Gaussian 09 GINC-KIMIK2070 CBGUSER 000234357 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,2,3,1/E:(2,3,4,5)(9,10)/CRV:6.2,7.2/rA:30NCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s9;s10;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22311.inp" -scrdir="/scratch/" chk=000234357.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 000234357 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 14 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 14.0030740 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 2 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 2 3 4 5 6 12 7 8 13 9 14 15 16 17 18 19 20 21 22 23 24 25 26 27 10 11 28 29 30 1.5167 1.5056 1.5021 1.5395 1.5361 1.1228 1.5373 1.5349 1.1294 1.4458 1.1234 1.1193 1.093 1.0978 1.0983 1.0937 1.0961 1.098 1.0948 1.0964 1.0933 1.0986 1.0929 1.0948 1.2073 1.4334 1.1033 1.1042 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 9 9 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 3 4 4 5 6 12 6 12 12 7 8 13 8 13 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.8106 111.5424 114.8908 107.8837 112.4737 110.5186 108.8119 108.9465 108.1438 114.7492 109.4944 106.6705 111.3074 107.4734 106.7127 114.1673 106.7985 112.3046 107.0367 109.0832 107.0503 111.3802 110.7535 111.6132 108.1414 107.9728 106.7886 112.5871 110.6552 111.2358 106.9497 108.1666 106.9883 110.7173 111.7616 111.8573 106.8601 107.6927 107.7183 110.5776 110.9774 112.4489 108.1885 106.7092 107.7387 111.6822 111.3338 111.49 107.4281 107.4268 107.2433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 4 9 4 9 9 10 9 10 10 11 10 11 8 26 8 26 -1 -1 -2 -2 183.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6706 179.4903 180.0601 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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 14 14 14 15 15 15 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 6 12 5 6 12 7 8 13 7 8 13 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -67.6787 172.3103 51.3366 162.9663 42.9554 -78.0183 -85.2618 148.7477 33.6316 42.2838 -83.7066 161.1773 -179.9377 -61.8442 55.2139 52.888 170.9815 -71.9605 -178.5957 -58.2027 60.6379 -56.3022 64.0909 -177.0685 61.3927 -178.2142 -59.3736 -72.461 167.918 49.1356 168.0669 48.4459 -70.3365 49.8644 -69.7566 171.461 174.2504 -66.7462 54.1311 -60.7039 58.2995 179.1769 55.8079 174.8113 -64.3113 -34.1092 -154.1771 85.061 -162.044 77.888 -42.8739 80.9799 -39.088 -159.8499 -94.419 26.2684 145.8104 147.5875 -91.7251 27.8169 33.077 153.7644 -86.6935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5225 LenP2D= 17867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.44D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00008 0.00152 0.00234 0.00281 0.00413 0.00546 0.01073 0.01506 0.02603 0.02834 0.03687 0.03790 0.04181 0.04603 0.04796 0.04964 0.05140 0.05269 0.05333 0.05434 0.05489 0.05557 0.05609 0.05620 0.05672 0.05728 0.05833 0.05986 0.08676 0.09270 0.11446 0.13257 0.14277 0.15380 0.15782 0.15832 0.15962 0.15984 0.16002 0.16005 0.16011 0.16046 0.16098 0.16164 0.16277 0.16386 0.16833 0.17379 0.18091 0.18952 0.19230 0.23883 0.25227 0.26570 0.28786 0.29085 0.29181 0.29883 0.30640 0.30968 0.31387 0.31478 0.32117 0.33213 0.33287 0.33578 0.33725 0.33890 0.33930 0.33993 0.34098 0.34230 0.34276 0.34354 0.34455 0.34512 0.34641 0.35068 0.36802 0.38701 0.39893 0.46913 0.97239 RFO step: Lambda=-3.19496653D-09. 1 2 3 0.00168713 0.00000491 0.00000000 0.00000574 0.00000325 0.00000325 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 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 2.84833 2.85123 2.81550 2.92822 2.92048 2.11875 2.93675 2.92122 2.09157 2.79329 2.08525 2.11700 2.09127 2.08790 2.08599 2.08647 2.08808 2.09035 2.08935 2.08732 2.09165 2.08610 2.09285 2.08270 2.33244 2.78088 2.08971 2.09050 2.08962 1.94929 2.00134 2.00897 1.90879 1.98770 1.91678 1.89188 1.88958 1.86643 1.99721 1.95048 1.83682 1.94887 1.85687 1.86210 2.01310 1.87722 1.96851 1.86571 1.87766 1.85246 1.92940 1.91027 1.96085 1.90115 1.88156 1.87903 1.97473 1.89716 1.93698 1.87278 1.90097 1.87770 1.91431 1.94589 1.94701 1.87929 1.88012 1.89480 1.91707 1.92773 1.93921 1.89956 1.88533 1.89394 1.94386 1.93737 1.94284 1.87851 1.88103 1.87724 3.22100 3.11957 3.15875 3.13050 -1.29287 2.87089 0.77840 2.66478 0.54535 -1.54713 -1.65979 2.38665 0.37221 0.66197 -1.57478 2.69397 -2.95031 -0.87068 1.16591 1.03559 3.11522 -1.13138 3.03192 -1.15716 0.92922 -1.07490 1.01920 3.10559 0.94382 3.03793 -1.15888 -1.16713 3.03759 0.97593 2.98727 0.90879 -1.15286 0.95354 -1.12493 3.09660 2.99388 -1.20941 0.91224 -1.05174 1.02816 -3.13338 0.97347 3.05337 -1.10817 -0.91236 -3.00778 1.17263 3.10857 1.01315 -1.08962 1.08654 -1.00887 -3.11165 -2.31576 -0.21887 1.87642 1.87294 -2.31335 -0.21806 -0.08864 2.00826 -2.17964 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00006 -0.00006 -0.00008 -0.00007 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00008 -0.00008 -0.00009 -0.00010 -0.00011 -0.00012 -0.00008 -0.00009 -0.00010 0.00004 0.00003 0.00003 0.00006 0.00005 0.00006 0.00004 0.00003 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00012 0.00012 0.00011 0.00011 0.00010 0.00010 0.00011 0.00011 0.00010 0.00007 0.00012 0.00007 0.00010 0.00015 0.00010 0.00009 0.00015 0.00009 0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00006 -0.00001 0.00003 0.00001 -0.00001 -0.00006 -0.00005 -0.00004 -0.00011 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 0.00012 0.00010 0.00011 0.00013 0.00011 0.00012 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00007 -0.00007 -0.00008 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00017 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 0.00015 0.00014 0.00598 0.00607 0.00590 0.00604 0.00613 0.00596 0.00601 0.00610 0.00594 2.84835 2.85129 2.81549 2.92821 2.92047 2.11874 2.93673 2.92120 2.09157 2.79330 2.08525 2.11699 2.09126 2.08790 2.08599 2.08647 2.08808 2.09035 2.08936 2.08731 2.09165 2.08610 2.09285 2.08270 2.33244 2.78088 2.08973 2.09049 2.08961 1.94927 2.00137 2.00897 1.90878 1.98769 1.91678 1.89189 1.88959 1.86644 1.99721 1.95048 1.83680 1.94888 1.85688 1.86210 2.01305 1.87723 1.96854 1.86571 1.87767 1.85245 1.92941 1.91026 1.96085 1.90115 1.88157 1.87902 1.97473 1.89717 1.93698 1.87278 1.90097 1.87769 1.91431 1.94590 1.94701 1.87928 1.88012 1.89480 1.91706 1.92773 1.93921 1.89956 1.88533 1.89394 1.94390 1.93731 1.94283 1.87854 1.88104 1.87723 3.22094 3.11952 3.15871 3.13039 -1.29288 2.87089 0.77839 2.66476 0.54535 -1.54715 -1.65982 2.38660 0.37218 0.66195 -1.57481 2.69395 -2.95018 -0.87058 1.16602 1.03572 3.11533 -1.13126 3.03185 -1.15723 0.92914 -1.07499 1.01911 3.10549 0.94376 3.03786 -1.15895 -1.16712 3.03760 0.97594 2.98731 0.90883 -1.15282 0.95356 -1.12491 3.09662 2.99389 -1.20941 0.91225 -1.05172 1.02816 -3.13336 0.97350 3.05339 -1.10814 -0.91220 -3.00761 1.17279 3.10873 1.01331 -1.08947 1.08669 -1.00873 -3.11151 -2.30979 -0.21280 1.88233 1.87898 -2.30722 -0.21209 -0.08263 2.01436 -2.17370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.011528 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.280271e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 2 3 4 5 6 12 7 8 13 9 14 15 16 17 18 19 20 21 22 23 24 25 26 27 10 11 28 29 30 1.5073 1.5088 1.4899 1.5495 1.5454 1.1212 1.5541 1.5458 1.1068 1.4781 1.1035 1.1203 1.1066 1.1049 1.1039 1.1041 1.105 1.1062 1.1056 1.1046 1.1069 1.1039 1.1075 1.1021 1.2343 1.4716 1.1058 1.1062 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 9 9 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 3 4 4 5 6 12 6 12 12 7 8 13 8 13 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.6862 114.6681 115.1057 109.3658 113.8866 109.8232 108.3969 108.2652 106.9384 114.4319 111.7544 105.242 111.6619 106.391 106.6902 115.3421 107.5568 112.7872 106.8974 107.5817 106.1379 110.5466 109.4501 112.3487 108.9281 107.8055 107.6603 113.1436 108.6995 110.9811 107.3024 108.9175 107.584 109.682 111.4912 111.5554 107.6753 107.7228 108.5638 109.8402 110.4506 111.1083 108.8367 108.0213 108.515 111.3748 111.0033 111.3166 107.6307 107.7753 107.5578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 4 9 4 9 10 9 10 11 10 8 26 8 -1 -1 -2 184.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.738 180.9829 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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 14 14 14 15 15 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 5 6 12 5 6 12 7 8 13 7 8 13 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -74.0757 164.4901 44.5993 152.6807 31.2465 -88.6443 -95.0991 136.7448 21.3263 37.9279 -90.2283 154.3532 -169.0402 -49.886 66.8015 59.3349 178.489 -64.8234 173.7162 -66.3006 53.2404 -61.5871 58.396 177.9371 54.0772 174.0603 -66.3987 -66.8716 174.0408 55.9164 171.1577 52.0701 -66.0543 54.634 -64.4536 177.422 171.5366 -69.294 52.2675 -60.2605 58.909 -179.5295 55.7758 174.9453 -63.4932 -52.2746 -172.333 67.1866 178.1079 58.0494 -62.4309 62.2543 -57.8042 -178.2845 -132.6834 -12.5401 107.5112 107.3116 -132.5451 -12.4938 -5.0785 115.0648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 134.1137 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,2,3,1/E:(2,3,4,5)(9,10)/CRV:6.2,7.2/rA:30NCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s9;s10;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.516680 0.000000 1.505587 2.487905 0.000000 1.502084 2.495922 2.535104 0.000000 2.470746 1.539540 2.988883 3.803934 0.000000 2.537962 1.536141 3.862423 2.848737 2.501025 0.000000 2.562821 3.295077 1.537304 2.954167 4.095357 4.583383 0.000000 2.482962 3.761294 1.534903 3.246613 4.009713 4.984320 2.536546 0.000000 2.474858 3.805182 2.978521 1.445829 4.926422 4.233313 3.276932 3.032915 0.000000 3.566424 4.971743 3.800540 2.652177 5.995750 5.411045 3.991854 3.416704 1.207332 0.000000 4.931042 6.375201 4.980405 4.085325 7.318964 6.823284 5.084153 4.283589 2.640736 1.433416 0.000000 2.180556 1.122810 2.686267 2.916890 2.180228 2.166713 2.974873 4.172302 4.227164 5.390261 6.789753 0.000000 2.125520 2.497128 1.129373 3.446461 2.444281 4.011313 2.163658 2.151374 4.066539 4.905217 6.060235 2.618287 0.000000 2.119844 2.719718 3.460790 1.123428 3.982188 2.453391 4.040467 4.096505 2.074678 3.151765 4.518670 3.336970 4.236336 0.000000 2.187501 2.750420 2.935664 1.119264 4.228218 3.059716 2.801727 3.909492 2.097933 3.192373 4.566768 2.741672 3.791446 1.803390 0.000000 3.440110 2.188978 3.977884 4.643349 1.092972 2.725651 4.911310 5.077393 5.875223 6.987793 8.341047 2.535811 3.345263 4.706579 4.924754 0.000000 2.703420 2.184784 3.378304 3.994552 1.097849 2.781923 4.715315 4.037854 4.964414 5.948469 7.203383 3.101541 2.964595 3.999308 4.655815 1.774002 0.000000 2.736407 2.195897 2.654606 4.199102 1.098265 3.474646 3.731720 3.595403 5.149703 6.129316 7.377071 2.528899 1.768473 4.619622 4.592214 1.772445 1.762948 0.000000 2.926121 2.201491 4.237314 2.690344 3.469683 1.093719 4.652804 5.396321 4.069446 5.235310 6.640242 2.467017 4.581412 2.215831 2.590438 3.690947 3.830197 4.343087 0.000000 3.477099 2.179246 4.661001 3.925787 2.654328 1.096124 5.355293 5.848223 5.323813 6.504994 7.918073 2.568480 4.591225 3.529114 4.031384 2.417589 3.002951 3.681984 1.759749 0.000000 2.730003 2.187952 4.178666 2.968307 2.841421 1.097983 5.125120 5.016739 4.156305 5.241942 6.587072 3.091909 4.403589 2.287687 3.492552 3.189309 2.680771 3.850533 1.774997 1.763616 0.000000 3.497359 4.173787 2.180028 4.013028 4.713918 5.559300 1.094756 2.796837 4.166281 4.695834 5.599074 3.795030 2.468502 5.105481 3.881016 5.495476 5.345961 4.120648 5.694289 6.259791 6.106612 0.000000 2.903954 3.876866 2.194338 2.747134 4.886621 4.943727 1.096381 2.794464 2.693666 3.231208 4.239873 3.642616 3.097378 3.862388 2.509017 5.742568 5.399400 4.660099 4.824551 5.831759 5.395336 1.759768 0.000000 2.811064 3.053664 2.193190 3.139179 3.984067 4.249096 1.093303 3.498088 3.812775 4.681542 5.867546 2.391659 2.540978 4.117750 2.672428 4.608541 4.790250 3.733973 4.216195 4.892088 4.989411 1.766721 1.768323 0.000000 2.555013 3.808782 2.179006 3.379350 3.871688 4.846610 3.472764 1.098561 3.178479 3.545224 4.386104 4.480539 2.631070 3.973202 4.269717 4.957289 3.602114 3.613155 5.378349 5.699352 4.652052 3.850333 3.706246 4.326451 0.000000 3.400173 4.484909 2.179780 4.287420 4.471956 5.829761 2.941662 1.092900 4.077191 4.346670 5.030599 4.784744 2.358935 5.161919 4.855176 5.481591 4.538044 3.812921 6.308585 6.601234 5.916567 2.787829 3.352189 3.916110 1.775048 0.000000 2.969841 4.401454 2.199536 3.226588 4.912812 5.485137 2.694265 1.094824 2.556153 2.613266 3.305027 4.752726 3.071971 4.122295 3.829012 5.981558 4.943734 4.596712 5.714293 6.445352 5.488340 2.966330 2.509556 3.733625 1.759853 1.766970 0.000000 5.445624 6.874071 5.260547 4.612463 7.857352 7.443459 5.067111 4.596655 3.215283 2.107247 1.103284 7.134792 6.338577 5.207877 4.890246 8.874518 7.861014 7.813592 7.203596 8.530017 7.339927 5.434956 4.122284 5.856889 4.925125 5.205557 3.526644 0.000000 5.192968 6.688628 5.136599 4.613077 7.432544 7.221055 5.456512 4.144258 3.210224 2.103707 1.104204 7.204876 6.130188 5.032377 5.262091 8.493886 7.198167 7.418726 7.190813 8.299607 6.890984 5.866030 4.751142 6.351178 4.090667 4.769795 3.209522 1.779397 0.000000 5.615074 6.986424 5.875727 4.591782 8.000789 7.220268 5.992457 5.270902 3.215842 2.105269 1.103756 7.437878 6.967064 4.803155 5.039909 8.986293 7.835226 8.174487 6.942339 8.311272 6.902687 6.587732 5.115332 6.683024 5.267051 6.073800 4.346389 1.779022 1.777668 0.000000 1.6406567 0.6280108 0.5307701 -9.88881 -9.88357 -9.87781 -9.87098 -9.86950 -9.85590 -0.82606 -0.71318 -0.70241 -0.68377 -0.64171 -0.61666 -0.60508 -0.58666 -0.51863 -0.48887 -0.44500 -0.42536 -0.40665 -0.40068 -0.38998 -0.37883 -0.37652 -0.36797 -0.36091 -0.34995 -0.34607 -0.33226 -0.32488 -0.32273 -0.29795 -0.29386 -0.28573 -0.27914 -0.27104 -0.21586 -0.21042 -0.15182 0.02348 0.03754 0.07923 0.08942 0.09854 0.10268 0.11137 0.12152 0.12861 0.13732 0.14067 0.14517 0.15119 0.15319 0.16463 0.16794 0.17548 0.18639 0.18852 0.18990 0.19615 0.20202 0.20746 0.21378 0.21912 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15953 0.83071 0.83654 0.79947 0.88092 0.89505 1.19292 0.07926 0.05882 0.38340 1.17442 0.81414 0.73420 0.52960 0.78336 0.88070 0.90172 0.02180 0.03860 0.11561 1.17439 0.81413 0.73412 0.53214 0.91634 0.78255 0.87532 0.07913 0.04692 0.03691 1.17426 0.81422 0.73146 0.65718 0.85119 0.89961 0.91520 0.06853 0.14505 0.19779 1.17424 0.81425 0.72818 0.67873 0.90545 0.91541 0.89570 0.20253 0.20837 0.18155 1.17422 0.81427 0.72525 0.69971 0.92441 0.87286 0.92695 0.24647 0.14157 0.24004 1.17421 0.81427 0.72538 0.68537 0.92445 0.91957 0.88358 0.23719 0.22664 0.14315 1.17423 0.81422 0.72716 0.68621 0.90112 0.91813 0.90322 0.17039 0.21078 0.21036 1.17442 0.81373 0.74573 0.27006 0.95352 0.81920 0.81763 0.02250 0.17882 0.14834 1.17444 0.81380 0.74435 0.30013 0.95383 0.81430 0.81516 0.00032 0.19861 0.21491 1.17413 0.81439 0.72723 0.69387 0.88147 0.94220 0.94192 0.15056 0.22261 0.21927 0.51440 0.30555 0.51338 0.30913 0.50495 0.25206 0.50890 0.28278 0.51573 0.27701 0.51074 0.25947 0.51730 0.27392 0.51830 0.25036 0.51382 0.26491 0.51144 0.26065 0.51383 0.26547 0.51408 0.24868 0.51687 0.26900 0.51010 0.25265 0.51713 0.28486 0.51460 0.25353 0.50639 0.24704 0.50522 0.24519 0.50538 0.24678 -0.1123 0.0421 0.7838 0.7929 -61.0237 -68.8247 -71.7666 -0.6076 1.2498 -0.2896 6.1813 -1.6197 -4.5616 -0.6076 1.2498 -0.2896 -49.9632 -10.6832 -5.4202 -1.8207 -8.1108 -4.1401 -4.5184 -4.9381 -2.0878 -1.0785 -1922.9654 -742.9241 -341.0403 29.5887 57.5906 29.7396 11.6585 56.5524 9.9275 -482.1776 -417.8752 -187.5193 8.5260 15.2084 2.6101 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 0 134.1137 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,2,3,1/E:(2,3,4,5)(9,10)/CRV:6.2,7.2/rA:30NCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s9;s10;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507271 0.000000 1.508808 2.495815 0.000000 1.489899 2.523130 2.530589 0.000000 2.494377 1.549548 3.102811 3.804246 0.000000 2.558664 1.545449 3.875543 2.854466 2.510191 0.000000 2.575126 3.413523 1.554064 2.925727 4.351452 4.617506 0.000000 2.528838 3.730272 1.545842 3.355919 3.955518 5.032676 2.564816 0.000000 2.507981 3.850354 3.069580 1.478146 4.915106 4.241497 3.347377 3.254465 0.000000 3.645284 5.046869 3.967015 2.710206 6.007042 5.435511 4.132508 3.742292 1.234276 0.000000 5.052427 6.485847 5.205600 4.181589 7.356113 6.878002 5.288263 4.673146 2.705656 1.471578 0.000000 2.162204 1.121194 2.636368 3.028981 2.178805 2.157577 3.119004 4.095623 4.390347 5.592715 7.035901 0.000000 2.092748 2.422774 1.106812 3.387095 2.612487 3.958419 2.147303 2.144160 4.124303 5.055900 6.288507 2.363686 0.000000 2.104591 2.671616 3.451575 1.103469 3.897999 2.393382 3.980792 4.235972 2.085842 3.191082 4.600277 3.354233 4.167151 0.000000 2.183505 2.888848 2.882134 1.120266 4.358539 3.149582 2.696097 3.951036 2.107202 3.212128 4.621814 2.996723 3.674528 1.777592 0.000000 3.459466 2.197603 4.034309 4.667735 1.106650 2.768059 5.120096 4.987923 5.893027 7.026603 8.404988 2.480709 3.396047 4.657294 5.080466 0.000000 2.785623 2.182204 3.613746 3.956518 1.104871 2.723894 5.009180 4.150421 4.899059 5.900366 7.176814 3.094062 3.337213 3.860935 4.723073 1.799628 0.000000 2.724543 2.218198 2.770393 4.193608 1.103861 3.496031 4.076197 3.419104 5.126281 6.128643 7.399749 2.586711 2.025119 4.529362 4.737218 1.786134 1.783045 0.000000 2.921931 2.224589 4.196240 2.701868 3.497996 1.104113 4.597509 5.442196 4.098502 5.279445 6.718159 2.497700 4.443968 2.180203 2.663205 3.750276 3.785333 4.390547 0.000000 3.487754 2.168949 4.655810 3.937814 2.659233 1.104967 5.389940 5.856656 5.340799 6.538022 7.980167 2.496859 4.511318 3.483863 4.135583 2.451255 2.949474 3.706078 1.779246 0.000000 2.807616 2.199146 4.265869 2.974181 2.811324 1.106168 5.195826 5.153569 4.133008 5.223930 6.590981 3.094352 4.467480 2.241794 3.557815 3.205044 2.567378 3.816179 1.798499 1.784116 0.000000 3.507833 4.253532 2.189737 4.006557 4.956894 5.573026 1.105638 2.810559 4.286285 4.912370 5.901898 3.854545 2.445388 5.067866 3.789100 5.671255 5.671477 4.464982 5.616950 6.259974 6.178554 0.000000 2.935263 4.033114 2.211994 2.763900 5.106580 5.027657 1.104560 2.827174 2.768396 3.350321 4.404402 3.892537 3.084741 3.851453 2.465951 5.949136 5.618415 4.928658 4.853600 5.924429 5.481087 1.784400 0.000000 2.810172 3.217424 2.214542 3.053009 4.336870 4.261446 1.106856 3.534022 3.823668 4.752169 6.000931 2.624790 2.525533 3.972075 2.506224 4.922153 5.128201 4.232154 4.095236 4.921517 5.023702 1.786794 1.795448 0.000000 2.722184 3.747178 2.183257 3.732204 3.599877 4.983599 3.518951 1.103918 3.695916 4.183621 5.080295 4.325258 2.487483 4.399195 4.528763 4.652218 3.559107 3.043122 5.578405 5.740187 4.936230 3.807803 3.845462 4.372482 0.000000 3.483245 4.535034 2.193740 4.331562 4.638525 5.942648 2.803368 1.107487 4.197119 4.559667 5.318612 4.710486 2.468594 5.273294 4.770725 5.583135 4.946701 3.900732 6.346858 6.692611 6.157516 2.594908 3.151037 3.822805 1.798509 0.000000 2.857167 4.278717 2.198045 3.193235 4.727501 5.381348 2.846203 1.102117 2.618377 2.814384 3.604776 4.712854 3.077441 4.078600 3.810166 5.799101 4.798422 4.356993 5.645879 6.324756 5.390100 3.207317 2.663422 3.861070 1.784961 1.793429 0.000000 5.696938 7.104323 5.764995 4.692387 8.107249 7.471069 5.556602 5.360324 3.281190 2.138829 1.105825 7.529139 6.865735 5.155744 4.891782 9.127046 8.026884 8.152943 7.171972 8.573994 7.283040 6.119622 4.549031 6.195864 5.918485 5.905058 4.298156 0.000000 5.301670 6.791479 5.207062 4.705107 7.495252 7.379330 5.363098 4.375091 3.260309 2.134547 1.106246 7.339158 6.238000 5.247268 5.216010 8.580898 7.310268 7.385518 7.344527 8.463576 7.104751 5.808168 4.547752 6.224077 4.750858 4.862874 3.278346 1.785403 0.000000 5.606175 6.969389 5.968756 4.692374 7.781369 7.182609 6.209941 5.424554 3.276611 2.138072 1.105777 7.633003 7.028210 4.876852 5.235660 8.818346 7.461646 7.916954 7.040477 8.272582 6.740028 6.888617 5.377623 6.877100 5.656216 6.151798 4.393452 1.786671 1.784534 0.000000 1.4972738 0.6113142 0.5178009 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5210 LenP2D= 17730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.57D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.176023045475 -446.284639892054 -0.108616846579 -446.481383228562 -0.196743336508 -446.478516137448 0.002867091114 -446.484429804252 -0.005913666803 -446.485119703295 -0.000689899043 -446.485153277200 -0.000033573905 -446.485155269919 -0.000001992719 -446.485243616069 -0.000088346151 -446.485243934361 -0.000000318291 -446.485243930940 0.000000003421 -446.485243955421 -0.000000024481 -446.485243956264 -0.000000000843 -446.485243956495 -0.000000000232 -446.485243956531 -0.000000000036 -446.485243956538 -0.000000000007 -446.485243957 16 4.443644158509e+02 -2.315893942924e+03 7.850905665924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41705460e-02 1.65614486e-02 3.08374050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 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 0.011355166 -0.005199744 0.006596347 -0.003305330 0.002190092 -0.005301447 0.003277093 0.003900595 -0.007510255 0.016795270 -0.008215133 -0.005184180 -0.000053860 0.003064853 -0.000768962 -0.001480718 -0.001383440 0.000692831 -0.000946634 -0.000166674 0.002444895 -0.003760756 0.002765090 -0.005076146 0.030903783 -0.005827367 0.006220287 -0.025539086 0.000134298 -0.002158803 -0.022158421 0.003075714 -0.003723840 0.000017612 -0.000866475 -0.000863964 -0.013184694 -0.009170104 0.004609966 -0.000638750 0.009675258 0.005315398 0.000336429 -0.000473896 0.000345568 0.007957560 -0.001148423 0.002616951 -0.002752565 -0.003698714 -0.002906313 0.003455178 0.002801040 -0.000857626 -0.002575952 -0.003488313 0.005594415 0.005977202 0.001342338 0.000708167 -0.002315602 -0.000762885 -0.005074849 0.000238014 0.007336039 -0.000406537 -0.005056143 -0.002644845 0.000471184 0.006977408 -0.001871076 0.005479671 0.002924026 -0.001416039 -0.002480783 0.000862644 0.009667552 -0.001248398 -0.002924524 -0.000290496 0.002911865 -0.001770268 0.001151215 0.001097872 -0.001102481 0.000705783 -0.001390028 -0.001511601 -0.001186244 -0.000153285 0.030903783 0.006605291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -446.492647069020 -446.493251106090 -0.000604037071 -446.493372911789 -0.000121805699 -446.493370034189 0.000002877600 -446.493373454664 -0.000003420474 -446.493373487027 -0.000000032363 -446.493373501143 -0.000000014116 -446.493373502300 -0.000000001156 -446.493373502330 -0.000000000030 -446.493373502318 0.000000000012 -446.493373502 10 4.439350516614e+02 -2.298154385674e+03 7.764572996831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -13.976936 -9.931764 -9.925707 -9.916525 -9.910670 -9.896172 -9.890722 -9.883733 -9.874500 -9.874380 -9.862441 -0.825165 -0.707334 -0.699767 -0.680207 -0.639179 -0.614313 -0.602530 -0.586298 -0.516989 -0.491677 -0.444050 -0.423927 -0.406352 -0.396884 -0.386345 -0.375656 -0.374458 -0.370165 -0.358811 -0.347560 -0.344401 -0.332078 -0.325082 -0.321340 -0.300459 -0.296079 -0.287437 -0.280277 -0.275233 -0.214188 -0.210677 -0.148692 0.020465 0.033002 0.077973 0.089274 0.097454 0.100791 0.111727 0.120487 0.126265 0.132125 0.136950 0.141641 0.148211 0.153354 0.161045 0.171707 0.176953 0.179127 0.183512 0.188266 0.191754 0.196411 0.198615 0.205646 0.210110 0.218075 0.222752 0.230697 0.234974 0.249935 0.252062 0.258406 0.267361 0.270355 0.289219 0.309369 0.316818 0.324044 0.327229 0.337971 0.346454 0.348795 0.370297 0.374178 0.399743 0.404052 0.410987 0.417798 0.426418 0.434499 0.459429 0.485303 0.497779 0.511837 0.513623 0.547133 0.574228 0.608294 0.658973 0.660919 0.712315 0.801900 0.836615 0.862924 0.878470 0.908198 0.916758 0.932155 0.954004 0.969741 0.991188 0.999685 1.011918 1.043749 1.052134 1.056727 1.072193 1.090938 1.098395 1.131762 1.133751 1.139082 1.162810 1.166804 1.171444 1.210040 1.222859 1.237338 1.281572 1.289963 1.317325 1.391748 1.428644 1.615368 22.387049 22.521310 22.545918 22.596718 22.636002 22.647787 22.657548 22.675388 22.685862 22.857035 31.567261 22.049594 15.958302 15.961187 15.960599 15.957167 15.951428 15.954470 15.956414 15.956479 15.956535 15.956257 1.672987 1.488873 1.475020 1.448864 1.558949 1.381033 1.351050 1.600549 1.432347 1.364955 1.051851 1.244462 1.115651 1.247078 1.051367 0.954887 0.975723 1.006367 1.130405 1.084821 1.075226 1.092875 1.137306 1.038222 1.260543 1.138073 1.236434 1.334116 1.207005 1.235168 1.225192 1.731695 1.489443 1.345038 1.179993 1.084045 1.097843 1.032610 1.070036 1.102971 1.732333 1.029101 1.049117 1.125187 1.082750 1.057560 1.351204 1.121971 1.206926 1.114714 1.121413 1.042650 1.087485 1.255217 1.209073 1.247999 1.118051 1.080130 1.197577 1.362164 1.523219 1.376450 1.396462 1.351675 1.485379 1.484318 1.552035 1.403034 1.556453 1.340955 1.307052 1.778965 1.425307 1.545700 1.216423 1.865449 1.940557 1.676807 2.232116 2.166362 2.696162 1.982479 2.221161 2.328506 2.152642 1.746853 1.735491 1.797935 1.797740 1.746323 1.988288 1.961534 2.197879 2.505937 2.446842 2.765130 3.043434 2.944889 3.377319 2.987246 2.982941 2.840913 3.162280 2.906277 2.993563 2.542789 2.566057 2.801388 2.781982 2.621116 2.622021 2.595651 2.670940 2.656375 2.664380 2.687808 2.663921 2.905490 3.374409 2.620677 2.583712 2.719093 2.910103 3.073445 2.903188 3.828869 57.383264 57.409605 57.413019 57.395539 57.387793 57.378920 57.382062 57.382775 57.390805 57.444347 80.070939 4.439350516614D+02 PT3577.600S 2017-12-15T12:37:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N 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 -0.116610 0.005863 0.008038 -0.454495 -0.704390 -0.765751 -0.733815 -0.715817 0.056033 -0.029849 -0.767640 0.180045 0.177494 0.242983 0.208329 0.207259 0.229785 0.208788 0.231336 0.221276 0.227916 0.220692 0.237245 0.214131 0.237253 0.198010 0.231876 0.246575 0.249591 0.247847 0.00000 -9.89617 -9.89072 -9.88373 -9.87450 -9.87438 -9.86244 -0.82516 -0.70733 -0.69977 -0.68021 -0.63918 -0.61431 -0.60253 -0.58630 -0.51699 -0.49168 -0.44405 -0.42393 -0.40635 -0.39688 -0.38634 -0.37566 -0.37446 -0.37016 -0.35881 -0.34756 -0.34440 -0.33208 -0.32508 -0.32134 -0.30046 -0.29608 -0.28744 -0.28028 -0.27523 -0.21419 -0.21068 -0.14869 0.02046 0.03300 0.07797 0.08927 0.09745 0.10079 0.11173 0.12049 0.12627 0.13212 0.13695 0.14164 0.14821 0.15335 0.16105 0.17171 0.17695 0.17913 0.18351 0.18827 0.19175 0.19641 0.19862 0.20565 0.21011 0.21808 0.22275 0.23070 0.23497 0.24993 0.25206 0.25841 0.26736 0.27036 0.28922 0.30937 0.31682 0.32404 0.32723 0.33797 0.34645 0.34880 0.37030 0.37418 0.39974 0.40405 0.41099 0.41780 0.42642 0.43450 0.45943 0.48530 0.49778 0.51184 0.51362 0.54713 0.57423 0.60829 0.65897 0.66092 0.71232 0.80190 0.83662 0.86292 0.87847 0.90820 0.91676 0.93215 0.95400 0.96974 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0.00856 -0.00365 -0.08061 -0.03084 0.01782 0.04829 -0.01595 -0.01745 -0.10402 -0.00850 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15942 0.83086 0.82644 0.78499 0.89309 0.89598 1.20706 0.07156 0.05611 0.38787 1.17443 0.81416 0.73440 0.53354 0.78114 0.87998 0.89888 0.03648 0.05951 0.10600 1.17441 0.81415 0.73520 0.53666 0.92354 0.77739 0.86773 0.09172 0.04632 0.05034 1.17426 0.81424 0.73144 0.66742 0.83803 0.91081 0.91321 0.07557 0.13945 0.19352 1.17428 0.81427 0.72815 0.68247 0.90075 0.91843 0.87938 0.19311 0.22739 0.15833 1.17425 0.81429 0.72385 0.70857 0.91958 0.86813 0.92040 0.24877 0.13967 0.23663 1.17425 0.81429 0.72409 0.69595 0.91846 0.91178 0.87539 0.23247 0.22971 0.14464 1.17426 0.81426 0.72614 0.69181 0.90643 0.90448 0.89338 0.19534 0.18466 0.19383 1.17449 0.81383 0.74682 0.31022 0.93642 0.80576 0.80728 -0.00910 0.19683 0.16117 1.17449 0.81388 0.74271 0.36086 0.93408 0.80187 0.80686 -0.00637 0.21110 0.22057 1.17418 0.81440 0.72751 0.70080 0.86141 0.94148 0.93895 0.15344 0.22175 0.21627 0.51573 0.29879 0.52216 0.28571 0.51276 0.23407 0.50951 0.27763 0.51053 0.29271 0.50887 0.27053 0.51349 0.27139 0.51378 0.25730 0.51038 0.27009 0.50888 0.26937 0.51011 0.27448 0.51036 0.25460 0.51127 0.27934 0.51003 0.26492 0.51045 0.30263 0.51039 0.25129 0.50532 0.24861 0.50485 0.24768 0.50519 0.24718 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 N 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 -0.113376 -0.018517 -0.017463 -0.457948 -0.676562 -0.754138 -0.721023 -0.684606 0.056274 -0.060043 -0.750206 0.185484 0.192125 0.253177 0.212851 0.196768 0.220600 0.215118 0.228918 0.219532 0.221745 0.215408 0.235040 0.209396 0.225050 0.186912 0.238314 0.246072 0.247469 0.247628 0.00000 2.85334472e-02 -2.19102490e-03 3.06875993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0725 -0.0056 0.7800 0.7834 -60.4214 -68.9305 -71.8578 -0.3484 1.4635 -0.2135 6.6485 -1.8606 -4.7879 -0.3484 1.4635 -0.2135 -52.3771 -9.7022 -5.2230 -1.1016 -10.0586 -5.2326 -3.8268 -5.9330 -3.0658 -1.1283 -1915.8608 -790.8297 -387.4411 22.6908 72.5785 8.8982 13.8045 63.2788 5.3496 -495.1124 -428.4995 -201.7699 7.3192 23.7604 1.0756 0 -446.4933735 4.196E-9 3.723E-6 4.9429879,-1.3833132,-3.5596747,-0.2589966,1.0880956,-0.1587373 C01 [X(C10H19N1)] 0.0285334 -0.002191 0.306876 @ -0.000002948 -0.000014777 -0.000003093 0.000008054 0.000003224 0.000001261 -0.000004393 0.000016131 0.000006182 0.000005651 -0.000000051 0.000001056 -0.000001780 0.000001765 0.000001221 -0.000001589 -0.000000902 -0.000001108 0.000000947 -0.000005074 0.000000175 0.000003149 -0.000000003 0.000001132 -0.000002769 0.000001523 -0.000003357 0.000000858 0.000006245 0.000004559 -0.000001980 -0.000013434 -0.000011522 -0.000001434 -0.000000574 -0.000000155 -0.000000203 -0.000001089 -0.000000241 -0.000000159 -0.000001102 0.000000161 -0.000001221 -0.000003137 -0.000002621 0.000000016 0.000001006 0.000001426 0.000000879 0.000001225 0.000000590 -0.000000052 0.000001529 0.000001060 -0.000001101 -0.000000830 0.000000029 -0.000000441 0.000000168 0.000000052 0.000001187 0.000000706 -0.000001039 -0.000001268 0.000000492 0.000001672 -0.000000728 0.000000951 -0.000000113 -0.000001261 -0.000000293 0.000000260 0.000000207 0.000000175 0.000001377 0.000000011 -0.000000344 0.000002214 -0.000001126 -0.000000700 0.000001265 0.000000780 0.000002693 0.000002575 0.000005687 0.000002350 -0.000002363 -0.000002972 0.000002128 -0.000002656 134.1137 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,2,3,1/E:(2,3,4,5)(9,10)/CRV:6.2,7.2/rA:30NCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s9;s10;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000234357 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,2,3,1/E:(2,3,4,5)(9,10)/CRV:6.2,7.2/rA:30NCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s9;s10;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31843.inp" -scrdir="/scratch/" chk=000234357-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 000234357 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 14 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 14.0030740 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 2 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 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| 0.000161 0.000041 0.149860 0.031660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.073892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.2686497967 148 340 148 43 43 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 30 30 30 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 0 134.1137 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,2,3,1/E:(2,3,4,5)(9,10)/CRV:6.2,7.2/rA:30NCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s9;s10;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507271 0.000000 1.508808 2.495816 0.000000 1.489899 2.523130 2.530589 0.000000 2.494377 1.549547 3.102811 3.804246 0.000000 2.558665 1.545449 3.875544 2.854467 2.510191 0.000000 2.575126 3.413524 1.554063 2.925727 4.351452 4.617507 0.000000 2.528837 3.730272 1.545842 3.355919 3.955518 5.032677 2.564816 0.000000 2.507981 3.850355 3.069581 1.478146 4.915106 4.241497 3.347377 3.254465 0.000000 3.645283 5.046869 3.967015 2.710205 6.007042 5.435511 4.132508 3.742292 1.234275 0.000000 5.052427 6.485847 5.205600 4.181589 7.356113 6.878003 5.288263 4.673146 2.705656 1.471578 0.000000 2.162205 1.121194 2.636369 3.028982 2.178805 2.157577 3.119004 4.095624 4.390348 5.592715 7.035901 0.000000 2.092747 2.422774 1.106812 3.387094 2.612487 3.958419 2.147303 2.144160 4.124303 5.055900 6.288507 2.363687 0.000000 2.104591 2.671616 3.451576 1.103469 3.897998 2.393382 3.980792 4.235972 2.085842 3.191082 4.600278 3.354233 4.167151 0.000000 2.183505 2.888847 2.882134 1.120266 4.358538 3.149582 2.696098 3.951036 2.107202 3.212128 4.621815 2.996723 3.674528 1.777591 0.000000 3.459466 2.197603 4.034310 4.667736 1.106650 2.768059 5.120096 4.987923 5.893028 7.026603 8.404988 2.480709 3.396046 4.657294 5.080466 0.000000 2.785623 2.182204 3.613746 3.956518 1.104871 2.723894 5.009180 4.150421 4.899059 5.900366 7.176814 3.094062 3.337213 3.860935 4.723073 1.799628 0.000000 2.724544 2.218198 2.770393 4.193608 1.103861 3.496031 4.076198 3.419104 5.126282 6.128643 7.399749 2.586712 2.025119 4.529363 4.737218 1.786133 1.783045 0.000000 2.921930 2.224588 4.196240 2.701867 3.497995 1.104113 4.597509 5.442195 4.098501 5.279444 6.718159 2.497700 4.443967 2.180202 2.663204 3.750276 3.785332 4.390547 0.000000 3.487755 2.168949 4.655810 3.937814 2.659233 1.104967 5.389940 5.856656 5.340800 6.538022 7.980168 2.496858 4.511318 3.483863 4.135583 2.451254 2.949474 3.706078 1.779246 0.000000 2.807616 2.199146 4.265870 2.974181 2.811324 1.106167 5.195826 5.153569 4.133008 5.223930 6.590981 3.094352 4.467480 2.241794 3.557814 3.205045 2.567378 3.816179 1.798498 1.784116 0.000000 3.507833 4.253532 2.189736 4.006557 4.956893 5.573026 1.105637 2.810558 4.286284 4.912370 5.901897 3.854545 2.445388 5.067866 3.789100 5.671255 5.671477 4.464982 5.616949 6.259974 6.178553 0.000000 2.935263 4.033115 2.211993 2.763901 5.106579 5.027658 1.104560 2.827174 2.768397 3.350322 4.404403 3.892537 3.084741 3.851454 2.465951 5.949136 5.618415 4.928658 4.853600 5.924429 5.481087 1.784399 0.000000 2.810172 3.217425 2.214542 3.053009 4.336870 4.261446 1.106857 3.534022 3.823668 4.752169 6.000931 2.624790 2.525533 3.972075 2.506224 4.922154 5.128201 4.232155 4.095235 4.921518 5.023702 1.786794 1.795447 0.000000 2.722184 3.747179 2.183258 3.732204 3.599877 4.983599 3.518951 1.103918 3.695917 4.183622 5.080295 4.325259 2.487483 4.399196 4.528763 4.652218 3.559107 3.043122 5.578405 5.740187 4.936231 3.807803 3.845463 4.372483 0.000000 3.483245 4.535034 2.193740 4.331562 4.638525 5.942648 2.803368 1.107487 4.197119 4.559667 5.318612 4.710486 2.468595 5.273294 4.770725 5.583135 4.946701 3.900733 6.346857 6.692611 6.157517 2.594909 3.151038 3.822806 1.798508 0.000000 2.857167 4.278717 2.198046 3.193235 4.727501 5.381349 2.846202 1.102118 2.618377 2.814384 3.604776 4.712855 3.077442 4.078600 3.810166 5.799101 4.798423 4.356994 5.645878 6.324756 5.390100 3.207316 2.663423 3.861070 1.784962 1.793429 0.000000 5.696938 7.104324 5.764995 4.692387 8.107249 7.471069 5.556603 5.360324 3.281190 2.138830 1.105825 7.529140 6.865735 5.155745 4.891783 9.127047 8.026885 8.152944 7.171972 8.573994 7.283040 6.119622 4.549032 6.195864 5.918486 5.905058 4.298156 0.000000 5.301669 6.791479 5.207062 4.705107 7.495251 7.379330 5.363097 4.375090 3.260309 2.134548 1.106246 7.339158 6.238000 5.247268 5.216010 8.580898 7.310268 7.385518 7.344526 8.463576 7.104751 5.808168 4.547752 6.224077 4.750858 4.862873 3.278346 1.785403 0.000000 5.606175 6.969390 5.968756 4.692374 7.781369 7.182610 6.209940 5.424554 3.276611 2.138073 1.105776 7.633003 7.028210 4.876852 5.235660 8.818346 7.461646 7.916954 7.040477 8.272582 6.740028 6.888617 5.377624 6.877100 5.656216 6.151798 4.393451 1.786671 1.784534 0.000000 C10H19N 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 0 134.1137 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,2,3,1/E:(2,3,4,5)(9,10)/CRV:6.2,7.2/rA:30NCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;s9;s10;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4972737 0.6113142 0.5178008 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= 5460 NPrTT= 26853 LenC2= 5210 LenP2D= 17730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.57D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.202413069091 -446.303462878346 -0.101049809255 -446.488660518517 -0.185197640171 -446.484101172964 0.004559345553 -446.492464012471 -0.008362839507 -446.493289468916 -0.000825456445 -446.493319537342 -0.000030068426 -446.493321294827 -0.000001757485 -446.493375716573 -0.000054421745 -446.493375857544 -0.000000140971 -446.493375848356 0.000000009189 -446.493375873621 -0.000000025266 -446.493375882372 -0.000000008751 -446.493375882488 -0.000000000116 -446.493375882496 -0.000000000008 -446.493375882511 -0.000000000015 -446.493375883 16 4.439349895806e+02 -2.298154245817e+03 7.764572305570e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454443. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.85D-15 1.08D-09 XBig12= 1.74D+02 5.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.85D-15 1.08D-09 XBig12= 1.01D+02 2.61D+00. 90 vectors produced by pass 2 Test12= 4.85D-15 1.08D-09 XBig12= 3.11D-01 7.22D-02. 89 vectors produced by pass 3 Test12= 4.85D-15 1.08D-09 XBig12= 3.48D-05 5.03D-04. 35 vectors produced by pass 4 Test12= 4.85D-15 1.08D-09 XBig12= 1.82D-09 4.52D-06. 3 vectors produced by pass 5 Test12= 4.85D-15 1.08D-09 XBig12= 3.25D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.218 -2.855 105.109 3.981 -1.723 94.311 238.821 -4.583 158.304 15.152 -2.419 150.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1222.600S 2017-12-15T12:42:55.000+01:00 -13.97693 -9.93176 -9.92571 -9.91653 -9.91067 -9.89618 -9.89073 -9.88373 -9.87450 -9.87438 -9.86244 -0.82516 -0.70734 -0.69977 -0.68021 -0.63918 -0.61431 -0.60253 -0.58630 -0.51699 -0.49168 -0.44405 -0.42393 -0.40635 -0.39688 -0.38635 -0.37566 -0.37446 -0.37017 -0.35881 -0.34756 -0.34440 -0.33208 -0.32509 -0.32134 -0.30046 -0.29608 -0.28744 -0.28028 -0.27523 -0.21419 -0.21068 -0.14869 0.02046 0.03300 0.07797 0.08928 0.09745 0.10079 0.11172 0.12049 0.12626 0.13212 0.13695 0.14164 0.14821 0.15335 0.16104 0.17170 0.17695 0.17912 0.18351 0.18827 0.19175 0.19640 0.19861 0.20564 0.21011 0.21808 0.22274 0.23069 0.23497 0.24993 0.25205 0.25840 0.26736 0.27036 0.28922 0.30936 0.31680 0.32404 0.32722 0.33797 0.34645 0.34879 0.37029 0.37417 0.39972 0.40406 0.41098 0.41780 0.42641 0.43447 0.45940 0.48529 0.49778 0.51185 0.51363 0.54715 0.57422 0.60831 0.65895 0.66091 0.71231 0.80190 0.83661 0.86294 0.87848 0.90820 0.91676 0.93216 0.95400 0.96973 0.99119 0.99967 1.01191 1.04375 1.05213 1.05672 1.07219 1.09094 1.09839 1.13176 1.13374 1.13907 1.16281 1.16680 1.17144 1.21004 1.22285 1.23733 1.28156 1.28995 1.31732 1.39171 1.42864 1.61536 22.38704 22.52131 22.54592 22.59672 22.63600 22.64778 22.65755 22.67538 22.68586 22.85703 31.56727 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 N 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 -0.113265 -0.018586 -0.017676 -0.457988 -0.676549 -0.754097 -0.720914 -0.684637 0.056307 -0.060039 -0.750214 0.185488 0.192162 0.253166 0.212858 0.196775 0.220600 0.215110 0.228912 0.219514 0.221737 0.215397 0.235049 0.209394 0.225061 0.186930 0.238342 0.246063 0.247470 0.247628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.113265 0.166903 0.174486 0.008036 -0.044064 -0.083934 -0.061074 -0.034303 0.056307 -0.060039 -0.009052 0.00000 8.53975459e-03 -1.37803331e-02 3.07685467e-01 1.50218486e+02 -2.85528243e+00 1.05108873e+02 3.98070783e+00 -1.72284526e+00 9.43110815e+01 -9.1259 -5.2998 0.0000 0.0004 0.0009 6.2963 8.9108 33.9638 60.6026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.5288 33.4867 60.3447 70.9049 89.6341 178.5912 196.2023 207.4098 219.8784 228.9781 258.9414 277.1286 305.2922 307.1497 327.0359 365.6458 374.4915 397.1016 433.1155 454.4002 470.7638 547.2135 709.4757 768.9085 834.0498 885.0836 907.5314 914.3519 932.0524 937.2382 955.6653 1011.4477 1030.4694 1032.2994 1046.9496 1106.8752 1131.4759 1134.1648 1170.4330 1173.9173 1183.4099 1203.4269 1249.2572 1308.9031 1316.1402 1329.8525 1347.2580 1370.5347 1378.3867 1387.9763 1389.6882 1395.3566 1402.0732 1456.6109 1458.2673 1461.8005 1462.2637 1464.4927 1469.5988 1476.1701 1480.6586 1485.8810 1490.6819 1497.1175 2284.2843 2832.3790 2841.4950 2971.4735 2972.5267 2977.2924 2980.8366 2981.2395 2998.5558 3040.9967 3057.2058 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