0.00159 3.13470 3.13906 -0.00783 0.00091 3.14135 -3.13953 0.00090 -0.00460 -3.13489 3.13574 0.00545 -3.13983 0.01047 0.00828 -3.12460 3.06721 -0.08781 -0.01591 3.11226 0.59808 2.75155 -1.48358 -2.60363 -0.45016 1.59789 0.00350 3.13648 -3.07577 0.05722 0.00009 3.14113 -3.14055 0.00049 -3.14082 0.00075 -0.00049 3.14107 0.01628 -3.13647 -3.11150 0.01893 -0.25217 2.92547 2.87597 -0.22957 -0.84841 1.25703 -2.97040 -3.01211 -0.90668 1.14908 1.23360 -2.94415 -0.88839 3.14069 -0.00076 -0.00022 3.14152 0.00024 -3.14139 -3.14132 0.00023 -0.00004 -3.14154 3.14141 -0.00009 0.00003 3.14153 -3.14153 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.002019 0.000266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.905905e-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 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 4 10 22 12 13 4 6 11 9 7 8 9 10 14 11 13 12 18 19 20 15 21 23 24 25 16 26 17 27 17 28 29 1.4015 1.4083 1.0174 1.4949 1.3132 1.44 1.4598 1.4104 1.4133 1.4383 1.5219 1.4064 1.4384 1.4143 1.415 1.4786 1.5481 1.1058 1.1109 1.0961 1.4098 1.0967 1.1113 1.1041 1.1019 1.4113 1.0956 1.4124 1.0954 1.4233 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 10 12 4 4 6 1 1 3 7 7 8 3 3 10 5 5 11 5 5 5 12 12 18 4 4 5 1 1 6 3 3 7 2 2 2 8 8 23 2 2 7 6 6 16 10 10 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 22 22 13 6 11 11 3 9 9 8 9 9 10 14 14 11 13 13 12 18 19 18 19 19 5 20 20 6 15 15 7 21 21 8 23 24 23 24 24 7 25 25 16 26 26 17 27 27 17 28 28 16 29 29 109.6297 125.2156 125.1545 116.0476 106.9233 118.9191 134.1575 108.329 129.4982 122.1719 116.5648 120.3839 122.9607 106.8721 133.8733 119.2546 120.8249 118.1305 121.0402 111.1366 111.3282 108.552 110.2976 108.523 106.852 118.2388 121.4169 120.3423 108.2458 129.6145 122.1397 119.4535 120.9035 119.6399 114.6377 106.9497 107.5078 110.1198 110.3828 106.8978 126.0617 116.4479 117.4615 119.0148 120.6668 120.3184 117.4866 121.6903 120.8231 120.8455 119.8003 119.3542 121.2589 119.3402 119.4008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 10 10 22 22 4 4 22 22 13 13 13 12 12 6 6 11 11 4 4 11 11 4 4 6 6 1 1 3 3 8 8 9 9 7 7 7 9 9 9 7 7 8 8 3 3 14 14 3 3 10 10 5 5 13 13 5 5 11 11 5 5 5 18 18 18 19 19 19 1 1 6 6 6 6 26 26 10 10 27 27 14 14 28 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 10 10 10 10 12 12 12 13 13 4 4 4 4 6 6 6 6 11 11 11 11 9 9 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 9 3 9 6 15 6 15 8 23 24 7 25 1 9 1 9 10 14 10 14 7 21 7 21 5 20 5 20 11 13 11 13 12 18 19 12 18 19 4 20 4 20 1 15 1 15 16 26 16 26 3 21 3 21 2 25 2 25 2 23 24 2 23 24 2 23 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 0.0924 -179.5756 179.9588 0.2907 -0.0609 179.975 -179.9274 0.1085 32.3113 -90.0597 155.4358 -0.2396 177.746 -0.0867 179.6107 179.8629 -0.4397 0.0493 179.9868 -179.8892 0.0484 -0.268 -179.6231 179.6648 0.3096 -179.904 0.6029 0.4683 -179.0248 175.7339 -5.0289 -0.9061 178.3311 34.292 157.6735 -84.9838 -149.1626 -25.7811 91.5615 0.1995 179.6983 -176.2185 3.2803 0.0057 179.9731 -179.9427 0.0247 -179.958 0.0416 -0.0265 179.9731 0.9299 -179.7067 -178.285 1.0783 -14.463 167.5696 164.7725 -13.1949 -48.6521 71.9844 -170.2181 -172.6215 -51.985 65.8125 70.6411 -168.7224 -50.9249 179.9503 -0.0429 -0.0095 179.9973 0.0144 -179.9877 -179.9851 0.0128 -0.0033 -179.9986 179.99 -0.0053 0.0008 179.9961 -179.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,8,12,11,9,13,5,7,6,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s5;s4s5;s1s6;s3s7;s2s8;s2s7;s6;s10;s14;s15s16;s8;s8;s9;s11;s1;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.479807 0.000000 2.319813 4.850861 0.000000 1.409823 5.072095 1.440924 0.000000 3.746692 2.896578 2.807126 2.389216 0.000000 2.323401 6.250028 1.452610 2.325922 4.228374 0.000000 4.166387 2.457366 2.402433 2.774088 1.421192 3.820973 0.000000 5.041270 2.548181 4.309536 3.777645 1.503677 5.730145 2.519531 0.000000 2.536723 4.288482 2.485390 1.400197 1.395836 3.665973 2.452752 2.511186 0.000000 1.418710 7.087432 2.323464 2.293175 4.635437 1.438737 4.649845 6.064729 3.663646 0.000000 3.626166 3.696122 1.392223 2.446128 2.456943 2.615039 1.398262 3.816287 2.866984 3.702271 0.000000 6.252757 1.470777 5.103083 4.905901 2.544434 6.549500 2.869168 1.541542 3.808503 7.117990 4.250400 0.000000 5.644073 1.291083 3.767455 4.250868 2.482703 5.108378 1.478053 2.838860 3.778738 6.069925 2.503025 2.390799 0.000000 3.633395 7.054785 2.617877 3.707319 5.411864 1.394640 4.741656 6.908305 5.011129 2.446092 3.376132 7.566426 5.825436 0.000000 2.545593 8.472045 3.661636 3.661825 6.026499 2.480793 6.029025 7.439263 4.996335 1.398492 5.003970 8.511519 7.428108 2.862687 0.000000 4.171295 8.427214 3.819546 4.649691 6.620698 2.400592 6.076736 8.123638 6.030862 2.770401 4.738437 8.873188 7.209607 1.396151 2.445756 0.000000 3.751639 9.043797 4.217607 4.629136 6.874046 2.795854 6.611270 8.348258 6.022075 2.383493 5.397392 9.281946 7.898197 2.442988 1.394869 1.406900 0.000000 5.144924 3.454416 4.848406 4.050685 2.163512 6.196134 3.395027 1.107806 2.678832 6.316971 4.582619 2.175760 3.835647 7.457252 7.639224 8.588988 8.664549 0.000000 5.387342 3.011081 4.752883 4.189787 2.128246 6.135936 3.056158 1.113221 2.951354 6.428444 4.292436 2.181451 3.302942 7.310027 7.777958 8.503768 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15908 0.83117 0.81920 0.74512 0.96123 0.99174 1.17711 0.15679 0.17051 0.47702 1.15977 0.83035 0.88855 0.72568 1.08090 0.99935 0.83136 0.14147 0.07368 0.23872 1.17424 0.81376 0.74738 0.44669 0.92411 0.90353 0.82056 -0.11308 -0.13068 0.22540 1.17435 0.81384 0.76230 0.31619 0.87581 0.90211 0.80630 -0.05044 -0.03917 0.20028 1.17435 0.81387 0.75510 0.38971 0.91649 0.92062 0.75993 -0.10960 -0.25089 0.19448 1.17426 0.81379 0.74986 0.42475 0.91205 0.91715 0.81428 -0.11698 -0.10717 0.22619 1.17427 0.81386 0.74660 0.45549 0.92121 0.91202 0.80589 -0.10623 -0.23466 0.22476 1.17420 0.81419 0.71969 0.65725 0.87369 0.90277 0.92044 0.08839 0.18674 0.22383 1.17425 0.81402 0.74028 0.56082 0.91347 0.94129 0.81192 0.13159 0.23478 0.26189 1.17435 0.81387 0.76163 0.31798 0.90930 0.86057 0.81537 -0.09362 0.00984 0.20626 1.17430 0.81389 0.74635 0.58823 0.92985 0.94979 0.76158 0.17952 0.21259 0.24140 1.17431 0.81424 0.73093 0.65137 0.91563 0.79752 0.92939 0.17551 0.09735 0.21595 1.17441 0.81398 0.76548 0.54077 0.89127 0.94913 0.75152 0.18701 0.19595 0.21294 1.17433 0.81401 0.75020 0.54200 0.92867 0.94234 0.76633 0.08225 0.16550 0.23836 1.17428 0.81412 0.74542 0.52469 0.91152 0.94359 0.79982 0.05401 0.15788 0.25696 1.17436 0.81413 0.75178 0.51556 0.92288 0.92839 0.77642 0.04145 0.07885 0.25274 1.17439 0.81414 0.75541 0.52029 0.94174 0.91415 0.76268 0.13144 -0.04449 0.24521 0.51184 0.26733 0.50916 0.25687 0.52019 0.22882 0.51783 0.23495 0.49979 0.19960 0.50788 0.26562 0.51109 0.26174 0.51820 0.24660 0.51937 0.24026 0.51969 0.23966 0.51915 0.25323 0.51857 0.25378 2.5407 -3.6058 0.0251 4.4111 -102.6248 -83.5259 -103.8141 8.2279 -0.2449 0.9307 -5.9699 13.1291 -7.1592 8.2279 -0.2449 0.9307 112.0834 -18.6196 1.5216 35.0478 -65.3939 -0.3319 -11.9058 -1.5195 2.2610 -2.3280 -5400.6489 -822.2407 -134.7378 278.4886 -29.6389 -21.7951 8.5665 -16.0264 -0.9390 -1051.3920 -969.0459 -201.3646 12.3768 -13.4950 -3.9396 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,8,12,11,9,13,5,7,6,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s5;s4s5;s1s6;s3s7;s2s8;s2s7;s6;s10;s14;s15s16;s8;s8;s9;s11;s1;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537447 0.000000 2.303724 4.915952 0.000000 1.401527 5.138682 1.439980 0.000000 3.769233 2.951531 2.845617 2.420039 0.000000 2.306606 6.320336 1.459795 2.329879 4.273091 0.000000 4.186434 2.489284 2.440090 2.802648 1.438335 3.866457 0.000000 5.109469 2.561386 4.362910 3.844765 1.521894 5.792949 2.518501 0.000000 2.545917 4.350794 2.497684 1.413350 1.406421 3.684328 2.468434 2.573565 0.000000 1.408255 7.156702 2.327805 2.296423 4.672983 1.438353 4.690090 6.133872 3.678947 0.000000 3.625815 3.737386 1.410379 2.454977 2.481297 2.643619 1.415005 3.836246 2.874827 3.725883 0.000000 6.244648 1.494871 5.101845 4.905616 2.532169 6.552081 2.843814 1.548089 3.807795 7.116408 4.233909 0.000000 5.664283 1.313160 3.803380 4.280275 2.502090 5.152877 1.478593 2.819076 3.799909 6.109241 2.519153 2.383906 0.000000 3.635830 7.137961 2.644469 3.731144 5.477275 1.414336 4.805222 6.985003 5.049612 2.461200 3.422551 7.586743 5.887714 0.000000 2.549988 8.552808 3.678908 3.675127 6.073972 2.492755 6.082147 7.519287 5.020023 1.409783 5.041989 8.518990 7.480901 2.879789 0.000000 4.191471 8.525739 3.860562 4.688134 6.699851 2.434837 6.155306 8.219123 6.083321 2.801853 4.799738 8.906383 7.286816 1.411302 2.471215 0.000000 3.771585 9.144305 4.255860 4.663246 6.946802 2.827080 6.687709 8.446366 6.068433 2.412580 5.457562 9.311246 7.974189 2.465194 1.412439 1.423253 0.000000 5.228249 3.499184 4.930285 4.131997 2.182445 6.289217 3.429105 1.105780 2.737990 6.407405 4.641038 2.192486 3.858126 7.571304 7.739238 8.719799 8.789803 0.000000 5.527571 2.894563 4.792429 4.302956 2.150843 6.193429 2.978352 1.110913 3.088988 6.536469 4.246245 2.173341 3.145163 7.357775 7.903460 8.586414 8.820333 1.780202 0.000000 2.879897 5.018087 3.494465 2.194125 2.176488 4.520849 3.464887 2.808436 1.096139 4.213712 3.970916 4.190589 4.677412 5.925133 5.428614 6.832719 6.622976 2.549911 3.260193 0.000000 4.490195 4.031955 2.186499 3.460500 3.471125 2.992479 2.177140 4.694531 3.971354 4.304576 1.096711 4.838711 2.737904 3.311361 5.485122 4.720637 5.631149 5.579420 5.049293 5.067430 0.000000 1.017378 7.157675 3.284868 2.154953 4.266549 3.287179 4.932996 5.435086 2.898806 2.160584 4.548333 6.680039 6.402315 4.558531 2.904097 4.939104 4.274075 5.359046 5.832990 2.841274 5.464348 0.000000 6.299261 2.106747 5.239471 5.023904 2.886852 6.633030 3.198847 2.194376 3.991172 7.159303 4.454670 1.111345 2.874545 7.658078 8.529800 8.943410 9.322780 2.487153 3.093207 4.339608 5.051587 6.711881 0.000000 7.203944 2.108735 6.151560 5.888630 3.484143 7.608337 3.870572 2.192323 4.699898 8.136401 5.276636 1.104112 3.246209 8.651500 9.538343 9.973628 10.363226 2.575292 2.455635 4.925241 5.845661 7.569789 1.779740 0.000000 6.235518 2.056091 4.139858 4.910592 3.476895 5.324941 2.214299 3.899128 4.670798 6.461081 2.737940 3.387980 1.101906 5.810291 7.768533 7.220360 8.077215 4.953808 4.106069 5.623550 2.504457 7.064527 3.832687 4.136928 0.000000 4.493236 6.856911 2.986905 4.302840 5.644630 2.186639 4.718772 7.096553 5.484541 3.462562 3.306268 7.508433 5.571820 1.095609 3.975352 2.180189 3.457912 7.802389 7.449477 6.460166 2.847796 5.467940 7.602972 8.559582 5.302164 0.000000 2.887218 9.275740 4.517991 4.212958 6.628939 3.491060 6.833616 7.995973 5.431990 2.193175 5.918993 9.096091 8.276043 3.975209 1.095434 3.465620 2.186443 8.082625 8.371662 5.634943 6.461506 2.851274 9.087252 10.078934 8.653579 5.070751 0.000000 5.285789 9.255106 4.794273 5.731622 7.638056 3.429577 6.969353 9.150702 7.110432 3.896896 5.572682 9.750815 7.987789 2.174309 3.453520 1.095219 2.180228 9.703931 9.504590 7.896042 5.311824 6.029265 9.785197 10.819206 7.794782 2.508675 4.357834 0.000000 4.698217 10.239274 5.349618 5.696059 8.016032 3.922600 7.782994 9.507055 7.088207 3.409601 6.549789 10.393531 9.067427 3.449705 2.170738 2.181113 1.095677 9.814243 9.873483 7.576013 6.690339 5.059674 10.388181 11.443919 9.152419 4.351985 2.510646 2.498022 0.000000 1.5344391 0.2528769 0.2187847 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7211 LenP2D= 24354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.165147501117 -687.226347287521 -0.061199786403 -687.320134267542 -0.093786980021 -687.015788266338 0.304346001203 -687.358806094699 -0.343017828361 -687.386922242758 -0.028116148059 -687.388027299209 -0.001105056451 -687.388085104908 -0.000057805699 -687.388091656665 -0.000006551757 -687.388125105228 -0.000033448563 -687.388125073917 0.000000031311 -687.388125315204 -0.000000241286 -687.388125410656 -0.000000095453 -687.388125415063 -0.000000004407 -687.388125415249 -0.000000000186 -687.388125415255 -0.000000000006 -687.388125415262 -0.000000000007 -687.388125415 17 6.844282602837e+02 -3.737999352242e+03 1.295768352119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.99607588e-01 -1.41864594e+00 9.86410283e-03 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 7 7 6 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 -0.001664392 0.029034336 0.000291722 -0.023582579 0.009071896 -0.002934132 0.010400242 -0.011086348 -0.000473618 0.011720807 -0.002789842 0.000248896 -0.002572349 -0.006432030 -0.003654355 -0.006936620 -0.014836683 -0.000048039 -0.011059889 0.006203288 -0.000120218 -0.008946391 -0.008549394 0.005805460 0.005920849 0.001964487 -0.000669959 -0.010709209 -0.005814869 0.000183324 0.002793306 0.005878890 0.001079043 -0.006874764 -0.004502782 -0.000711154 0.017700043 -0.001449746 0.003736363 -0.002442788 0.008029294 0.000114877 -0.004297873 -0.007219204 -0.000024699 0.007183064 0.009421221 -0.000015449 0.012698483 0.001022907 -0.000219445 0.000876457 0.000461753 0.000720002 -0.000767320 0.001499704 -0.001018176 -0.002773779 -0.007486511 -0.000094470 -0.001174158 0.005139298 -0.000002971 0.001497987 -0.014259583 -0.000184742 0.000708673 0.002336522 0.002956748 0.004341901 0.000370701 -0.003926099 -0.001412233 0.001954193 -0.000906031 -0.001093865 0.005250777 0.000073336 0.003408118 -0.006520781 -0.000126430 0.003089489 0.003736291 -0.000007856 0.003968790 -0.000427787 -0.000071927 0.029034336 0.006864749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.393740860031 -687.393748308487 -0.000007448456 -687.393748240494 0.000000067992 -687.393748363076 -0.000000122582 -687.393748370261 -0.000000007185 -687.393748371992 -0.000000001731 -687.393748372191 -0.000000000199 -687.393748372205 -0.000000000015 -687.393748372206 -0.000000000001 -687.393748372 9 6.839039626755e+02 -3.723367156471e+03 1.288733551679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15909 0.83116 0.81962 0.74589 0.96458 0.99034 1.17484 0.14333 0.18268 0.47138 1.15990 0.83023 0.89570 0.75928 1.06176 0.98107 0.82710 0.15019 0.08760 0.23848 1.17426 0.81378 0.74564 0.46746 0.91748 0.90016 0.81934 -0.11816 -0.12339 0.22761 1.17435 0.81387 0.76189 0.31890 0.87321 0.90358 0.80745 -0.04872 -0.04557 0.20120 1.17440 0.81388 0.75453 0.41203 0.90999 0.91143 0.75363 -0.10813 -0.26479 0.19471 1.17428 0.81382 0.74804 0.44613 0.90522 0.91266 0.81343 -0.12198 -0.10725 0.22771 1.17430 0.81389 0.74719 0.46123 0.91407 0.90623 0.80217 -0.11682 -0.23994 0.23183 1.17423 0.81420 0.71996 0.66543 0.86408 0.90458 0.91732 0.09674 0.20020 0.21275 1.17428 0.81405 0.73897 0.57400 0.90467 0.93460 0.80973 0.14670 0.23279 0.26683 1.17435 0.81388 0.76128 0.32191 0.90716 0.86292 0.81628 -0.09696 0.01177 0.20658 1.17434 0.81391 0.74562 0.60779 0.91949 0.94380 0.75562 0.17219 0.21273 0.24395 1.17433 0.81423 0.73230 0.65331 0.92438 0.79306 0.91793 0.20115 0.09049 0.18783 1.17444 0.81399 0.76580 0.55426 0.88398 0.94399 0.75046 0.18060 0.19744 0.21161 1.17437 0.81404 0.74978 0.55704 0.91908 0.93478 0.76116 0.07844 0.16365 0.24238 1.17432 0.81415 0.74436 0.53858 0.90263 0.93537 0.79733 0.05157 0.15192 0.26083 1.17439 0.81416 0.75165 0.52785 0.91529 0.92117 0.77228 0.04149 0.07820 0.25675 1.17442 0.81416 0.75530 0.53360 0.93581 0.90517 0.75761 0.12751 -0.03801 0.24904 0.51195 0.26944 0.50840 0.25899 0.51490 0.24088 0.51462 0.24260 0.49256 0.20122 0.50885 0.26897 0.51516 0.25495 0.51692 0.24757 0.51579 0.24864 0.51486 0.25149 0.51576 0.25973 0.51576 0.25960 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 N N C 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 -0.482917 0.008695 0.175826 0.239834 0.448308 0.187953 0.305860 -0.569489 -0.596629 0.220816 -0.589436 -0.488998 -0.476560 -0.394709 -0.371060 -0.253239 -0.214624 0.218608 0.232614 0.244221 0.242773 0.306214 0.222181 0.229890 0.235508 0.235568 0.233649 0.224507 0.224633 0.00000 1.09513521e+00 -1.41776781e+00 2.88477638e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7836 -3.6036 0.0073 4.5535 -103.5126 -83.4501 -104.2699 8.1392 -0.3973 1.2110 -6.4350 13.6275 -7.1924 8.1392 -0.3973 1.2110 122.9735 -17.8044 1.0905 35.8345 -65.5064 -1.5447 -11.6066 -0.9278 2.2584 -1.8694 -5512.0402 -823.0915 -141.7674 286.6482 -20.2965 -23.4754 8.7950 -6.1976 -3.9972 -1062.3977 -991.7637 -204.6758 13.4476 -12.3096 -7.0003 0 -687.3937484 4.365E-9 2.226E-5 -4.7843018,10.1316854,-5.3473836,6.0512938,-0.2953944,0.9003497 C01 [X(C15H12N2)] 1.0951352 -1.4177678 0.0028848 @ 0.000005359 0.000066242 -0.000003600 0.000025756 -0.000037512 -0.000021334 0.000025240 -0.000042130 0.000000012 0.000039158 -0.000011013 -0.000004706 -0.000018315 0.000008645 0.000008461 -0.000006223 -0.000008195 0.000005716 0.000084775 0.000005292 -0.000005703 -0.000010841 -0.000049167 0.000035347 0.000008129 0.000008855 0.000008633 -0.000047424 -0.000026554 -0.000001318 -0.000061808 0.000033238 -0.000000347 -0.000004592 0.000060293 0.000015125 -0.000048524 0.000013233 0.000029040 0.000005052 0.000016407 -0.000001933 -0.000005981 -0.000004922 0.000002070 -0.000010309 0.000009223 -0.000002690 0.000009984 -0.000010022 -0.000001665 0.000004397 -0.000007665 -0.000002028 0.000003452 0.000016322 -0.000029281 -0.000013187 -0.000017005 0.000002475 -0.000001478 0.000007135 -0.000003865 0.000003198 -0.000027307 0.000004889 -0.000011619 0.000007856 0.000007228 -0.000003233 -0.000015895 -0.000006409 0.000010090 0.000007584 -0.000025311 0.000004822 0.000008224 -0.000005021 0.000010094 -0.000008889 0.000002118 0.000001125 0.000004658 -0.000004478 0.000002905 -0.000006931 -0.000001426 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,8,12,11,9,13,5,7,6,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s5;s4s5;s1s6;s3s7;s2s8;s2s7;s6;s10;s14;s15s16;s8;s8;s9;s11;s1;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000284985 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,14,15,8,12,11,9,13,5,7,6,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s5;s4s5;s1s6;s3s7;s2s8;s2s7;s6;s10;s14;s15s16;s8;s8;s9;s11;s1;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21579.inp" -scrdir="/scratch/" chk=000284985-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 000284985 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 14 14 12 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 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 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 2 2 0 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 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| 0.000094 0.000023 0.004145 0.000922 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.506887e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.3358938803 194 456 194 58 58 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 29 29 29 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,8,12,11,9,13,5,7,6,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s5;s4s5;s1s6;s3s7;s2s8;s2s7;s6;s10;s14;s15s16;s8;s8;s9;s11;s1;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537447 0.000000 2.303724 4.915952 0.000000 1.401528 5.138682 1.439981 0.000000 3.769233 2.951531 2.845617 2.420038 0.000000 2.306606 6.320335 1.459795 2.329879 4.273092 0.000000 4.186434 2.489284 2.440090 2.802648 1.438336 3.866456 0.000000 5.109469 2.561386 4.362910 3.844764 1.521894 5.792948 2.518501 0.000000 2.545917 4.350794 2.497684 1.413349 1.406421 3.684327 2.468434 2.573565 0.000000 1.408254 7.156701 2.327805 2.296423 4.672983 1.438353 4.690089 6.133872 3.678946 0.000000 3.625816 3.737385 1.410379 2.454977 2.481298 2.643619 1.415004 3.836246 2.874827 3.725882 0.000000 6.244647 1.494871 5.101844 4.905615 2.532168 6.552081 2.843814 1.548089 3.807795 7.116407 4.233908 0.000000 5.664283 1.313160 3.803379 4.280275 2.502091 5.152877 1.478594 2.819077 3.799909 6.109241 2.519153 2.383906 0.000000 3.635830 7.137961 2.644469 3.731144 5.477276 1.414336 4.805222 6.985003 5.049612 2.461200 3.422551 7.586742 5.887713 0.000000 2.549988 8.552808 3.678909 3.675127 6.073972 2.492755 6.082147 7.519287 5.020023 1.409783 5.041989 8.518990 7.480901 2.879789 0.000000 4.191470 8.525739 3.860562 4.688134 6.699852 2.434837 6.155305 8.219123 6.083321 2.801853 4.799738 8.906382 7.286816 1.411301 2.471215 0.000000 3.771585 9.144305 4.255861 4.663247 6.946803 2.827081 6.687709 8.446366 6.068433 2.412581 5.457562 9.311246 7.974189 2.465194 1.412439 1.423253 0.000000 5.228249 3.499185 4.930284 4.131996 2.182445 6.289217 3.429105 1.105780 2.737990 6.407405 4.641037 2.192486 3.858127 7.571304 7.739238 8.719799 8.789803 0.000000 5.527572 2.894563 4.792429 4.302955 2.150842 6.193429 2.978352 1.110913 3.088988 6.536469 4.246245 2.173341 3.145163 7.357775 7.903460 8.586413 8.820333 1.780203 0.000000 2.879897 5.018087 3.494465 2.194124 2.176488 4.520849 3.464887 2.808437 1.096139 4.213712 3.970916 4.190589 4.677413 5.925133 5.428614 6.832718 6.622976 2.549911 3.260193 0.000000 4.490195 4.031955 2.186498 3.460499 3.471125 2.992478 2.177140 4.694532 3.971354 4.304576 1.096711 4.838710 2.737904 3.311361 5.485122 4.720636 5.631149 5.579420 5.049293 5.067430 0.000000 1.017379 7.157675 3.284869 2.154954 4.266549 3.287180 4.932996 5.435087 2.898806 2.160584 4.548333 6.680039 6.402316 4.558531 2.904098 4.939104 4.274076 5.359045 5.832991 2.841273 5.464348 0.000000 6.299261 2.106747 5.239471 5.023904 2.886853 6.633030 3.198848 2.194377 3.991173 7.159303 4.454670 1.111345 2.874546 7.658079 8.529801 8.943410 9.322780 2.487154 3.093207 4.339608 5.051587 6.711881 0.000000 7.203944 2.108735 6.151560 5.888629 3.484143 7.608337 3.870572 2.192323 4.699898 8.136401 5.276635 1.104112 3.246209 8.651500 9.538344 9.973628 10.363227 2.575293 2.455635 4.925241 5.845662 7.569789 1.779740 0.000000 6.235519 2.056090 4.139858 4.910592 3.476895 5.324941 2.214299 3.899128 4.670799 6.461082 2.737941 3.387980 1.101906 5.810291 7.768534 7.220360 8.077216 4.953808 4.106070 5.623550 2.504457 7.064528 3.832687 4.136927 0.000000 4.493236 6.856910 2.986904 4.302840 5.644630 2.186639 4.718771 7.096553 5.484541 3.462562 3.306268 7.508432 5.571819 1.095609 3.975353 2.180189 3.457912 7.802389 7.449477 6.460166 2.847795 5.467940 7.602972 8.559582 5.302164 0.000000 2.887217 9.275739 4.517991 4.212958 6.628939 3.491060 6.833616 7.995973 5.431990 2.193175 5.918993 9.096090 8.276043 3.975208 1.095434 3.465620 2.186444 8.082624 8.371662 5.634943 6.461505 2.851274 9.087252 10.078933 8.653579 5.070751 0.000000 5.285789 9.255106 4.794273 5.731622 7.638056 3.429577 6.969353 9.150702 7.110432 3.896896 5.572682 9.750814 7.987789 2.174309 3.453520 1.095219 2.180228 9.703931 9.504590 7.896042 5.311823 6.029265 9.785198 10.819206 7.794783 2.508676 4.357834 0.000000 4.698216 10.239273 5.349618 5.696059 8.016032 3.922600 7.782993 9.507055 7.088206 3.409601 6.549789 10.393530 9.067426 3.449704 2.170737 2.181112 1.095676 9.814243 9.873482 7.576012 6.690338 5.059674 10.388181 11.443918 9.152419 4.351985 2.510646 2.498022 0.000000 C15H12N2 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,14,15,8,12,11,9,13,5,7,6,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:29NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s5;s5;s4s5;s1s6;s3s7;s2s8;s2s7;s6;s10;s14;s15s16;s8;s8;s9;s11;s1;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5344390 0.2528770 0.2187847 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= 8001 NPrTT= 41434 LenC2= 7211 LenP2D= 24354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.187036768666 -687.244694424769 -0.057657656103 -687.326798246603 -0.082103821834 -687.050285012291 0.276513234312 -687.367616756718 -0.317331744427 -687.392154516327 -0.024537759609 -687.393645360234 -0.001490843908 -687.393738546142 -0.000093185907 -687.393743207549 -0.000004661407 -687.393751663388 -0.000008455839 -687.393751408288 0.000000255100 -687.393751958530 -0.000000550242 -687.393752028989 -0.000000070459 -687.393752037162 -0.000000008173 -687.393752037413 -0.000000000252 -687.393752037442 -0.000000000029 -687.393752037468 -0.000000000025 -687.393752037 17 6.839039321446e+02 -3.723367073110e+03 1.288733495047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.76D-15 1.11D-09 XBig12= 9.61D+02 1.82D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 2.01D+02 2.51D+00. 87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 9.15D-01 7.81D-02. 87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 5.13D-04 1.43D-03. 66 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 8.08D-08 1.86D-05. 13 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 8.16D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 1.88D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.934 -4.267 170.144 -0.339 -2.067 76.835 628.280 3.849 379.625 -0.299 -7.039 121.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1634.100S 2018-03-29T06:07:21.000+02:00 -14.05026 -13.98412 -9.95433 -9.95088 -9.92889 -9.92207 -9.91690 -9.91554 -9.91482 -9.91446 -9.91364 -9.91343 -9.91124 -9.91037 -9.91013 -9.90452 -9.90450 -0.90748 -0.83884 -0.77778 -0.77274 -0.72330 -0.69794 -0.68798 -0.66922 -0.65135 -0.60558 -0.57020 -0.56549 -0.54416 -0.53264 -0.49351 -0.49237 -0.46138 -0.44764 -0.42871 -0.41614 -0.40932 -0.39827 -0.39368 -0.39214 -0.39054 -0.37457 -0.35450 -0.35156 -0.33896 -0.33348 -0.32210 -0.31711 -0.30725 -0.30362 -0.29489 -0.26826 -0.24909 -0.22599 -0.19700 -0.18748 -0.18613 -0.06716 -0.06432 -0.02756 -0.00876 0.02343 0.04826 0.08819 0.09269 0.09638 0.10158 0.11073 0.11895 0.12357 0.12558 0.12823 0.13734 0.13925 0.15778 0.16154 0.17523 0.17873 0.18450 0.19845 0.19882 0.20464 0.21100 0.22536 0.22994 0.23684 0.23943 0.25484 0.26368 0.26803 0.27165 0.27834 0.28088 0.29504 0.30192 0.30632 0.31333 0.32863 0.33226 0.34233 0.34872 0.35387 0.35861 0.36363 0.36889 0.37234 0.37489 0.37937 0.38928 0.39283 0.39911 0.40283 0.40743 0.41231 0.41565 0.42332 0.43933 0.44877 0.45527 0.45983 0.47450 0.48706 0.49224 0.50701 0.51950 0.53084 0.55777 0.56353 0.57195 0.59545 0.60105 0.61019 0.61490 0.62450 0.64216 0.64680 0.66090 0.67961 0.69373 0.72235 0.73729 0.77392 0.80824 0.81825 0.82736 0.84988 0.88108 0.89150 0.90656 0.92750 0.93472 0.95562 0.95836 0.97517 0.98678 1.00651 1.02885 1.05389 1.08513 1.09180 1.11231 1.12443 1.13920 1.16514 1.17217 1.18709 1.22080 1.22961 1.25087 1.28262 1.34520 1.36896 1.40182 1.45991 1.48449 1.50147 22.27763 22.44409 22.51910 22.55467 22.57438 22.57897 22.61034 22.61881 22.65816 22.66875 22.68286 22.73634 22.74607 22.77711 22.81952 31.51308 31.53340 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 N N C 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 -0.482916 0.008695 0.175823 0.239850 0.448269 0.187931 0.305830 -0.569462 -0.596600 0.220826 -0.589428 -0.488996 -0.476558 -0.394711 -0.371062 -0.253235 -0.214621 0.218607 0.232613 0.244221 0.242775 0.306214 0.222182 0.229888 0.235508 0.235569 0.233652 0.224505 0.224633 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 N N C C C C C C C C C C C C C C C -0.176703 0.008695 0.175823 0.239850 0.448269 0.187931 0.305830 -0.118242 -0.352380 0.220826 -0.346652 -0.036926 -0.241050 -0.159142 -0.137410 -0.028730 0.010012 0.00000 -1.08374359e+00 -1.42649339e+00 -6.66364718e-03 3.25933817e+02 -4.26709180e+00 1.70144342e+02 -3.38544692e-01 -2.06668834e+00 7.68346585e+01 -6.2570 -0.0006 0.0003 0.0006 2.0498 5.9442 63.5360 92.5296 140.7455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.5338 92.5277 140.7448 150.4699 195.0115 230.8758 303.0878 319.2264 335.5414 352.3188 424.9999 447.2474 458.2088 480.0040 508.8020 531.4374 541.0805 571.4108 590.1331 614.8149 667.7127 705.4791 720.4612 743.4732 754.5443 767.4354 777.6045 791.7681 843.3971 855.9801 862.7958 871.3707 888.1653 923.1848 936.3663 939.7218 971.4764 974.7512 1006.9535 1017.6019 1055.1661 1106.6582 1141.1333 1166.5264 1174.3654 1186.1842 1209.5514 1222.1531 1232.7847 1253.7597 1260.9817 1305.4486 1316.4309 1332.8971 1353.0311 1362.2582 1399.1852 1419.1894 1446.3093 1447.3537 1454.0878 1468.8214 1482.5526 1494.2098 1563.5024 1590.8975 1599.6832 1622.7358 1642.9287 2956.3530 2965.0923 3038.2272 3052.2768 3062.1264 3125.7252 3127.7521 3128.6310 3135.4600 3148.3863 3166.0611 3609.2309 4.7408 3.7529 3.2259 5.1978 3.8701 2.9450 4.6024 4.9365 4.4625 4.5425 2.7588 2.9976 2.7816 6.2621 1.1393 4.8195 4.7271 3.7613 5.2935 6.4448 3.9121 4.8636 3.6415 2.1986 1.9767 3.3262 2.7787 4.2031 4.4735 1.4570 3.9021 1.4700 1.4215 2.9889 1.4023 1.6982 3.7234 1.3120 2.6694 1.9920 2.0919 1.9499 2.2191 1.1342 1.2906 1.6019 1.8918 1.6280 1.3404 3.2411 1.5584 1.4000 2.0477 1.8282 1.4599 1.8169 3.6869 3.8406 1.1280 3.1482 1.1891 2.7819 4.2441 4.3891 7.1849 6.4607 7.4578 6.9370 7.9597 1.0685 1.0641 1.0946 1.0949 1.0901 1.0914 1.0855 1.0920 1.0894 1.0953 1.1002 1.0802 0.0113 0.0189 0.0377 0.0693 0.0867 0.0925 0.2491 0.2964 0.2960 0.3322 0.2936 0.3533 0.3441 0.8501 0.1738 0.8020 0.8154 0.7236 1.0862 1.4353 1.0276 1.4262 1.1137 0.7160 0.6631 1.1542 0.9899 1.5525 1.8748 0.6290 1.7114 0.6576 0.6607 1.5009 0.7244 0.8836 2.0704 0.7344 1.5947 1.2153 1.3722 1.4070 1.7026 0.9094 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