Gaussian 09 GINC-KIMIK2080 CBGUSER 000263108 EM64L-G09RevD.01 6-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 170.14579999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3/rA:35NC3C3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s3;s4;s6;s7;s1;s1;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3853.inp" -scrdir="/scratch/" chk=000263108.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 000263108 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 13 14 3 4 5 6 9 7 10 15 16 8 11 8 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.5039 1.4953 1.4921 1.4098 1.4121 1.5147 1.4107 1.4988 1.4102 1.4967 1.1179 1.1148 1.3982 1.4974 1.3999 1.4976 1.0884 1.0985 1.1015 1.0984 1.0949 1.105 1.0974 1.0973 1.0989 1.0986 1.0993 1.099 1.0971 1.1012 1.0994 1.102 1.1007 1.0988 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 5 5 13 3 3 4 2 2 6 2 2 7 1 1 1 2 2 15 3 3 8 4 4 8 6 6 7 3 3 3 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 14 4 5 5 6 9 9 7 10 10 2 15 16 15 16 16 8 11 11 8 12 12 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.5377 111.6767 110.1713 120.4673 119.8858 119.6336 119.5532 121.769 118.6775 119.4571 120.0744 120.4679 111.8913 112.3524 107.1508 110.1084 109.242 105.8309 119.6882 121.1124 119.1995 119.7125 121.5923 118.695 121.1149 119.46 119.4251 111.3448 112.6786 110.8344 106.8744 107.6382 107.2106 113.4218 110.8706 111.0595 106.2561 107.5388 107.3838 112.4726 111.1681 111.2847 107.0618 107.052 107.5357 111.1859 111.1 112.5376 107.6616 107.0253 107.0734 109.1416 115.1009 108.7317 108.4548 106.9539 108.157 109.0247 115.0301 108.6475 108.6527 107.1335 108.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 8 1 1 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 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 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 7 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 2 15 16 2 15 16 30 31 32 30 31 32 33 34 35 33 34 35 6 9 6 9 7 10 7 10 1 15 16 1 15 16 8 11 8 11 18 19 20 18 19 20 8 12 8 12 21 22 23 21 22 23 7 17 7 17 24 25 26 24 25 26 6 17 6 17 27 28 29 27 28 29 178.8098 54.3488 -61.4739 56.4803 -67.9807 176.1965 60.048 -62.1351 176.3838 -176.7285 61.0884 -60.3927 -177.806 59.8919 -61.3669 60.2285 -62.0736 176.6676 0.1219 -179.6703 -178.5484 1.6594 -0.805 179.4939 177.8686 -1.8325 -108.563 17.1394 132.956 72.7556 -161.5421 -45.7254 0.468 -179.5831 -179.7334 0.2155 -128.0501 -7.9797 112.1617 52.1559 172.2263 -67.6323 0.8979 -178.9376 -179.4022 0.7623 -164.9172 -45.4679 73.8364 15.3847 134.8341 -105.8617 -0.3746 179.6245 179.6755 -0.3254 177.7843 -62.1714 57.6706 -2.2665 117.7778 -122.3802 -0.3138 179.6871 179.5265 -0.4726 -60.1438 59.7456 179.8015 120.0191 -120.0915 -0.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 39697 LenC2= 7588 LenP2D= 25313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.93D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00119 0.00247 0.00436 0.00495 0.00560 0.00712 0.00976 0.01393 0.01477 0.01532 0.01546 0.01753 0.01954 0.02079 0.02094 0.02199 0.02554 0.05662 0.06335 0.06513 0.06883 0.06995 0.07080 0.07119 0.07134 0.07184 0.07205 0.07223 0.07308 0.07339 0.07390 0.09701 0.13948 0.14592 0.15403 0.15548 0.15906 0.15979 0.15992 0.15997 0.16000 0.16002 0.16005 0.16014 0.16016 0.16047 0.16062 0.16083 0.16164 0.16214 0.16358 0.16559 0.18098 0.19821 0.22884 0.23571 0.24769 0.24961 0.25009 0.25209 0.26097 0.26789 0.29336 0.31171 0.31998 0.32287 0.32410 0.32586 0.32661 0.32932 0.33119 0.33278 0.33335 0.33456 0.33533 0.33602 0.33608 0.33679 0.33723 0.33758 0.33776 0.33849 0.33927 0.33969 0.34011 0.34071 0.34235 0.34341 0.34493 0.34990 0.36897 0.38310 0.42426 0.43136 0.44596 0.46380 0.49213 0.57632 RFO step: Lambda=-2.43450847D-07. 1 2 0.00128686 0.00000081 0.00000069 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A56 A57 A58 A59 A60 A61 A62 A63 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 2.82256 2.78893 2.78779 2.70087 2.69990 2.88879 2.69620 2.88349 2.69121 2.87625 2.10900 2.09377 2.67216 2.87716 2.67156 2.87412 2.07445 2.09262 2.08789 2.08064 2.08316 2.08528 2.09695 2.08537 2.09141 2.09234 2.09261 2.09059 2.08567 2.08915 2.11812 2.08799 2.08845 2.11865 2.08419 1.94441 1.98177 1.95727 2.11163 2.10286 2.06815 2.08152 2.11083 2.09080 2.08504 2.09520 2.10280 1.98463 1.93236 1.85540 1.92930 1.90211 1.85366 2.07488 2.13438 2.07392 2.07382 2.12576 2.08358 2.13948 2.07113 2.07258 1.95001 1.95316 1.94581 1.86701 1.86938 1.87375 1.95166 1.92252 1.94024 1.89294 1.86729 1.88688 1.92936 1.95677 1.95632 1.87565 1.87402 1.86748 1.95220 1.95256 1.93439 1.86448 1.87625 1.88002 1.91662 1.97861 1.91475 1.88266 1.88657 1.88211 1.91073 1.97523 1.91412 1.88206 1.88878 1.89082 -2.97443 1.12436 -0.88159 1.07878 -1.10562 -3.11156 1.00500 -1.10207 3.07609 -3.03507 1.14105 -0.96398 -3.01838 1.16493 -0.94852 1.04151 -1.05837 3.11137 -0.00304 3.13091 -3.10867 0.02528 0.00183 -3.12136 3.10816 -0.01504 -1.92665 0.25938 2.29034 1.25002 -2.84713 -0.81617 0.00258 3.14000 -3.13147 0.00596 -1.18849 0.90468 3.00356 1.94543 -2.24459 -0.14571 -0.00017 -3.13334 3.12294 -0.01024 -2.76673 -0.66048 1.43066 0.39346 2.49970 -1.69234 -0.00097 3.13748 -3.13854 -0.00009 -3.11869 -1.02628 1.07445 0.01874 2.11115 -2.07130 -0.00025 -3.13870 3.13314 -0.00532 -1.10867 0.98237 3.08096 2.04138 -2.15076 -0.05217 0.00013 0.00002 0.00009 -0.00001 0.00012 0.00002 0.00006 0.00000 -0.00009 0.00002 -0.00002 -0.00001 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00004 -0.00009 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00006 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00006 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00019 0.00011 -0.00014 0.00005 -0.00009 0.00006 -0.00006 -0.00018 -0.00002 -0.00004 -0.00010 -0.00015 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00023 -0.00010 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 0.00002 -0.00004 -0.00004 -0.00036 -0.00025 -0.00002 0.00011 -0.00011 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-0.00016 -0.00016 2.82310 2.78914 2.78817 2.70071 2.70021 2.88875 2.69637 2.88344 2.69094 2.87629 2.10889 2.09372 2.67196 2.87715 2.67167 2.87412 2.07446 2.09277 2.08760 2.08048 2.08314 2.08529 2.09695 2.08536 2.09142 2.09231 2.09259 2.09057 2.08566 2.08913 2.11808 2.08796 2.08843 2.11868 2.08414 1.94420 1.98161 1.95696 2.11156 2.10290 2.06817 2.08155 2.11114 2.09047 2.08505 2.09529 2.10270 1.98477 1.93207 1.85524 1.92945 1.90227 1.85365 2.07486 2.13435 2.07396 2.07384 2.12579 2.08353 2.13951 2.07115 2.07253 1.94976 1.95341 1.94583 1.86667 1.86908 1.87435 1.95164 1.92238 1.94024 1.89306 1.86731 1.88692 1.92933 1.95652 1.95658 1.87566 1.87397 1.86754 1.95214 1.95254 1.93439 1.86452 1.87628 1.88003 1.91664 1.97854 1.91456 1.88284 1.88663 1.88211 1.91077 1.97519 1.91405 1.88205 1.88875 1.89092 -2.97494 1.12378 -0.88192 1.07901 -1.10546 -3.11115 1.00525 -1.10202 3.07631 -3.03546 1.14045 -0.96440 -3.01883 1.16449 -0.94901 1.04175 -1.05812 3.11156 -0.00278 3.13045 -3.10799 0.02524 0.00169 -3.12173 3.10761 -0.01581 -1.92787 0.25800 2.28912 1.24921 -2.84810 -0.81698 0.00230 3.13926 -3.13103 0.00593 -1.18966 0.90309 3.00292 1.94353 -2.24691 -0.14707 -0.00014 -3.13342 3.12320 -0.01008 -2.76761 -0.66133 1.42976 0.39234 2.49862 -1.69347 -0.00080 3.13771 -3.13792 0.00058 -3.12013 -1.02789 1.07292 0.01683 2.10907 -2.07330 -0.00029 -3.13880 3.13319 -0.00531 -1.10872 0.98231 3.08090 2.04123 -2.15092 -0.05233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000026 0.004441 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.790943e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 13 14 3 4 5 6 9 7 10 15 16 8 11 8 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4936 1.4758 1.4752 1.4292 1.4287 1.5287 1.4268 1.5259 1.4241 1.522 1.116 1.108 1.414 1.5225 1.4137 1.5209 1.0978 1.1074 1.1049 1.101 1.1024 1.1035 1.1097 1.1035 1.1067 1.1072 1.1074 1.1063 1.1037 1.1055 1.1209 1.1049 1.1052 1.1211 1.1029 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A56 A57 A58 A59 A60 A61 A62 A63 5 5 13 3 3 4 2 2 6 2 2 7 1 1 1 2 2 15 3 3 8 4 4 8 6 6 7 3 3 3 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 14 4 5 5 6 9 9 7 10 10 2 15 16 15 16 16 8 11 11 8 12 12 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.4064 113.5469 112.1434 120.9875 120.4852 118.4961 119.2625 120.9419 119.7942 119.4638 120.0461 120.4816 113.7112 110.7159 106.3067 110.541 108.9827 106.207 118.8821 122.2908 118.8266 118.8209 121.7971 119.3803 122.583 118.6668 118.75 111.7274 111.9075 111.4865 106.9717 107.1074 107.3578 111.8218 110.1524 111.1674 108.4577 106.9878 108.1102 110.5442 112.1149 112.0887 107.4667 107.3734 106.9988 111.8527 111.8736 110.8324 106.8269 107.5013 107.7174 109.8141 113.3658 109.7069 107.8684 108.0924 107.8368 109.4769 113.1721 109.6707 107.8342 108.2191 108.3359 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 1 1 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 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 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 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 2 15 16 2 15 16 30 31 32 30 31 32 33 34 35 33 34 35 6 9 6 9 7 10 7 10 1 15 16 1 15 16 8 11 8 11 18 19 20 18 19 20 8 12 8 12 21 22 23 21 22 23 7 17 7 17 24 25 26 24 25 26 6 17 6 17 27 28 29 27 28 -170.4222 64.4208 -50.5114 61.8097 -63.3472 -178.2794 57.5823 -63.1439 176.2471 -173.8967 65.3771 -55.232 -172.9407 66.7455 -54.3462 59.6739 -60.64 178.2683 -0.1743 179.3879 -178.1137 1.4485 0.1047 -178.841 178.0842 -0.8615 -110.3889 14.8613 131.2267 71.6211 -163.1287 -46.7633 0.1475 179.9089 -179.4198 0.3415 -68.0953 51.8345 172.0914 111.4647 -128.6056 -8.3487 -0.0097 -179.5274 178.9313 -0.5865 -158.5218 -37.8428 81.9706 22.5435 143.2225 -96.9641 -0.0556 179.7645 -179.8253 -0.0052 -178.6877 -58.8014 61.5616 1.0737 120.9601 -118.6769 -0.0142 -179.8342 179.5154 -0.3045 -63.5222 56.2855 176.526 116.9627 -123.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:11,12,9,10,13,14,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3/rA:35NC3C3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s3;s4;s6;s7;s1;s1;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500962 0.000000 3.499155 1.409776 0.000000 3.183000 1.412097 2.449547 0.000000 1.503941 1.514688 2.531747 2.530505 0.000000 4.703791 2.437127 1.410747 2.821617 3.825499 0.000000 4.478221 2.437501 2.820515 1.410239 3.823707 2.436790 0.000000 5.087798 2.798648 2.428822 2.430166 4.313015 1.398229 1.399948 0.000000 3.851994 2.541448 1.498832 3.834530 2.954129 2.503216 4.318983 3.790223 0.000000 3.190475 2.520376 3.818155 1.496684 2.911440 4.318274 2.523747 3.804767 5.061365 0.000000 5.926868 3.819079 2.532900 4.318737 5.064313 1.497418 3.796484 2.498033 2.903939 5.815360 0.000000 5.569644 3.824053 4.317587 2.538618 5.068426 3.791900 1.497643 2.493223 5.815580 2.953797 4.987471 0.000000 1.495263 3.810482 4.742579 4.538232 2.449850 6.048535 5.892740 6.519365 4.779146 4.302661 7.197309 6.939667 0.000000 1.492136 2.934143 3.439500 3.729739 2.479133 4.513371 4.743870 5.057823 3.582996 4.107497 5.514821 5.911197 2.449693 0.000000 2.188658 2.169833 2.628946 3.434873 1.117873 4.027027 4.589211 4.809400 2.461455 3.986484 5.027207 5.937471 2.693884 2.840447 0.000000 2.119800 2.156422 3.321926 2.732878 1.114839 4.498543 4.081489 4.785179 3.844285 2.674147 5.802502 5.137637 2.669926 3.418759 1.781140 0.000000 6.144645 3.887054 3.413444 3.414271 5.401369 2.153278 2.154447 1.088407 4.655365 4.676060 2.688191 2.678852 7.590824 6.035244 5.875722 5.849893 0.000000 4.847592 3.311991 2.156773 4.507068 3.779176 2.767453 4.817811 4.103206 1.098471 5.786230 2.757957 6.279637 5.691292 4.673671 3.170350 4.505308 4.831785 0.000000 3.350949 2.676395 2.175508 4.083303 2.475278 3.438040 4.867076 4.599498 1.101483 5.067549 3.994296 6.348316 3.996422 3.280484 1.659631 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15955 0.83074 0.84343 0.75927 0.88140 1.19617 0.88670 0.07037 0.39495 0.06347 1.17432 0.81376 0.74913 0.40701 0.89133 0.92307 0.79436 -0.10125 -0.09718 0.21648 1.17433 0.81378 0.75010 0.41920 0.91512 0.89987 0.79175 -0.03644 -0.02176 0.20958 1.17434 0.81378 0.75174 0.41687 0.90657 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1.428726 2.487290 0.000000 1.493632 1.528681 2.568345 2.542076 0.000000 4.783936 2.464128 1.426765 2.862308 3.871043 0.000000 4.521403 2.463941 2.865099 1.424125 3.852723 2.480172 0.000000 5.139102 2.808404 2.446250 2.442931 4.336485 1.414046 1.413731 0.000000 3.919790 2.571703 1.525877 3.888121 2.989516 2.554892 4.390932 3.845850 0.000000 3.194767 2.556462 3.876898 1.522047 2.920324 4.384180 2.558090 3.845095 5.126690 0.000000 6.055772 3.880335 2.583545 4.383787 5.151689 1.522530 3.852414 2.528584 2.998554 5.905645 0.000000 5.621886 3.874143 4.385355 2.573690 5.115022 3.855990 1.520917 2.534084 5.911005 2.997683 5.055816 0.000000 1.475836 3.827039 4.852522 4.471021 2.453187 6.152858 5.856252 6.541447 4.961068 4.135271 7.388553 6.870326 0.000000 1.475237 3.045854 3.606674 3.856706 2.483511 4.726454 4.919156 5.254484 3.720872 4.196211 5.780955 6.094767 2.448614 0.000000 2.157725 2.186236 2.668105 3.456917 1.116033 4.082024 4.633566 4.848010 2.489835 4.000404 5.129230 6.000410 2.762194 2.791314 0.000000 2.094724 2.160176 3.339076 2.735076 1.107974 4.523233 4.097514 4.791247 3.855757 2.672268 5.862265 5.174641 2.579118 3.400947 1.778593 0.000000 6.206912 3.906155 3.436703 3.434029 5.434151 2.166538 2.167168 1.097753 4.719206 4.722373 2.700320 2.712295 7.621439 6.251055 5.925082 5.864273 0.000000 4.211389 2.958474 2.192167 4.289738 3.063193 3.243173 4.906124 4.460884 1.107369 5.397137 3.664041 6.401153 5.020237 4.297605 2.307911 3.700314 5.341847 0.000000 3.420537 2.854003 2.192504 4.224531 2.866977 3.342847 4.916864 4.538138 1.104866 5.292653 3.841813 6.419102 4.362724 2.949299 2.290923 3.870775 5.454293 1.777996 0.000000 4.931871 3.483855 2.184328 4.668991 4.074920 2.651816 4.900594 4.060155 1.101026 6.021705 2.488241 6.386314 5.998202 4.537758 3.577297 4.940862 4.740035 1.776467 1.777312 0.000000 4.060202 3.455407 4.655019 2.186139 3.972094 4.910767 2.697855 4.095449 6.006188 1.102359 6.397999 2.566234 4.988919 4.910024 5.063504 3.766047 4.791305 6.368421 6.181441 6.822546 0.000000 2.394897 2.725964 4.123710 2.166003 2.590264 4.877056 3.391861 4.558599 5.166535 1.103482 6.381636 3.953086 3.200308 3.478903 3.696873 2.413143 5.503987 5.454024 5.102765 6.131664 1.789727 0.000000 3.715800 3.033535 4.334120 2.183508 3.183957 4.885000 3.143533 4.381476 5.498892 1.109659 6.379222 3.481691 4.397341 4.923002 4.155887 2.560020 5.233598 5.555082 5.759486 6.432712 1.778012 1.791722 0.000000 6.898412 4.635266 3.486268 4.853598 6.020980 2.171430 4.013408 2.599808 4.086915 6.346528 1.103530 4.950054 8.277954 6.643570 6.109838 6.664861 2.299376 4.723385 4.916373 3.581328 6.682581 6.939090 6.826626 0.000000 6.450158 4.262692 2.919284 4.921361 5.378419 2.193547 4.525093 3.280591 2.966061 6.415193 1.106728 5.759521 7.672484 6.278474 5.169940 6.010707 3.484989 3.332111 3.945812 2.338859 7.014937 6.898566 6.734290 1.782072 0.000000 6.121158 4.274667 2.936773 4.922860 5.412211 2.193598 4.516068 3.267271 3.007183 6.423853 1.107218 5.747408 7.444218 5.583854 5.311771 6.267822 3.463166 3.847618 3.608601 2.279317 6.921802 6.749267 7.010535 1.781402 1.779682 0.000000 5.591837 4.271685 4.920060 2.934830 5.378385 4.508281 2.189347 3.259074 6.424483 3.030139 5.731089 1.107364 6.812017 5.986426 6.354059 5.478368 3.455177 7.005478 6.773110 6.936668 2.300858 3.803904 3.712783 5.650028 6.538285 6.272628 0.000000 5.905629 4.236880 4.913903 2.888006 5.308424 4.532056 2.188790 3.295006 6.413929 2.925879 5.771830 1.106295 7.008847 6.608980 6.211179 5.133696 3.517389 6.741662 6.959752 6.977611 2.459963 3.986280 3.068958 5.700805 6.333198 6.559374 1.777474 0.000000 6.566819 4.637053 4.866041 3.481027 5.997323 4.028843 2.173766 2.615357 6.360451 4.086175 4.961087 1.103687 7.869438 6.913204 6.798506 6.122783 2.323773 6.888350 6.959986 6.669484 3.658012 5.034236 4.526722 4.616588 5.686113 5.687030 1.783105 1.784705 0.000000 2.122827 4.059328 5.240079 4.497965 2.684081 6.500888 5.919200 6.752733 5.495294 3.885335 7.821109 6.804261 1.105529 3.401035 3.109575 2.326352 7.827760 5.412899 5.070997 6.579398 4.739582 3.006574 3.895544 8.666471 8.055365 8.017944 6.784255 6.767193 7.849566 0.000000 2.178654 4.255844 5.048987 5.154637 2.788992 6.436798 6.518307 7.031782 4.819156 5.023793 7.529938 7.661929 1.120859 2.808369 2.630941 2.993558 8.123159 4.734657 4.135578 5.818064 5.956081 4.185960 5.203471 8.501351 7.686819 7.525154 7.700922 7.815295 8.615965 1.799704 0.000000 2.121013 4.636294 5.657351 5.140986 3.410536 6.893522 6.476583 7.212708 5.790746 4.676304 8.123849 7.382884 1.104918 2.666381 3.777663 3.589264 8.261740 5.966703 5.084455 6.775341 5.365372 3.624827 5.055620 8.983454 8.499661 8.091846 7.166890 7.569052 8.392660 1.789336 1.798850 0.000000 2.117763 3.998412 4.629711 4.579007 3.427516 5.645038 5.603536 6.041593 4.791066 4.681673 6.692746 6.616771 2.697400 1.105160 3.813867 4.204284 6.987502 5.393452 3.973481 5.547009 5.235392 3.825599 5.473774 7.494996 7.268817 6.428397 6.331628 7.147698 7.455067 3.674695 3.174469 2.439897 0.000000 2.175990 3.548597 3.797910 4.622694 2.852808 5.006723 5.655786 5.786963 3.444257 5.106477 5.854165 6.950041 2.768309 1.121144 2.703474 3.815700 6.779034 3.938648 2.460819 4.185078 5.908230 4.436680 5.725508 6.814394 6.214898 5.545426 6.943894 7.467308 7.713282 3.800858 2.663130 3.062185 1.799247 0.000000 2.118515 2.649994 2.988524 3.371654 2.695346 3.892041 4.193070 4.384389 3.333143 4.011489 4.913898 5.392260 3.399791 1.102907 3.097871 3.701624 5.319068 4.129626 2.728365 4.017469 4.623764 3.524178 4.865902 5.706516 5.538284 4.689125 5.299781 6.043166 6.109415 4.224977 3.811616 3.673667 1.788842 1.803151 0.000000 0.8843660 0.5247477 0.3629544 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 39697 LenC2= 7569 LenP2D= 25132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.31D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -561.602705480902 -561.723461109319 -0.120755628417 -561.929652306342 -0.206191197023 -561.928638965041 0.001013341302 -561.931099078439 -0.002460113398 -561.931183661813 -0.000084583375 -561.931205952570 -0.000022290757 -561.931232378007 -0.000026425437 -561.931232630685 -0.000000252677 -561.931232681996 -0.000000051311 -561.931232749992 -0.000000067996 -561.931232757211 -0.000000007219 -561.931232757632 -0.000000000421 -561.931232757666 -0.000000000035 -561.931232757662 0.000000000005 -561.931232758 15 5.594190803237e+02 -3.162194451238e+03 1.111885475993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44234487e-01 -3.96845711e-01 -1.74095357e-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 30 31 32 33 34 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006296001 -0.016999435 0.002163284 -0.005466938 -0.004505326 0.004012003 -0.000757166 -0.001932013 0.002538019 0.001460909 0.002718946 -0.001398253 -0.004669828 0.008617238 0.004344778 0.006944530 0.000443116 -0.002298075 0.003520100 0.003133636 -0.001239297 -0.000241931 -0.001221685 0.000020815 -0.004069484 -0.008909770 0.002124092 -0.012086218 0.006978158 -0.003581474 0.004923967 -0.005313159 -0.001815635 0.001245028 0.008796363 0.000303712 0.003208960 0.017808819 -0.004109146 0.003688861 0.017180528 -0.000313809 -0.004965940 0.005000042 -0.001361236 -0.000766710 -0.001026207 -0.004250118 0.005194823 0.001264361 -0.001203109 0.003995515 -0.003760479 0.001123142 0.003429613 -0.002706086 -0.002422899 0.001035153 -0.004126429 -0.005161645 0.003954605 0.003657669 0.000659992 -0.000470334 -0.003127152 0.001643452 -0.002343387 0.001298208 0.007140904 0.002747967 0.003433729 -0.000470077 0.001084838 -0.005516845 0.002923412 -0.000962339 -0.005142581 -0.003383342 -0.002141519 0.004640859 -0.002051365 -0.001286819 0.004102343 0.003540710 0.004196147 -0.001770298 -0.001147900 0.000090717 0.000457516 0.003128449 0.001959387 -0.011181318 0.001160755 -0.001461310 -0.000241406 -0.001940852 -0.002975982 0.000144254 -0.001147283 -0.001167526 -0.011048339 0.002432639 -0.000551688 -0.001147257 0.000035359 0.017808819 0.004863606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -561.939264908221 -561.939289645508 -0.000024737287 -561.939289383767 0.000000261741 -561.939289755323 -0.000000371556 -561.939289759208 -0.000000003885 -561.939289760503 -0.000000001294 -561.939289760676 -0.000000000173 -561.939289760667 0.000000000009 -561.939289761 8 5.588721623232e+02 -3.140332843157e+03 1.101270587197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.985184 -9.912925 -9.907073 -9.902077 -9.898786 -9.897196 -9.895428 -9.894787 -9.894080 -9.883638 -9.883143 -9.882820 -9.881191 -9.869000 -0.830296 -0.769925 -0.709518 -0.695920 -0.647203 -0.634132 -0.630820 -0.624881 -0.585612 -0.564704 -0.536093 -0.492551 -0.482078 -0.437517 -0.416658 -0.413733 -0.399213 -0.394034 -0.374388 -0.364483 -0.359600 -0.354966 -0.350352 -0.344611 -0.342156 -0.338893 -0.334856 -0.330080 -0.322449 -0.319558 -0.313764 -0.312420 -0.308607 -0.275065 -0.273418 -0.271192 -0.197210 -0.187108 -0.155866 -0.023092 -0.015229 0.073210 0.086156 0.096192 0.103155 0.104943 0.109061 0.114064 0.118762 0.125441 0.135272 0.142717 0.146526 0.149086 0.154166 0.158459 0.162628 0.165431 0.168116 0.172383 0.176183 0.187543 0.189522 0.195511 0.199877 0.201780 0.208163 0.220002 0.223160 0.229835 0.245053 0.250963 0.255301 0.273149 0.282525 0.285107 0.286962 0.296388 0.303210 0.308325 0.313784 0.322723 0.334566 0.336707 0.344106 0.348072 0.361307 0.375258 0.377026 0.390684 0.394253 0.395824 0.407334 0.412201 0.430673 0.433441 0.444463 0.460583 0.461946 0.468496 0.472105 0.504830 0.510683 0.515152 0.523594 0.535659 0.555447 0.578152 0.614779 0.623733 0.658268 0.669357 0.689849 0.752647 0.769864 0.818740 0.827136 0.841080 0.855939 0.870352 0.891112 0.901966 0.928438 0.953950 0.961882 0.992055 1.014798 1.015894 1.039701 1.044516 1.072453 1.090130 1.095556 1.103867 1.109545 1.128482 1.136428 1.148734 1.150718 1.164205 1.172821 1.196403 1.219125 1.223714 1.228358 1.243520 1.266473 1.302707 1.330727 1.367938 1.377982 1.421522 1.439167 1.568094 22.344377 22.545422 22.588501 22.603776 22.623206 22.638280 22.654584 22.664027 22.667956 22.682433 22.737761 22.740969 22.870644 31.530417 22.050066 15.957044 15.957680 15.957612 15.955286 15.955343 15.955202 15.954740 15.954245 15.955860 15.953639 15.955319 15.955886 15.955180 1.734406 1.474359 1.454170 1.498286 1.405015 1.429008 1.418876 1.375863 1.526036 1.519509 1.462688 1.430573 1.464729 1.044479 1.110871 1.161275 1.185349 1.068462 0.917464 0.922141 1.284849 1.101268 1.012188 1.101564 1.009865 1.095170 1.335816 1.168455 1.169247 1.233300 1.230077 1.146455 1.270738 1.141983 1.466270 1.483711 1.218002 1.223206 1.667257 1.434146 1.440867 1.172802 1.121292 1.342024 1.130444 1.146314 1.148646 1.272436 1.070163 1.152676 1.072734 0.973673 0.972417 0.991483 1.042286 1.017036 1.048152 0.885512 1.051415 1.149423 1.392219 1.022668 1.245004 1.225463 1.262775 1.207308 1.242155 1.369278 1.291403 1.358958 1.210263 1.441533 1.248561 1.346298 1.241984 1.400208 1.428946 1.351387 1.487166 1.798738 1.431640 1.177799 1.653057 1.415956 1.535669 1.555788 2.415352 1.885727 2.409917 2.100261 2.290791 1.986384 2.191716 1.666930 2.109349 2.096079 2.114199 1.702876 2.164897 2.648541 1.591991 1.817842 2.112311 2.162877 1.835198 1.879428 1.763921 1.953014 1.861519 3.162110 3.070286 2.505756 2.353796 2.240947 2.262284 2.359833 2.450774 2.538148 2.654114 2.960478 2.934284 3.071045 2.832452 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6PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15941 0.83092 0.83389 0.72463 0.89176 1.21297 0.89918 0.06604 0.40279 0.05867 1.17437 0.81381 0.74743 0.44538 0.88317 0.91305 0.79012 -0.11473 -0.12929 0.21788 1.17439 0.81385 0.74736 0.46556 0.90634 0.88665 0.78380 -0.05788 -0.04830 0.21169 1.17440 0.81380 0.75029 0.45893 0.89700 0.90388 0.77464 -0.05308 -0.06580 0.20312 1.17431 0.81406 0.72276 0.74637 0.85013 0.93342 0.85657 0.07136 0.26144 0.14069 1.17439 0.81393 0.75277 0.39975 0.89324 0.90740 0.77910 -0.19987 -0.08500 0.19221 1.17439 0.81392 0.75324 0.40010 0.90995 0.89357 0.77839 -0.21868 -0.06981 0.18846 1.17438 0.81393 0.74991 0.56508 0.91679 0.91560 0.78446 0.25766 0.26643 0.27156 1.17418 0.81423 0.71911 0.74628 0.93409 0.88042 0.91883 0.27325 0.18234 0.24087 1.17416 0.81425 0.71866 0.74933 0.92393 0.90328 0.91184 0.22858 0.20669 0.24498 1.17420 0.81428 0.72214 0.73468 0.89687 0.91490 0.91622 0.22582 0.23680 0.22149 1.17420 0.81428 0.72220 0.73400 0.92362 0.88456 0.92070 0.27298 0.17515 0.22958 1.17430 0.81433 0.73471 0.68108 0.81341 0.92995 0.93004 0.10817 0.22099 0.21069 1.17429 0.81433 0.73288 0.69285 0.95445 0.89819 0.82363 0.23832 0.18603 0.11446 0.51583 0.25871 0.51553 0.26293 0.51856 0.25160 0.50912 0.25438 0.51152 0.24429 0.51485 0.23595 0.51386 0.25273 0.50327 0.20935 0.50800 0.26563 0.51322 0.25413 0.50921 0.26268 0.50911 0.26447 0.50873 0.26250 0.50924 0.26162 0.51311 0.25743 0.51361 0.26216 0.50873 0.30402 0.51321 0.26292 0.51343 0.26613 0.50927 0.31436 0.51238 0.23274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.080261 0.258825 0.116542 0.142827 -0.571101 0.372078 0.376476 -0.715805 -0.883606 -0.875708 -0.857396 -0.851266 -0.617678 -0.629436 0.225453 0.221547 0.229842 0.236506 0.244192 0.249201 0.233420 0.287375 0.226374 0.232650 0.228113 0.226422 0.228770 0.229145 0.229463 0.224225 0.187253 0.223869 0.220432 0.176377 0.254877 0.00000 -1.96911073e-01 -3.34713345e-01 4.55015612e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5005 -0.8508 0.1157 0.9938 -81.3288 -82.9023 -87.9516 1.5172 -1.7776 1.1994 2.7321 1.1586 -3.8907 1.5172 -1.7776 1.1994 13.1492 3.6515 9.3337 13.7732 -2.8413 -2.8645 -3.8707 -0.1872 4.2120 -1.0685 -2480.3013 -1541.1545 -351.0973 -66.4703 10.2200 -76.0577 -109.4507 19.1213 -100.6002 -693.0620 -488.4059 -315.2918 -33.5444 2.4837 -33.0203 0 -561.9392898 6.649E-9 4.245E-5 2.031242,0.8613766,-2.8926185,1.1279759,-1.3215909,0.8917378 C01 [X(C13H21N1)] -0.1969111 -0.3347133 0.0455016 @ -0.000048783 0.000079566 0.000003908 0.000008551 -0.000125457 -0.000009637 -0.000121751 0.000031160 -0.000009691 0.000114007 0.000097649 -0.000006422 0.000101713 -0.000031854 0.000104210 0.000078192 0.000051711 -0.000002846 -0.000115070 0.000011414 0.000035616 -0.000000861 -0.000094973 -0.000000775 0.000031826 -0.000037533 -0.000186232 -0.000019393 0.000034141 -0.000004825 -0.000003875 -0.000021046 -0.000004653 0.000008536 0.000014618 0.000001706 -0.000043041 -0.000018285 0.000032606 -0.000002321 -0.000018697 -0.000080230 -0.000013881 0.000021051 -0.000005307 -0.000005956 -0.000021256 -0.000006160 0.000001778 0.000007269 -0.000006734 -0.000014550 -0.000021495 0.000027431 0.000044162 0.000018515 0.000098363 -0.000016805 0.000026639 0.000058868 0.000005228 0.000000602 0.000003348 0.000011301 -0.000000728 -0.000012846 0.000006377 0.000001571 0.000002003 -0.000003017 0.000000698 -0.000010711 -0.000005357 0.000016102 0.000008133 0.000015272 0.000000356 0.000000393 -0.000001606 -0.000008825 0.000000606 0.000000778 -0.000003058 -0.000004341 -0.000002166 0.000000216 0.000002432 0.000004513 0.000003793 -0.000002143 0.000004394 0.000002020 -0.000012694 0.000013609 -0.000003065 -0.000003949 0.000005154 -0.000009412 -0.000005291 -0.000014181 -0.000012433 -0.000005240 -0.000022774 0.000009025 0.000001101 170.14579999999995 AuxInfo=1/0/N:11,12,9,10,13,14,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3/rA:35NC3C3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s3;s4;s6;s7;s1;s1;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000263108 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3/rA:35NC3C3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s3;s4;s6;s7;s1;s1;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15518.inp" -scrdir="/scratch/" chk=000263108-Freq.chk nprocshared=4 mem=7GB #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 000263108 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000062 0.078762 0.020476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.880796e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.2508207229 182 420 182 53 53 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:11,12,9,10,13,14,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3/rA:35NC3C3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s3;s4;s6;s7;s1;s1;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.530640 0.000000 3.564870 1.429237 0.000000 3.203970 1.428726 2.487291 0.000000 1.493632 1.528680 2.568345 2.542075 0.000000 4.783936 2.464128 1.426765 2.862308 3.871042 0.000000 4.521402 2.463941 2.865099 1.424125 3.852723 2.480171 0.000000 5.139102 2.808404 2.446250 2.442931 4.336484 1.414045 1.413731 0.000000 3.919790 2.571703 1.525877 3.888122 2.989516 2.554892 4.390932 3.845849 0.000000 3.194767 2.556462 3.876898 1.522046 2.920324 4.384180 2.558090 3.845095 5.126691 0.000000 6.055772 3.880335 2.583545 4.383787 5.151689 1.522530 3.852414 2.528584 2.998553 5.905645 0.000000 5.621886 3.874144 4.385356 2.573691 5.115022 3.855990 1.520917 2.534085 5.911006 2.997682 5.055817 0.000000 1.475836 3.827039 4.852522 4.471020 2.453187 6.152857 5.856252 6.541446 4.961068 4.135271 7.388552 6.870326 0.000000 1.475237 3.045853 3.606674 3.856705 2.483510 4.726453 4.919156 5.254484 3.720872 4.196211 5.780955 6.094766 2.448614 0.000000 2.157725 2.186236 2.668105 3.456917 1.116033 4.082024 4.633566 4.848010 2.489835 4.000404 5.129230 6.000410 2.762193 2.791314 0.000000 2.094723 2.160176 3.339077 2.735075 1.107974 4.523233 4.097514 4.791247 3.855758 2.672268 5.862265 5.174641 2.579117 3.400947 1.778593 0.000000 6.206911 3.906155 3.436703 3.434029 5.434150 2.166538 2.167168 1.097753 4.719206 4.722372 2.700321 2.712295 7.621439 6.251055 5.925082 5.864273 0.000000 4.211390 2.958474 2.192167 4.289738 3.063193 3.243173 4.906124 4.460883 1.107369 5.397137 3.664041 6.401154 5.020237 4.297605 2.307912 3.700314 5.341847 0.000000 3.420537 2.854003 2.192505 4.224531 2.866977 3.342847 4.916864 4.538138 1.104866 5.292653 3.841813 6.419102 4.362723 2.949299 2.290922 3.870775 5.454294 1.777996 0.000000 4.931871 3.483855 2.184328 4.668991 4.074919 2.651816 4.900593 4.060154 1.101025 6.021705 2.488240 6.386314 5.998202 4.537758 3.577297 4.940862 4.740035 1.776467 1.777312 0.000000 4.060202 3.455407 4.655019 2.186139 3.972094 4.910767 2.697856 4.095449 6.006189 1.102359 6.397999 2.566234 4.988919 4.910023 5.063504 3.766047 4.791305 6.368421 6.181442 6.822545 0.000000 2.394897 2.725965 4.123711 2.166003 2.590265 4.877056 3.391861 4.558599 5.166535 1.103482 6.381636 3.953086 3.200308 3.478903 3.696873 2.413143 5.503986 5.454025 5.102765 6.131664 1.789727 0.000000 3.715800 3.033536 4.334121 2.183508 3.183957 4.885000 3.143533 4.381477 5.498893 1.109659 6.379223 3.481691 4.397341 4.923002 4.155887 2.560020 5.233598 5.555083 5.759487 6.432713 1.778012 1.791721 0.000000 6.898412 4.635266 3.486269 4.853599 6.020980 2.171430 4.013408 2.599808 4.086916 6.346528 1.103530 4.950055 8.277954 6.643570 6.109838 6.664862 2.299377 4.723385 4.916373 3.581328 6.682582 6.939091 6.826627 0.000000 6.450158 4.262692 2.919284 4.921361 5.378419 2.193548 4.525093 3.280591 2.966062 6.415193 1.106728 5.759521 7.672484 6.278474 5.169940 6.010708 3.484989 3.332110 3.945813 2.338859 7.014937 6.898566 6.734291 1.782072 0.000000 6.121157 4.274667 2.936773 4.922860 5.412210 2.193598 4.516067 3.267270 3.007183 6.423852 1.107218 5.747408 7.444218 5.583854 5.311771 6.267822 3.463166 3.847618 3.608601 2.279316 6.921801 6.749267 7.010535 1.781402 1.779683 0.000000 5.591837 4.271685 4.920061 2.934831 5.378385 4.508281 2.189347 3.259074 6.424484 3.030140 5.731089 1.107363 6.812017 5.986426 6.354060 5.478369 3.455176 7.005479 6.773110 6.936668 2.300858 3.803904 3.712783 5.650029 6.538285 6.272628 0.000000 5.905629 4.236880 4.913902 2.888006 5.308423 4.532055 2.188790 3.295006 6.413929 2.925878 5.771830 1.106295 7.008846 6.608979 6.211179 5.133696 3.517388 6.741662 6.959751 6.977610 2.459963 3.986280 3.068957 5.700805 6.333198 6.559374 1.777474 0.000000 6.566818 4.637052 4.866041 3.481028 5.997322 4.028842 2.173766 2.615357 6.360451 4.086174 4.961086 1.103687 7.869437 6.913203 6.798506 6.122783 2.323772 6.888350 6.959986 6.669483 3.658012 5.034235 4.526722 4.616587 5.686112 5.687029 1.783105 1.784705 0.000000 2.122828 4.059328 5.240079 4.497965 2.684082 6.500888 5.919201 6.752734 5.495294 3.885336 7.821109 6.804261 1.105528 3.401035 3.109575 2.326352 7.827760 5.412900 5.070997 6.579398 4.739582 3.006574 3.895544 8.666472 8.055365 8.017944 6.784256 6.767193 7.849566 0.000000 2.178654 4.255843 5.048987 5.154636 2.788992 6.436798 6.518306 7.031781 4.819156 5.023793 7.529937 7.661928 1.120859 2.808369 2.630940 2.993558 8.123158 4.734657 4.135578 5.818064 5.956081 4.185959 5.203470 8.501351 7.686819 7.525153 7.700922 7.815294 8.615964 1.799703 0.000000 2.121012 4.636294 5.657351 5.140986 3.410536 6.893521 6.476582 7.212708 5.790746 4.676304 8.123849 7.382883 1.104918 2.666381 3.777662 3.589263 8.261739 5.966703 5.084455 6.775341 5.365371 3.624827 5.055620 8.983454 8.499661 8.091845 7.166890 7.569052 8.392659 1.789335 1.798850 0.000000 2.117763 3.998412 4.629711 4.579007 3.427516 5.645037 5.603536 6.041593 4.791066 4.681673 6.692746 6.616771 2.697400 1.105160 3.813867 4.204283 6.987502 5.393451 3.973480 5.547008 5.235392 3.825599 5.473774 7.494996 7.268817 6.428396 6.331629 7.147697 7.455067 3.674695 3.174468 2.439896 0.000000 2.175989 3.548596 3.797910 4.622693 2.852808 5.006723 5.655786 5.786962 3.444257 5.106476 5.854165 6.950041 2.768308 1.121144 2.703473 3.815700 6.779034 3.938648 2.460819 4.185078 5.908229 4.436680 5.725508 6.814394 6.214899 5.545427 6.943894 7.467308 7.713282 3.800857 2.663129 3.062184 1.799246 0.000000 2.118515 2.649994 2.988524 3.371654 2.695346 3.892041 4.193070 4.384389 3.333142 4.011490 4.913898 5.392260 3.399791 1.102906 3.097871 3.701624 5.319068 4.129626 2.728364 4.017469 4.623764 3.524179 4.865903 5.706516 5.538284 4.689125 5.299782 6.043166 6.109415 4.224977 3.811616 3.673667 1.788842 1.803151 0.000000 C13H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:11,12,9,10,13,14,8,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3/rA:35NC3C3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s3;s4;s6;s7;s1;s1;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8843659 0.5247478 0.3629544 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= 39697 LenC2= 7569 LenP2D= 25132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.31D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -561.627973133514 -561.741038329316 -0.113065195802 -561.936326747909 -0.195288418593 -561.934796089882 0.001530658027 -561.938992438286 -0.004196348405 -561.939136386303 -0.000143948017 -561.939158641040 -0.000022254736 -561.939290114650 -0.000131473611 -561.939290336743 -0.000000222093 -561.939290385534 -0.000000048791 -561.939290444225 -0.000000058690 -561.939290448141 -0.000000003917 -561.939290448515 -0.000000000374 -561.939290448543 -0.000000000027 -561.939290448547 -0.000000000004 -561.939290449 15 5.588720751742e+02 -3.140332665737e+03 1.101270479392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743821. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.84D-15 1.00D-09 XBig12= 2.67D+02 9.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 7.35D+01 2.02D+00. 105 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 1.39D-01 3.91D-02. 105 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 1.76D-05 4.24D-04. 46 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 1.73D-09 3.77D-06. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 1.13D-13 2.37D-08. 2 vectors produced by pass 6 Test12= 6.84D-15 1.00D-09 XBig12= 2.41D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.884 1.629 169.107 -9.135 1.335 101.760 289.225 3.924 299.511 -25.414 5.042 170.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2120.500S Tue Mar 6 23:09:28 2018 -13.98518 -9.91292 -9.90707 -9.90207 -9.89880 -9.89721 -9.89543 -9.89480 -9.89409 -9.88364 -9.88315 -9.88281 -9.88120 -9.86900 -0.83029 -0.76993 -0.70952 -0.69592 -0.64720 -0.63413 -0.63082 -0.62488 -0.58561 -0.56471 -0.53609 -0.49255 -0.48208 -0.43752 -0.41666 -0.41373 -0.39921 -0.39403 -0.37439 -0.36448 -0.35960 -0.35497 -0.35035 -0.34461 -0.34216 -0.33889 -0.33486 -0.33008 -0.32245 -0.31956 -0.31376 -0.31242 -0.30861 -0.27507 -0.27342 -0.27119 -0.19721 -0.18711 -0.15586 -0.02309 -0.01523 0.07321 0.08616 0.09619 0.10315 0.10493 0.10906 0.11406 0.11876 0.12544 0.13528 0.14273 0.14652 0.14908 0.15417 0.15846 0.16264 0.16542 0.16812 0.17238 0.17618 0.18755 0.18954 0.19550 0.19988 0.20178 0.20818 0.22000 0.22317 0.22984 0.24505 0.25095 0.25530 0.27317 0.28250 0.28510 0.28695 0.29639 0.30321 0.30832 0.31376 0.32279 0.33456 0.33670 0.34406 0.34805 0.36131 0.37525 0.37703 0.39066 0.39425 0.39582 0.40730 0.41220 0.43060 0.43344 0.44446 0.46055 0.46189 0.46849 0.47206 0.50484 0.51068 0.51516 0.52358 0.53565 0.55545 0.57814 0.61480 0.62374 0.65827 0.66937 0.68985 0.75269 0.76985 0.81876 0.82713 0.84108 0.85596 0.87036 0.89111 0.90196 0.92843 0.95395 0.96188 0.99205 1.01480 1.01590 1.03972 1.04452 1.07246 1.09014 1.09556 1.10386 1.10953 1.12848 1.13642 1.14873 1.15071 1.16420 1.17283 1.19641 1.21911 1.22370 1.22835 1.24352 1.26645 1.30269 1.33072 1.36794 1.37798 1.42150 1.43917 1.56811 22.34437 22.54543 22.58850 22.60378 22.62321 22.63828 22.65459 22.66402 22.66795 22.68243 22.73775 22.74096 22.87064 31.53042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.080350 0.258818 0.116729 0.142893 -0.571012 0.371967 0.376427 -0.715888 -0.883582 -0.875706 -0.857380 -0.851322 -0.617547 -0.629357 0.225414 0.221506 0.229840 0.236503 0.244177 0.249180 0.233438 0.287368 0.226378 0.232652 0.228105 0.226421 0.228781 0.229178 0.229480 0.224211 0.187248 0.223836 0.220411 0.176337 0.254846 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 N C C C C C C C C C C C C C -0.080350 0.258818 0.116729 0.142893 -0.124093 0.371967 0.376427 -0.486048 -0.153722 -0.128523 -0.170201 -0.163883 0.017748 0.022237 0.00000 2.41924720e-01 -2.91289408e-01 -9.69246803e-02 1.76884497e+02 1.62901694e+00 1.69106875e+02 -9.13490181e+00 1.33474485e+00 1.01760441e+02 -6.6419 -5.5089 -0.0001 0.0006 0.0006 8.7972 55.0956 62.1974 80.3071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.0663 62.1928 80.2830 107.1945 116.2250 131.3325 147.7672 180.8018 195.4955 209.2578 233.9231 255.9010 278.1432 295.9195 313.7958 322.2288 338.4124 354.5412 358.8488 397.4762 429.9635 439.7463 495.0186 546.8055 548.4033 589.5256 651.8083 686.3241 755.4815 794.9144 821.5252 881.1133 903.8830 968.4980 996.5072 1009.9043 1019.8639 1023.8312 1030.3902 1035.7126 1051.8683 1054.6956 1056.5465 1079.7077 1085.4322 1093.2377 1135.4816 1171.8479 1223.0055 1245.9243 1253.5595 1266.5463 1311.7152 1356.3270 1364.9675 1387.4859 1393.1502 1399.6424 1401.7620 1405.7267 1415.9475 1438.6764 1453.9058 1455.6856 1459.4636 1465.4375 1467.6477 1473.2418 1473.8796 1478.3901 1484.2691 1486.8336 1488.1173 1492.0220 1501.3800 1510.8001 1585.0878 1613.0426 2838.9269 2851.9488 2896.6458 2958.1363 2968.3736 2969.1141 2975.9347 2996.7342 3012.5929 3023.2704 3042.6649 3043.5653 3046.9333 3049.3937 3072.3099 3076.6203 3077.0076 3086.8800 3091.2539 3098.9581 3107.5731 2.5091 2.5919 2.9312 1.5539 1.3829 1.3223 2.0184 1.2144 1.4378 1.6245 1.1821 1.1631 2.3016 2.4810 2.8650 2.8577 2.3360 3.2649 2.4655 2.1148 2.3419 4.4159 4.4772 2.5630 3.4936 3.2623 3.8444 4.2825 3.4391 3.1976 3.7915 1.3265 2.3469 1.5663 1.3413 2.1614 1.5573 1.4203 1.5183 1.4791 1.6531 2.3831 1.6940 2.1031 1.9135 1.4395 1.4344 2.0088 5.0229 1.4618 2.3099 1.5817 6.0146 2.0466 2.4487 1.2662 1.2865 1.2378 1.3833 2.5066 1.1457 1.1796 1.2140 1.4816 1.0501 1.0959 1.0598 1.0921 1.0583 1.0815 1.0616 1.1856 1.2460 1.1457 1.0786 1.0657 5.9332 6.6368 1.0575 1.0575 1.0685 1.0434 1.0378 1.0378 1.0412 1.0881 1.0716 1.0719 1.0973 1.0961 1.0910 1.0952 1.1010 1.0978 1.0985 1.1000 1.0980 1.0951 1.0910 0.0045 0.0059 0.0111 0.0105 0.0110 0.0134 0.0260 0.0234 0.0324 0.0419 0.0381 0.0449 0.1049 0.1280 0.1662 0.1748 0.1576 0.2418 0.1871 0.1969 0.2551 0.5031 0.6464 0.4515 0.6190 0.6680 0.9623 1.1885 1.1565 1.1905 1.5077 0.6068 1.1297 0.8656 0.7847 1.2988 0.9543 0.8771 0.9497 0.9348 1.0776 1.5619 1.1141 1.4445 1.3283 1.0136 1.0896 1.6253 4.4265 1.3369 2.1386 1.4949 6.0973 2.2182 2.6880 1.4362 1.4711 1.4287 1.6014 2.9183 1.3533 1.4385 1.5119 1.8497 1.3179 1.3866 1.3450 1.3965 1.3545 1.3927 1.3780 1.5442 1.6257 1.5027 1.4325 1.4331 8.7831 10.1741 5.0216 5.0680 5.2821 5.3794 5.3879 5.3905 5.4330 5.7571 5.7299 5.7725 5.9855 5.9824 5.9679 6.0003 6.1231 6.1226 6.1276 6.1758 6.1818 6.1963 6.2077 0.6290 0.1447 0.4293 0.1264 0.0126 0.9519 4.5410 0.0800 0.9190 0.9127 0.5934 0.3363 1.0799 3.4671 4.7457 1.4683 3.2362 0.0188 3.3567 3.2571 0.2323 0.1296 1.7329 0.4415 2.5385 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