Gaussian 09 GINC-KIMIK2019 CBGUSER 000233313 EM64L-G09RevD.01 19-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 214.1618999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,13,6,17,12,7,9,8,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:28NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s6;s1s4;s3s8;s7;s7;s2s3;s5s9;s10;s11;s14s15;s4s5;s6;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5244.inp" -scrdir="/scratch/" chk=000233313.chk nprocshared=4 mem=7GB #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 000233313 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 17 2 6 8 12 20 9 12 8 17 13 17 7 18 19 10 11 9 13 14 21 15 22 23 24 16 25 16 26 27 28 1.4279 1.5148 1.4525 1.4223 1.0283 1.4186 1.3089 1.3633 1.3676 1.3585 1.364 1.5057 1.1105 1.1241 1.4023 1.4033 1.4297 1.4091 1.398 1.0883 1.3967 1.0923 1.1021 1.0988 1.3983 1.0891 1.3991 1.0896 1.0888 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 12 9 8 13 1 1 1 7 7 18 6 6 10 1 1 4 3 3 8 7 7 14 7 7 15 2 2 3 5 5 9 10 10 16 11 11 16 14 14 15 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 8 12 20 20 12 17 17 7 18 19 18 19 19 10 11 11 4 9 9 8 13 13 14 21 21 15 22 22 3 23 23 9 24 24 16 25 25 16 26 26 15 27 27 5 28 28 114.1593 112.4588 111.5566 121.0365 112.3814 118.4863 116.2266 116.4173 117.7254 110.9644 112.6616 105.8355 111.7036 109.0389 106.2968 119.9904 120.1302 119.8719 117.5272 120.9492 121.474 121.6248 120.8458 117.4896 119.8928 120.4446 119.6595 119.9649 119.5982 120.4359 123.818 115.9873 119.6793 121.0517 117.7032 121.2425 120.2035 119.8199 119.9766 120.1517 119.8368 120.0113 119.9144 120.0617 120.0237 125.6685 116.7183 117.6131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 2 8 8 8 2 2 6 6 1 1 20 20 12 12 9 9 17 17 8 8 17 17 13 13 1 1 18 18 19 19 6 6 11 11 6 6 10 10 1 1 4 4 3 3 8 8 7 7 21 21 7 7 22 22 10 10 25 25 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 2 2 2 2 6 6 6 6 6 6 8 8 8 8 12 12 12 12 9 9 12 12 8 8 17 17 13 13 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 12 20 12 20 7 18 19 7 18 19 4 9 4 9 3 23 3 23 8 13 2 23 1 9 5 28 9 24 4 28 10 11 10 11 10 11 14 21 14 21 15 22 15 22 3 13 3 13 5 24 5 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 109.6202 -38.5667 -18.7811 -166.9679 54.7993 -71.2957 172.9501 -176.3431 57.5619 -58.1924 -174.0021 3.4712 56.2453 -126.2814 23.417 -164.8687 169.7349 -18.5507 -6.9018 175.4499 -9.1585 179.4162 172.8097 -4.6495 1.7903 -178.3519 -1.1234 178.3033 1.1075 -178.7491 -126.6591 54.3334 -0.0335 -179.041 117.1507 -61.8568 -178.7449 0.6111 0.2652 179.6212 178.9791 -1.3976 -0.0296 179.5938 9.5412 -172.7348 -173.086 4.6379 176.1467 -3.2596 -1.596 178.9977 -0.3123 179.5781 -179.6734 0.2171 -0.1602 -179.9777 -179.7803 0.4021 0.1229 179.9645 -179.7673 0.0742 0.114 -179.7276 179.9313 0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6999 LenP2D= 23539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.95D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00318 0.00458 0.00657 0.00980 0.01508 0.01561 0.01674 0.01797 0.02058 0.02063 0.02086 0.02093 0.02106 0.02106 0.02109 0.02113 0.02114 0.02119 0.02176 0.02202 0.03012 0.04783 0.05219 0.06451 0.10098 0.12611 0.13347 0.15910 0.15989 0.16000 0.16001 0.16002 0.16007 0.16045 0.16945 0.21157 0.21996 0.22008 0.22089 0.22405 0.23059 0.23384 0.23588 0.23870 0.24831 0.24917 0.25339 0.30483 0.31505 0.32479 0.32576 0.33440 0.33546 0.33844 0.34558 0.34874 0.34925 0.34966 0.35041 0.35290 0.36826 0.38627 0.41525 0.41643 0.41764 0.42467 0.43588 0.45410 0.45701 0.45917 0.47509 0.49406 0.49901 0.51329 0.51638 0.52401 0.61773 RFO step: Lambda=-2.77458607D-07. 1 2 3 0.00260099 0.00000389 0.00000000 0.00000369 0.00000317 0.00000317 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 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 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 2.74022 2.78656 2.64642 2.63404 1.93907 2.71266 2.48411 2.56618 2.60175 2.61860 2.55679 2.88236 2.09838 2.08813 2.67662 2.68206 2.72224 2.64749 2.67247 2.07348 2.66791 2.07202 2.07198 2.06751 2.67113 2.07040 2.67485 2.07056 2.07034 2.06756 1.99738 2.03878 2.13804 2.08040 1.95251 2.09103 2.01187 2.02600 2.01782 1.95603 1.91791 1.82745 1.92236 1.94615 1.89095 2.10253 2.10195 2.07847 2.06440 2.08385 2.13492 2.13476 2.12313 2.02521 2.10382 2.08729 2.09206 2.10201 2.07995 2.10122 2.20875 1.98638 2.08754 2.14642 2.04551 2.09118 2.09568 2.09233 2.09517 2.09748 2.09210 2.09359 2.08887 2.09716 2.09716 2.21587 2.02140 2.04590 2.80497 -0.91394 0.13460 2.69887 1.12674 -1.01670 -3.04415 -2.51596 1.62379 -0.40367 3.05449 -0.09246 0.42502 -2.72192 -0.12914 3.04717 -2.64742 0.52889 -0.01768 3.13905 0.06647 -3.11166 3.12155 -0.01453 0.00131 3.13877 -0.00674 3.12109 0.00917 -3.12824 -2.33775 0.82707 -0.19683 2.96799 1.90316 -1.21521 -3.10879 0.02889 0.00990 -3.13561 3.11408 -0.02368 -0.00461 3.14081 0.03623 -3.11970 -3.11094 0.01632 3.12232 -0.00516 -0.00504 -3.13252 -0.00822 3.13753 3.13730 -0.00014 -0.00236 -3.13750 3.13535 0.00022 0.00114 -3.13972 3.13857 -0.00229 0.00412 -3.13821 3.13925 -0.00308 0.00001 0.00009 0.00003 0.00023 0.00004 0.00004 -0.00015 0.00001 -0.00002 -0.00007 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00004 0.00003 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00020 0.00060 0.00023 0.00017 -0.00007 0.00003 -0.00019 0.00002 -0.00035 -0.00004 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00014 0.00020 0.00002 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00037 -0.00023 -0.00081 0.00002 0.00028 -0.00095 -0.00010 -0.00001 0.00025 -0.00010 0.00026 0.00028 0.00015 -0.00035 -0.00024 0.00012 -0.00016 0.00005 -0.00008 -0.00008 0.00016 0.00014 -0.00003 -0.00011 -0.00007 0.00008 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00021 -0.00024 -0.00010 0.00006 0.00004 0.00005 0.00000 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00020 0.00011 0.00009 -0.00104 -0.00241 0.00209 0.00072 0.00112 0.00081 0.00082 -0.00203 -0.00234 -0.00233 -0.00171 -0.00200 0.00155 0.00127 -0.00101 -0.00011 0.00002 0.00092 0.00031 0.00043 -0.00023 -0.00117 -0.00068 -0.00039 -0.00004 0.00048 -0.00029 -0.00027 0.00037 -0.00015 -0.00099 -0.00089 -0.00061 -0.00051 -0.00104 -0.00094 0.00012 0.00019 0.00002 0.00010 -0.00006 -0.00002 0.00003 0.00007 0.00086 0.00075 0.00057 0.00045 -0.00020 -0.00022 -0.00009 -0.00011 -0.00005 -0.00003 -0.00013 -0.00011 -0.00005 0.00000 -0.00009 -0.00004 0.00003 0.00005 0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00005 0.00029 0.00015 0.00004 0.00036 -0.00001 0.00006 -0.00019 0.00007 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00009 -0.00001 0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00024 -0.00027 -0.00044 -0.00010 -0.00017 -0.00020 0.00008 0.00006 -0.00012 -0.00011 0.00003 -0.00022 0.00012 0.00026 -0.00009 -0.00013 0.00019 -0.00006 0.00004 0.00013 -0.00017 -0.00005 -0.00005 0.00011 0.00005 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00007 -0.00040 0.00047 0.00005 0.00007 -0.00011 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00005 0.00007 -0.00005 -0.00002 0.00094 0.00010 0.00296 0.00212 0.00131 0.00121 0.00142 -0.00078 -0.00088 -0.00067 -0.00201 -0.00203 0.00012 0.00011 -0.00185 -0.00178 -0.00096 -0.00089 0.00134 0.00113 -0.00033 -0.00042 -0.00039 -0.00038 0.00045 -0.00012 -0.00014 0.00033 -0.00020 0.00038 -0.00239 -0.00210 -0.00235 -0.00206 -0.00221 -0.00192 0.00028 0.00032 -0.00001 0.00003 -0.00024 -0.00014 0.00005 0.00015 -0.00009 0.00010 -0.00011 0.00009 0.00038 -0.00010 0.00019 -0.00029 -0.00001 -0.00001 -0.00005 -0.00005 -0.00008 -0.00004 -0.00017 -0.00014 -0.00002 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00003 0.00001 0.00005 0.00035 0.00064 0.00058 0.00017 -0.00001 -0.00016 -0.00012 0.00002 -0.00034 -0.00004 0.00000 0.00003 -0.00006 -0.00004 0.00001 -0.00013 0.00015 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00063 -0.00051 -0.00127 -0.00007 0.00011 -0.00116 -0.00002 0.00005 0.00013 -0.00021 0.00029 0.00005 0.00027 -0.00009 -0.00033 -0.00001 0.00002 -0.00002 -0.00005 0.00006 -0.00002 0.00009 -0.00009 0.00000 -0.00002 0.00006 -0.00004 0.00003 -0.00007 0.00004 -0.00006 -0.00019 0.00022 -0.00005 0.00013 -0.00007 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00013 0.00006 0.00006 -0.00011 -0.00231 0.00505 0.00284 0.00243 0.00202 0.00224 -0.00280 -0.00321 -0.00300 -0.00372 -0.00402 0.00167 0.00137 -0.00287 -0.00189 -0.00094 0.00004 0.00165 0.00156 -0.00056 -0.00160 -0.00108 -0.00077 0.00042 0.00036 -0.00043 0.00006 0.00017 0.00023 -0.00338 -0.00299 -0.00296 -0.00257 -0.00325 -0.00286 0.00039 0.00051 0.00001 0.00013 -0.00030 -0.00016 0.00008 0.00022 0.00077 0.00085 0.00045 0.00054 0.00018 -0.00032 0.00010 -0.00040 -0.00006 -0.00004 -0.00018 -0.00015 -0.00013 -0.00004 -0.00027 -0.00018 0.00001 0.00005 -0.00001 0.00003 0.00008 0.00004 0.00000 -0.00004 2.74027 2.78692 2.64706 2.63462 1.93924 2.71264 2.48394 2.56606 2.60177 2.61826 2.55675 2.88236 2.09840 2.08807 2.67659 2.68207 2.72211 2.64764 2.67246 2.07344 2.66796 2.07202 2.07197 2.06751 2.67114 2.07040 2.67483 2.07055 2.07034 2.06753 1.99675 2.03827 2.13677 2.08033 1.95262 2.08988 2.01186 2.02605 2.01795 1.95582 1.91820 1.82751 1.92263 1.94606 1.89062 2.10252 2.10197 2.07846 2.06436 2.08391 2.13490 2.13485 2.12304 2.02520 2.10380 2.08735 2.09203 2.10203 2.07988 2.10127 2.20869 1.98619 2.08777 2.14637 2.04563 2.09111 2.09574 2.09231 2.09513 2.09746 2.09211 2.09360 2.08883 2.09716 2.09720 2.21575 2.02147 2.04597 2.80487 -0.91626 0.13965 2.70171 1.12918 -1.01468 -3.04191 -2.51876 1.62057 -0.40667 3.05076 -0.09648 0.42670 -2.72055 -0.13201 3.04528 -2.64836 0.52893 -0.01603 3.14060 0.06591 -3.11325 3.12047 -0.01530 0.00172 3.13913 -0.00717 3.12115 0.00934 -3.12801 -2.34113 0.82407 -0.19978 2.96541 1.89992 -1.21807 -3.10839 0.02940 0.00991 -3.13548 3.11378 -0.02385 -0.00453 3.14103 0.03700 -3.11885 -3.11048 0.01686 3.12251 -0.00548 -0.00494 -3.13292 -0.00828 3.13749 3.13712 -0.00029 -0.00249 -3.13754 3.13509 0.00004 0.00115 -3.13967 3.13856 -0.00226 0.00420 -3.13816 3.13924 -0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000030 0.009356 0.002601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.057919e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 17 2 6 8 12 20 9 12 8 17 13 17 7 18 19 10 11 9 13 14 21 15 22 23 24 16 25 16 26 27 28 1.4501 1.4746 1.4004 1.3939 1.0261 1.4355 1.3145 1.358 1.3768 1.3857 1.353 1.5253 1.1104 1.105 1.4164 1.4193 1.4405 1.401 1.4142 1.0972 1.4118 1.0965 1.0964 1.0941 1.4135 1.0956 1.4155 1.0957 1.0956 1.0941 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 12 9 8 13 1 1 1 7 7 18 6 6 10 1 1 4 3 3 8 7 7 14 7 7 15 2 2 3 5 5 9 10 10 16 11 11 16 14 14 15 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 8 12 20 20 12 17 17 7 18 19 18 19 19 10 11 11 4 9 9 8 13 13 14 21 21 15 22 22 3 23 23 9 24 24 16 25 25 16 26 26 15 27 27 5 28 28 114.4415 116.8135 122.5005 119.1982 111.8708 119.8074 115.2718 116.0811 115.6126 112.0722 109.8881 104.7054 110.1429 111.5064 108.3437 120.4662 120.4328 119.0878 118.2815 119.396 122.3217 122.3127 121.6462 116.0359 120.5401 119.5931 119.8664 120.4361 119.1723 120.3913 126.5519 113.8114 119.6075 122.9809 117.1989 119.8156 120.0736 119.8815 120.0444 120.1767 119.8687 119.9536 119.6833 120.1585 120.1582 126.9602 115.818 117.2215 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 2 8 8 8 2 2 6 6 1 1 20 20 12 12 9 9 17 17 8 8 17 17 13 13 1 1 18 18 19 19 6 6 11 11 6 6 10 10 1 1 4 4 3 3 8 8 7 7 21 21 7 7 22 22 10 10 25 25 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 2 2 2 2 6 6 6 6 6 6 8 8 8 8 12 12 12 12 9 9 12 12 8 8 17 17 13 13 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 12 20 12 20 7 18 19 7 18 19 4 9 4 9 3 23 3 23 8 13 2 23 1 9 5 28 9 24 4 28 10 11 10 11 10 11 14 21 14 21 15 22 15 22 3 13 3 13 5 24 5 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 160.7131 -52.3651 7.712 154.6338 64.5576 -58.2524 -174.4171 -144.1538 93.0362 -23.1285 175.0091 -5.2973 24.3521 -155.9544 -7.3994 174.5899 -151.6862 30.3031 -1.0128 179.8541 3.8086 -178.2847 178.8515 -0.8325 0.0749 179.838 -0.3864 178.8251 0.5252 -179.235 -133.943 47.3874 -11.2774 170.053 109.0432 -69.6264 -178.1204 1.6553 0.567 -179.6574 178.4238 -1.3568 -0.264 179.9554 2.0758 -178.7455 -178.2435 0.9351 178.8959 -0.2957 -0.2887 -179.4803 -0.4711 179.7671 179.7539 -0.0079 -0.1355 -179.7655 179.6424 0.0124 0.0655 -179.8926 179.8269 -0.1313 0.2358 -179.806 179.8656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,13,6,17,12,7,9,8,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:28NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s6;s1s4;s3s8;s7;s7;s2s3;s5s9;s10;s11;s14s15;s4s5;s6;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427920 0.000000 2.927901 2.410085 0.000000 2.408062 3.644601 3.731622 0.000000 4.219666 4.953631 3.703552 2.430225 0.000000 1.514770 2.470624 4.033080 2.918675 5.031368 0.000000 2.488739 2.919079 5.016154 4.303173 6.467480 1.505721 0.000000 1.452488 2.394436 2.486652 1.363325 2.771981 2.453780 3.779741 0.000000 2.507936 2.735933 1.418587 2.436822 2.409586 3.614405 4.867827 1.429714 0.000000 3.616945 3.718350 5.677013 5.437265 7.470735 2.518822 1.402292 4.837202 5.750664 0.000000 3.007639 3.409758 5.708932 4.780730 7.025419 2.521450 1.403294 4.357581 5.512851 2.428139 0.000000 2.481195 1.422348 1.308883 4.112763 4.726154 3.501687 4.150816 2.750798 2.316604 4.712632 4.804124 0.000000 3.767789 4.135470 2.459240 2.795021 1.358532 4.769944 6.128271 2.426844 1.409121 7.034263 6.752188 3.615237 0.000000 4.771986 4.712724 6.832258 6.697031 8.786648 3.802951 2.423849 6.094162 7.004960 1.398041 2.797983 5.745764 8.327557 0.000000 4.327790 4.470772 6.855579 6.176568 8.410756 3.804184 2.424424 5.720214 6.809170 2.799329 1.396682 5.817406 8.089110 2.421555 0.000000 5.060924 5.030081 7.353680 7.012226 9.203263 4.305942 2.800357 6.466950 7.465633 2.424147 2.423082 6.232040 8.794788 1.398261 1.399116 0.000000 3.643513 4.705508 4.136571 1.367566 1.363976 4.230978 5.654039 2.321183 2.720045 6.739121 6.140394 4.865186 2.330280 8.029944 7.534972 8.378085 0.000000 2.196339 2.877005 3.950312 3.241332 5.044067 1.110483 2.176477 2.742628 3.633885 2.623700 3.451121 3.528901 4.719443 4.019261 4.600268 4.827530 4.382915 0.000000 2.118326 3.384050 4.726882 2.541792 4.878577 1.124066 2.152896 2.645987 3.995616 3.225540 2.832927 4.405024 4.927007 4.415291 4.138511 4.782992 3.837217 1.788086 0.000000 2.052966 1.028339 3.303038 4.440841 5.941538 2.590386 2.476766 3.290985 3.743019 3.066978 2.911738 2.115604 5.148754 3.874509 3.749759 4.164905 5.601481 3.025874 3.605927 0.000000 3.897510 3.967485 5.553006 5.527076 7.374039 2.731045 2.167388 4.909127 5.678929 1.088348 3.417799 4.692119 6.902834 2.155200 3.887640 3.407385 6.733806 2.367183 3.472952 3.448198 0.000000 2.808928 3.418896 5.589948 4.296715 6.529990 2.721689 2.162545 4.011085 5.221417 3.415647 1.092324 4.834440 6.361349 3.890284 2.165544 3.415656 5.606174 3.801972 2.787407 3.183078 4.318239 0.000000 3.434464 2.147384 2.087137 5.210331 5.730259 4.298700 4.681914 3.849251 3.336245 5.002552 5.315610 1.102052 4.537106 5.870375 6.134784 6.385020 5.950211 4.253990 5.298221 2.416601 4.944939 5.477075 0.000000 4.685656 4.811874 2.721359 3.893283 2.107369 5.724620 7.039896 3.440651 2.190711 7.865083 7.688346 4.011926 1.098827 9.144190 8.990462 9.650011 3.319957 5.593051 5.969633 5.812775 7.672941 7.326344 4.755270 0.000000 5.688705 5.530653 7.512192 7.592646 9.606970 4.674720 3.410301 6.960682 7.784518 2.157570 3.887116 6.414784 9.102439 1.089141 3.408757 2.159441 8.896075 4.694997 5.309055 4.670443 2.478208 4.979419 6.415105 9.870296 0.000000 5.016433 5.159769 7.548840 6.762241 8.988178 4.676727 3.411325 6.370692 7.468330 3.888885 2.156873 6.527437 8.710867 3.409245 1.089556 2.160924 8.089075 5.563873 4.896974 4.484376 4.977192 2.492123 6.839686 9.614983 4.309055 0.000000 6.115910 6.006294 8.341114 8.082267 10.276615 5.394697 3.889142 7.534447 8.511221 3.410503 3.409189 7.176041 9.852267 2.160056 2.160421 1.088789 9.449199 5.895659 5.847881 5.094628 4.304993 4.314897 7.235872 10.691712 2.487855 2.488864 0.000000 4.509885 5.684965 5.238805 2.107672 2.114406 4.906464 6.288459 3.311440 3.822722 7.390707 6.702527 5.942296 3.322061 8.656796 8.078483 8.960884 1.102723 5.082300 4.293560 6.531010 7.404696 6.114670 7.033136 4.212978 9.531691 8.581278 10.018468 0.000000 1.2617642 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15951 0.83059 0.84671 0.80439 0.95560 1.03724 0.97485 0.09367 0.25755 0.14486 1.15926 0.83109 0.83625 0.73338 1.00808 0.94975 1.10421 0.16459 0.13739 0.37924 1.15971 0.83036 0.88352 0.74034 1.03253 1.00096 0.91054 0.07110 0.17344 0.23372 1.15973 0.83033 0.88548 0.73816 1.06239 0.97101 0.90147 0.11874 0.16233 0.21530 1.15977 0.83036 0.89254 0.72362 1.13397 0.91956 0.87206 0.22803 0.01888 0.21681 1.17432 0.81405 0.72924 0.72294 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0.51415 0.21670 0.50947 0.24322 0.50938 0.22510 0.51859 0.24552 0.51816 0.24450 0.51836 0.24379 0.51099 0.24259 5.6925 2.1476 0.6248 6.1161 -106.5282 -97.0103 -97.6214 2.0921 1.1003 -1.7215 -6.1416 3.3763 2.7653 2.0921 1.1003 -1.7215 142.5388 0.0345 10.3107 22.6558 20.4105 35.4760 13.8738 1.6377 7.0071 -7.7736 -5141.2089 -787.1602 -536.7305 -205.5957 -226.8538 -107.6752 -102.7634 -213.1944 -124.1538 -1006.3249 -962.4218 -189.6590 -120.3239 -55.2527 -51.9837 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 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,13,6,17,12,7,9,8,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:28NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s6;s1s4;s3s8;s7;s7;s2s3;s5s9;s10;s11;s14s15;s4s5;s6;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450064 0.000000 2.895600 2.419363 0.000000 2.367986 3.669788 3.765604 0.000000 4.190979 5.024095 3.760874 2.442573 0.000000 1.474586 2.458972 4.300934 2.882813 5.133824 0.000000 2.488221 3.024550 5.226449 4.124088 6.400168 1.525282 0.000000 1.400425 2.428153 2.519224 1.357966 2.790749 2.520857 3.733719 0.000000 2.452918 2.764401 1.435476 2.451758 2.448788 3.792311 4.930835 1.440548 0.000000 3.674173 3.902891 6.259620 5.373453 7.661468 2.554113 1.416408 4.971657 6.113850 0.000000 2.988481 3.511258 5.490220 4.416860 6.572483 2.556153 1.419283 4.069087 5.187634 2.444417 0.000000 2.453076 1.393872 1.314532 4.124695 4.772384 3.724877 4.398681 2.766928 2.323734 5.282984 4.726779 0.000000 3.696997 4.164137 2.476632 2.783852 1.385705 4.908171 6.124153 2.410326 1.400993 7.350874 6.316633 3.624000 0.000000 4.847370 4.948786 7.335729 6.564440 8.857773 3.856372 2.458030 6.164975 7.275574 1.414210 2.825124 6.280920 8.532096 0.000000 4.346351 4.640444 6.685480 5.805033 7.931478 3.855224 2.457160 5.459364 6.511870 2.823134 1.411798 5.814710 7.654783 2.446042 0.000000 5.121205 5.260374 7.524062 6.749111 8.979085 4.367265 2.842287 6.371260 7.449357 2.449777 2.450663 6.514211 8.667831 1.413500 1.415470 0.000000 3.605488 4.746432 4.168884 1.376785 1.352994 4.245874 5.496713 2.320247 2.733607 6.748425 5.703153 4.881823 2.317695 7.936085 7.066309 8.076610 0.000000 2.126371 2.719606 4.544500 3.475184 5.559446 1.110413 2.173934 3.066087 4.168509 2.641198 3.463576 3.918557 5.279056 4.051794 4.627882 4.865424 4.745086 0.000000 2.054910 3.352592 4.795328 2.346529 4.760088 1.104991 2.187066 2.550160 3.969051 3.221978 2.949097 4.476033 4.839277 4.449536 4.254968 4.867838 3.666816 1.796199 0.000000 2.064980 1.026112 3.283631 4.409715 5.936713 2.667066 2.673788 3.269739 3.713478 3.381909 3.041003 2.101838 5.108205 4.226750 3.952942 4.470221 5.574472 2.979089 3.675230 0.000000 3.963714 4.132705 6.429444 5.596675 7.835056 2.755514 2.178331 5.201293 6.303544 1.097238 3.439260 5.468854 7.521870 2.179307 3.920367 3.442767 6.940050 2.381549 3.420292 3.755095 0.000000 2.747509 3.448435 5.023044 3.821414 5.809494 2.749840 2.175708 3.534504 4.590683 3.435201 1.096468 4.470755 5.602099 3.921571 2.182128 3.446481 4.994311 3.812322 2.939794 3.193488 4.341114 0.000000 3.407096 2.092634 2.086713 5.218113 5.777443 4.541063 4.999665 3.860330 3.341234 5.699432 5.299919 1.096447 4.549967 6.563946 6.213589 6.795501 5.964605 4.636615 5.402744 2.400694 5.863980 5.154046 0.000000 4.605592 4.827595 2.711894 3.877582 2.122055 5.886885 7.071393 3.417032 2.164263 8.270501 7.238676 4.006545 1.094079 9.435079 8.540372 9.557559 3.303570 6.198601 5.896152 5.762650 8.423213 6.514383 4.757941 0.000000 5.780920 5.786017 8.200857 7.517134 9.818100 4.730786 3.448126 7.112931 8.202965 2.178122 3.920727 7.095797 9.476975 1.095608 3.440309 2.179234 8.891428 4.732826 5.327229 5.048227 2.506454 5.017166 7.291536 10.367133 0.000000 5.025910 5.316280 7.149017 6.311252 8.294129 4.730564 3.448035 6.003906 6.972873 3.918822 2.175882 6.354713 8.038831 3.439460 1.095692 2.180101 7.475939 5.594881 5.037371 4.641216 5.016057 2.512177 6.728522 8.885615 4.346764 0.000000 6.186039 6.255809 8.498817 7.801457 10.011220 5.462795 3.937864 7.428473 8.475353 3.443321 3.443497 7.460641 9.692926 2.180433 2.182205 1.095579 9.112545 5.940613 5.941008 5.408705 4.348336 4.352573 7.659988 10.564277 2.512452 2.512957 0.000000 4.463161 5.710611 5.262842 2.098730 2.093308 4.854963 6.053520 3.296080 3.827625 7.268730 6.234740 5.946932 3.309660 8.427066 7.551893 8.554032 1.094103 5.350858 4.075758 6.488789 7.452629 5.533889 7.035754 4.201050 9.367335 7.931396 9.568454 0.000000 1.1418410 0.2565140 0.2314575 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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6987 LenP2D= 23504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.387196603569 -736.359658214656 0.027538388913 -736.509893699192 -0.150235484536 -736.521987707193 -0.012094008000 -736.588036703506 -0.066048996314 -736.591169012412 -0.003132308905 -736.591639027938 -0.000470015526 -736.591771619931 -0.000132591993 -736.591779823731 -0.000008203800 -736.591774950640 0.000004873091 -736.591774669933 0.000000280706 -736.591775239994 -0.000000570060 -736.591775310713 -0.000000070719 -736.591775344962 -0.000000034250 -736.591775349648 -0.000000004685 -736.591775349803 -0.000000000156 -736.591775349817 -0.000000000014 -736.591775349799 0.000000000018 -736.591775350 18 7.333883505588e+02 -3.917724008326e+03 1.345537872457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23960142e+00 8.44932870e-01 2.45811824e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014265922 -0.015087877 -0.029341439 -0.004516735 0.037132587 0.006185871 -0.004973871 0.010936010 -0.000963364 0.006344005 0.000970869 0.004065228 -0.007592993 -0.016038470 -0.007999770 0.000132871 -0.016664473 -0.007173779 -0.009871262 0.002532538 -0.005955469 -0.000244423 -0.011256688 0.006128237 0.004032976 0.002425524 0.005473662 -0.000819600 0.003557207 -0.003019440 -0.004202510 -0.007339608 0.004644590 0.012116397 -0.012697625 0.006877894 0.004336562 0.002265242 0.001681025 0.008038892 0.008012195 -0.003668921 0.002566861 -0.007539004 0.007664865 0.010548603 0.001626327 0.003210495 -0.003244912 0.004031038 -0.002052409 -0.000954262 0.003556532 0.002893242 -0.004200855 0.009700134 0.007482335 -0.002918194 -0.004542405 0.003631142 -0.003058103 0.003104899 -0.003585778 -0.001993034 -0.001348730 0.000452067 0.001625444 -0.004033010 -0.001888283 0.003765303 -0.000103281 -0.000507190 0.002784767 0.003254931 -0.001360913 0.001541997 -0.002643609 0.002756104 0.004337694 0.000561855 0.001585736 0.000684304 0.005626892 0.002784263 0.037132587 0.007957590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.604816569686 -736.604985533519 -0.000168963833 -736.604984783695 0.000000749824 -736.604986356633 -0.000001572939 -736.605122326137 -0.000135969504 -736.605122468499 -0.000000142361 -736.605122487268 -0.000000018769 -736.605122657941 -0.000000170673 -736.605122692896 -0.000000034955 -736.605122694228 -0.000000001332 -736.605122694340 -0.000000000112 -736.605122694355 -0.000000000015 -736.605122694 12 7.331422473537e+02 -3.908084443929e+03 1.340859008410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.081125 -14.080650 -14.007648 -14.007246 -13.997420 -10.001943 -9.995794 -9.961872 -9.955857 -9.954877 -9.938532 -9.934296 -9.923895 -9.923537 -9.923044 -9.922510 -9.921003 -0.975079 -0.905796 -0.870652 -0.825108 -0.799476 -0.786147 -0.726556 -0.695540 -0.690949 -0.650446 -0.633988 -0.586050 -0.563732 -0.552129 -0.547198 -0.524125 -0.511621 -0.483093 -0.469423 -0.448086 -0.437258 -0.422313 -0.418231 -0.405841 -0.403163 -0.389601 -0.382089 -0.377127 -0.363073 -0.359134 -0.337211 -0.325875 -0.316089 -0.308841 -0.287425 -0.261664 -0.255414 -0.243821 -0.238224 -0.228952 -0.195434 -0.169466 -0.085140 -0.062791 -0.057478 -0.054924 -0.013275 0.026413 0.052298 0.072852 0.080732 0.084984 0.101147 0.101963 0.116671 0.119474 0.127869 0.131798 0.137767 0.141900 0.149747 0.155098 0.164023 0.172032 0.177918 0.201722 0.203398 0.217244 0.221075 0.232689 0.241853 0.244882 0.250070 0.261728 0.264539 0.270072 0.278251 0.279386 0.287599 0.295528 0.299863 0.316855 0.320797 0.330444 0.332119 0.339456 0.341449 0.344913 0.352931 0.355178 0.365331 0.377222 0.387620 0.389016 0.391285 0.401313 0.405750 0.416298 0.421040 0.429652 0.447225 0.454730 0.470315 0.476616 0.481359 0.492117 0.519522 0.536463 0.557281 0.570136 0.577547 0.589841 0.599093 0.613651 0.617718 0.623700 0.632355 0.643778 0.653721 0.660635 0.684346 0.690754 0.711012 0.722240 0.738535 0.759015 0.774346 0.815688 0.838907 0.844439 0.871707 0.877206 0.893034 0.913216 0.930066 0.944605 0.969744 0.979307 1.009598 1.020415 1.035033 1.041265 1.061668 1.107836 1.123649 1.148238 1.180076 1.196505 1.211948 1.244502 1.282063 1.311011 1.346695 1.405579 1.432061 1.446110 1.473307 1.549116 22.292358 22.347506 22.427152 22.466490 22.513888 22.539227 22.579139 22.605509 22.642741 22.666076 22.679481 22.759990 31.406125 31.471829 31.503785 31.522772 31.557023 22.047108 22.046766 22.045587 22.046294 22.046597 15.954864 15.956330 15.956092 15.954005 15.956448 15.954648 15.955317 15.955061 15.955768 15.955827 15.956273 15.954703 1.871018 1.840013 1.967272 2.043643 1.677943 1.874428 1.656293 1.778191 1.616192 1.681455 1.695685 1.701987 1.446660 1.683108 1.603818 1.467296 1.467471 1.196919 1.457236 1.475247 1.335009 1.396144 1.300604 1.352623 1.469432 1.195775 1.258251 1.352122 1.373276 1.343853 1.049029 1.382656 1.389328 1.445658 1.474138 1.894498 1.508874 1.140306 1.295168 1.913610 1.913814 1.887394 1.655893 1.713569 1.500041 1.403068 1.980888 2.291161 1.691760 1.707794 1.293822 1.687085 1.753890 1.677215 1.276226 1.338552 1.402560 1.331368 1.370138 1.277639 1.474582 1.817681 1.272484 1.872340 1.613679 1.185953 1.339870 1.206975 1.359791 1.315097 1.805014 1.579606 1.313122 1.279388 1.382426 1.587984 1.362977 1.432170 1.510134 1.669976 1.680127 2.098963 1.400271 2.017370 1.816848 1.467221 1.269884 2.128043 1.802992 1.602700 1.570158 1.535034 1.753048 1.683965 2.145434 1.944975 2.542216 2.333445 2.029645 2.787903 2.276533 2.247829 1.967044 2.116803 1.920410 2.216929 3.346092 2.151550 2.325887 3.035518 2.484166 2.072877 2.512730 2.842384 2.281671 1.974504 2.289733 2.114314 1.965886 2.168835 2.272618 2.413906 2.249894 2.629406 2.184376 2.317335 2.624069 2.653588 2.471853 2.519403 2.565689 2.735465 2.640257 2.849318 2.755273 2.685655 2.912088 2.837685 2.867392 2.832691 3.055356 2.840888 2.829473 2.646712 2.660060 2.591209 2.673300 2.726989 2.925447 2.720080 2.960116 2.976115 3.561364 3.692221 3.801717 3.789143 2.935737 4.228979 57.408060 57.407814 57.399688 57.399076 57.410612 57.406063 57.402917 57.402272 57.386042 57.395696 57.392172 57.381592 80.076056 80.066011 80.071477 80.070738 80.070458 7.331422473537D+02 PT2603.600S 2017-12-19T19:52:16.000+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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.104980 -0.303245 -0.036218 -0.044954 0.004397 -0.515989 0.396695 0.146890 0.062268 -0.448781 -0.347071 -0.236540 -0.334841 -0.222203 -0.227521 -0.240395 -0.363933 0.224995 0.276424 0.327315 0.248221 0.269154 0.247303 0.265524 0.235882 0.237335 0.237850 0.246419 0.00000 -10.00194 -9.99579 -9.96187 -9.95586 -9.95488 -9.93853 -9.93430 -9.92389 -9.92354 -9.92304 -9.92251 -9.92100 -0.97508 -0.90580 -0.87065 -0.82511 -0.79948 -0.78615 -0.72656 -0.69554 -0.69095 -0.65045 -0.63399 -0.58605 -0.56373 -0.55213 -0.54720 -0.52413 -0.51162 -0.48309 -0.46942 -0.44809 -0.43726 -0.42231 -0.41823 -0.40584 -0.40316 -0.38960 -0.38209 -0.37713 -0.36307 -0.35913 -0.33721 -0.32588 -0.31609 -0.30884 -0.28743 -0.26166 -0.25541 -0.24382 -0.23822 -0.22895 -0.19543 -0.16947 -0.08514 -0.06279 -0.05748 -0.05492 -0.01328 0.02641 0.05230 0.07285 0.08073 0.08498 0.10115 0.10196 0.11667 0.11947 0.12787 0.13180 0.13777 0.14190 0.14975 0.15510 0.16402 0.17203 0.17792 0.20172 0.20340 0.21724 0.22108 0.23269 0.24185 0.24488 0.25007 0.26173 0.26454 0.27007 0.27825 0.27939 0.28760 0.29553 0.29986 0.31685 0.32080 0.33044 0.33212 0.33946 0.34145 0.34491 0.35293 0.35518 0.36533 0.37722 0.38762 0.38902 0.39128 0.40131 0.40575 0.41630 0.42104 0.42965 0.44723 0.45473 0.47032 0.47662 0.48136 0.49212 0.51952 0.53646 0.55728 0.57014 0.57755 0.58984 0.59909 0.61365 0.61772 0.62370 0.63235 0.64378 0.65372 0.66063 0.68435 0.69075 0.71101 0.72224 0.73854 0.75902 0.77435 0.81569 0.83891 0.84444 0.87171 0.87721 0.89303 0.91322 0.93007 0.94461 0.96974 0.97931 1.00960 1.02041 1.03503 1.04126 1.06167 1.10784 1.12365 1.14824 1.18008 1.19650 1.21195 1.24450 1.28206 1.31101 1.34669 1.40558 1.43206 1.44611 1.47331 1.54912 22.29236 22.34751 22.42715 22.46649 22.51389 22.53923 22.57914 22.60551 22.64274 22.66608 22.67948 22.75999 31.40613 31.47183 31.50378 31.52277 31.55702 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15921 0.83100 0.82186 0.74104 1.00724 0.97499 1.06316 0.13689 0.18119 0.23651 1.15924 0.83111 0.83682 0.71803 0.99892 0.99282 1.07455 0.12197 0.25907 0.28616 1.15977 0.83030 0.88731 0.75792 1.05887 0.91962 0.94313 0.11978 0.11793 0.25032 1.15970 0.83037 0.88172 0.73930 1.07248 0.92337 0.94823 0.17966 0.11026 0.24874 1.15982 0.83030 0.89539 0.73944 1.09689 0.93879 0.87416 0.19356 0.12804 0.15387 1.17426 0.81411 0.72992 0.71667 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0.51318 0.22702 0.51265 0.24142 0.51217 0.22288 0.51551 0.25303 0.51540 0.25207 0.51525 0.25076 0.51560 0.23876 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.153098 -0.278698 -0.044938 -0.093837 -0.010252 -0.510055 0.437130 0.234050 0.051966 -0.443625 -0.364289 -0.238037 -0.343963 -0.215867 -0.225657 -0.238928 -0.362810 0.229856 0.286466 0.331922 0.238374 0.259798 0.245933 0.264950 0.231451 0.232532 0.233988 0.245638 0.00000 2.33961112e+00 9.77346378e-01 3.93371134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9467 2.4842 0.9998 6.5218 -109.6332 -98.0035 -95.7363 -0.2249 1.6075 -2.5402 -8.5089 3.1209 5.3880 -0.2249 1.6075 -2.5402 150.4363 5.7796 12.4628 21.4139 28.0550 21.2957 16.5388 1.5932 10.8087 -7.4227 -5016.7446 -811.2758 -586.9358 -241.5559 -113.7157 -169.4034 -91.5573 -94.9447 -129.3185 -1071.3481 -943.9494 -196.8480 -140.7738 -26.4131 -49.9024 0 -736.6051227 9.528E-9 6.898E-5 -6.3261506,2.3202862,4.0058644,-0.1672139,1.1951677,-1.8885435 C01 [X(C12H11N5)] 2.3396111 0.9773464 0.3933711 @ -0.000010209 -0.000038856 0.000158944 0.000193373 -0.000052658 -0.000226284 0.000155024 0.000063103 -0.000005025 -0.000033382 -0.000008594 -0.000024946 -0.000007398 0.000044116 0.000057132 0.000043233 -0.000015055 -0.000124598 -0.000036645 0.000013515 -0.000004208 -0.000009673 -0.000010144 0.000018611 0.000009438 -0.000014976 -0.000047757 -0.000000899 -0.000022106 -0.000015527 -0.000006022 0.000012164 0.000023741 -0.000402308 -0.000006796 0.000184136 -0.000035694 -0.000071353 -0.000068928 -0.000001657 0.000005002 -0.000005045 0.000015877 -0.000002330 0.000021446 0.000015955 -0.000006776 0.000013933 0.000037704 0.000001931 -0.000010308 -0.000000892 0.000001665 -0.000009734 0.000004394 0.000033691 0.000004851 0.000008713 0.000037893 0.000068367 -0.000001639 0.000005088 0.000002684 -0.000004708 -0.000007064 -0.000001290 0.000053108 0.000016991 -0.000039513 0.000010082 0.000008515 0.000012214 0.000002765 0.000001952 -0.000002405 -0.000003090 0.000002718 0.000008348 0.000003988 0.000005693 0.000003402 0.000000560 0.000002671 0.000007757 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,13,6,17,12,7,9,8,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:28NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s6;s1s4;s3s8;s7;s7;s2s3;s5s9;s10;s11;s14s15;s4s5;s6;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233313 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,13,6,17,12,7,9,8,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:28NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s6;s1s4;s3s8;s7;s7;s2s3;s5s9;s10;s11;s14s15;s4s5;s6;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5968.inp" -scrdir="/scratch/" chk=000233313-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 000233313 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000415 0.000082 0.094749 0.032633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.640361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.4780492739 192 452 192 59 59 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 28 28 28 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 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,13,6,17,12,7,9,8,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:28NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s6;s1s4;s3s8;s7;s7;s2s3;s5s9;s10;s11;s14s15;s4s5;s6;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450064 0.000000 2.895600 2.419362 0.000000 2.367986 3.669787 3.765605 0.000000 4.190978 5.024095 3.760874 2.442572 0.000000 1.474586 2.458972 4.300934 2.882814 5.133823 0.000000 2.488222 3.024550 5.226450 4.124089 6.400168 1.525282 0.000000 1.400425 2.428153 2.519224 1.357966 2.790748 2.520858 3.733719 0.000000 2.452917 2.764401 1.435477 2.451758 2.448788 3.792311 4.930835 1.440548 0.000000 3.674173 3.902890 6.259619 5.373453 7.661468 2.554113 1.416408 4.971656 6.113850 0.000000 2.988481 3.511257 5.490220 4.416860 6.572482 2.556153 1.419283 4.069087 5.187634 2.444418 0.000000 2.453077 1.393872 1.314532 4.124696 4.772384 3.724877 4.398682 2.766929 2.323734 5.282983 4.726779 0.000000 3.696997 4.164137 2.476633 2.783851 1.385705 4.908172 6.124154 2.410326 1.400994 7.350874 6.316633 3.624001 0.000000 4.847371 4.948787 7.335729 6.564440 8.857773 3.856372 2.458030 6.164975 7.275574 1.414211 2.825125 6.280920 8.532096 0.000000 4.346352 4.640445 6.685481 5.805033 7.931478 3.855225 2.457160 5.459365 6.511870 2.823134 1.411799 5.814710 7.654784 2.446042 0.000000 5.121205 5.260374 7.524062 6.749112 8.979085 4.367265 2.842286 6.371260 7.449357 2.449777 2.450664 6.514211 8.667831 1.413500 1.415470 0.000000 3.605487 4.746431 4.168884 1.376784 1.352994 4.245874 5.496713 2.320246 2.733607 6.748424 5.703152 4.881824 2.317694 7.936084 7.066309 8.076609 0.000000 2.126371 2.719605 4.544500 3.475184 5.559445 1.110412 2.173935 3.066087 4.168509 2.641198 3.463576 3.918557 5.279056 4.051795 4.627883 4.865424 4.745085 0.000000 2.054910 3.352592 4.795329 2.346530 4.760088 1.104991 2.187067 2.550160 3.969051 3.221978 2.949097 4.476033 4.839276 4.449537 4.254969 4.867838 3.666815 1.796200 0.000000 2.064980 1.026113 3.283632 4.409715 5.936712 2.667066 2.673788 3.269738 3.713478 3.381908 3.041002 2.101838 5.108206 4.226751 3.952942 4.470221 5.574471 2.979088 3.675230 0.000000 3.963715 4.132706 6.429445 5.596676 7.835056 2.755514 2.178331 5.201294 6.303545 1.097238 3.439261 5.468855 7.521870 2.179307 3.920368 3.442767 6.940049 2.381549 3.420292 3.755095 0.000000 2.747509 3.448435 5.023045 3.821414 5.809494 2.749840 2.175708 3.534504 4.590683 3.435201 1.096468 4.470756 5.602099 3.921571 2.182128 3.446481 4.994311 3.812322 2.939794 3.193488 4.341115 0.000000 3.407096 2.092634 2.086712 5.218113 5.777443 4.541063 4.999665 3.860330 3.341234 5.699432 5.299918 1.096447 4.549967 6.563947 6.213590 6.795501 5.964605 4.636615 5.402744 2.400694 5.863981 5.154046 0.000000 4.605592 4.827595 2.711894 3.877582 2.122056 5.886885 7.071393 3.417032 2.164263 8.270501 7.238676 4.006546 1.094079 9.435079 8.540373 9.557559 3.303571 6.198601 5.896152 5.762650 8.423214 6.514384 4.757941 0.000000 5.780920 5.786017 8.200857 7.517134 9.818099 4.730785 3.448125 7.112931 8.202965 2.178122 3.920727 7.095796 9.476974 1.095607 3.440309 2.179233 8.891427 4.732826 5.327229 5.048227 2.506454 5.017166 7.291535 10.367132 0.000000 5.025910 5.316280 7.149017 6.311252 8.294129 4.730564 3.448035 6.003906 6.972873 3.918822 2.175883 6.354713 8.038831 3.439460 1.095692 2.180101 7.475939 5.594881 5.037371 4.641216 5.016057 2.512177 6.728522 8.885616 4.346764 0.000000 6.186040 6.255809 8.498818 7.801458 10.011220 5.462795 3.937864 7.428474 8.475354 3.443322 3.443498 7.460642 9.692927 2.180434 2.182205 1.095579 9.112545 5.940614 5.941008 5.408706 4.348337 4.352573 7.659988 10.564278 2.512452 2.512957 0.000000 4.463160 5.710611 5.262843 2.098729 2.093308 4.854963 6.053520 3.296080 3.827626 7.268729 6.234740 5.946933 3.309660 8.427066 7.551893 8.554032 1.094104 5.350858 4.075758 6.488789 7.452629 5.533888 7.035753 4.201050 9.367335 7.931396 9.568454 0.000000 C12H11N5 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 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,13,6,17,12,7,9,8,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:28NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s6;s1s4;s3s8;s7;s7;s2s3;s5s9;s10;s11;s14s15;s4s5;s6;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1418409 0.2565140 0.2314575 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= 7750 NPrTT= 40293 LenC2= 6987 LenP2D= 23504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.387062610785 -736.296219839491 0.090842771294 -736.545185581478 -0.248965741987 -736.558602731896 -0.013417150419 -736.600679871772 -0.042077139875 -736.604520457147 -0.003840585375 -736.604907594539 -0.000387137391 -736.604968340941 -0.000060746402 -736.604974926040 -0.000006585099 -736.605052403774 -0.000077477734 -736.605052102547 0.000000301227 -736.605052701890 -0.000000599342 -736.605052752374 -0.000000050484 -736.605052771605 -0.000000019231 -736.605052772702 -0.000000001098 -736.605052772881 -0.000000000179 -736.605052772902 -0.000000000021 -736.605052772886 0.000000000017 -736.605052773 18 7.331426767743e+02 -3.908085280335e+03 1.340859501514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.02D-15 1.15D-09 XBig12= 6.27D+02 1.28D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 2.85D+02 4.16D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 1.92D+00 1.69D-01. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 2.45D-03 4.44D-03. 72 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 5.33D-07 8.06D-05. 13 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 4.26D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 3.73D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.133 25.329 138.340 -8.388 -1.513 112.638 479.244 82.969 285.838 -34.788 -7.815 221.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643S 2017-12-19T19:59:23.000+01:00 -14.08111 -14.08066 -14.00764 -14.00724 -13.99741 -10.00194 -9.99578 -9.96185 -9.95584 -9.95487 -9.93852 -9.93428 -9.92389 -9.92353 -9.92304 -9.92251 -9.92100 -0.97508 -0.90579 -0.87065 -0.82511 -0.79947 -0.78615 -0.72655 -0.69554 -0.69095 -0.65044 -0.63399 -0.58605 -0.56373 -0.55213 -0.54719 -0.52412 -0.51162 -0.48309 -0.46942 -0.44808 -0.43725 -0.42231 -0.41823 -0.40584 -0.40316 -0.38960 -0.38208 -0.37712 -0.36307 -0.35912 -0.33720 -0.32587 -0.31609 -0.30884 -0.28743 -0.26165 -0.25541 -0.24382 -0.23822 -0.22894 -0.19543 -0.16946 -0.08514 -0.06278 -0.05747 -0.05492 -0.01326 0.02642 0.05231 0.07286 0.08073 0.08499 0.10117 0.10198 0.11668 0.11947 0.12789 0.13179 0.13776 0.14189 0.14976 0.15511 0.16401 0.17204 0.17793 0.20175 0.20345 0.21726 0.22109 0.23270 0.24190 0.24487 0.25016 0.26175 0.26458 0.27013 0.27834 0.27940 0.28763 0.29552 0.29997 0.31687 0.32083 0.33043 0.33212 0.33947 0.34152 0.34493 0.35293 0.35517 0.36530 0.37725 0.38765 0.38907 0.39132 0.40132 0.40581 0.41629 0.42106 0.42967 0.44723 0.45467 0.47032 0.47661 0.48135 0.49214 0.51954 0.53649 0.55725 0.57014 0.57756 0.58985 0.59911 0.61364 0.61769 0.62371 0.63234 0.64376 0.65368 0.66065 0.68433 0.69076 0.71103 0.72222 0.73853 0.75901 0.77436 0.81570 0.83893 0.84447 0.87173 0.87722 0.89305 0.91322 0.93007 0.94465 0.96982 0.97931 1.00962 1.02045 1.03506 1.04127 1.06171 1.10787 1.12372 1.14825 1.18009 1.19651 1.21195 1.24451 1.28203 1.31100 1.34669 1.40558 1.43215 1.44616 1.47331 1.54906 22.29236 22.34751 22.42716 22.46651 22.51389 22.53923 22.57915 22.60551 22.64275 22.66608 22.67949 22.75999 31.40614 31.47183 31.50380 31.52278 31.55703 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.152859 -0.278799 -0.045112 -0.093798 -0.010376 -0.510084 0.437260 0.233681 0.051929 -0.443643 -0.364347 -0.237776 -0.343862 -0.215883 -0.225691 -0.238959 -0.362567 0.229862 0.286467 0.331904 0.238374 0.259853 0.245915 0.264920 0.231441 0.232535 0.233992 0.245622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C C C C C C C C -0.152859 0.053105 -0.045112 -0.093798 -0.010376 0.006245 0.437260 0.233681 0.051929 -0.205269 -0.104494 0.008139 -0.078942 0.015558 0.006844 -0.004967 -0.116944 0.00000 2.43406065e+00 7.90986510e-01 -1.83623739e-01 2.39132670e+02 2.53294344e+01 1.38340345e+02 -8.38800322e+00 -1.51298984e+00 1.12637590e+02 -15.5335 -9.1866 -0.0008 -0.0007 -0.0002 3.2397 16.8826 28.2228 40.0234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6638 28.1638 40.0054 89.0594 127.6169 177.0484 206.3126 225.1772 275.2667 333.6819 383.6923 403.4140 432.5951 445.5580 457.6161 519.6603 522.7168 537.8102 569.3374 607.4671 614.1815 616.5624 699.1835 711.6093 753.4490 769.8269 794.4696 816.2235 846.7520 859.6103 880.9024 904.6052 913.8415 936.0805 944.0504 983.0855 990.0686 1000.8909 1024.3514 1036.4719 1044.2520 1085.7410 1096.7891 1148.3113 1173.6225 1176.8371 1185.8271 1214.3012 1227.0772 1242.3136 1301.1558 1310.6450 1333.7879 1350.0585 1359.6260 1382.2671 1387.1173 1408.6207 1439.1809 1455.0126 1463.7864 1484.0898 1504.5825 1532.2369 1594.3011 1598.3937 1614.5089 2956.9353 3049.9384 3119.1079 3127.3660 3135.5154 3138.7698 3149.9875 3161.2409 3165.8981 3166.4881 3477.0055 4.5099 4.6283 5.7333 4.5933 6.4188 5.0969 4.5285 4.6617 5.5929 2.2718 3.5258 2.8215 4.1365 3.6494 2.9076 3.0339 3.2552 4.7027 5.0423 5.4232 5.8629 6.5549 3.8872 2.1135 1.9503 5.1598 4.2730 5.8631 4.5938 1.2477 1.4989 1.5375 1.4511 1.4928 1.9986 1.3889 6.1532 1.3277 2.3341 2.5472 5.1674 1.6448 4.1559 3.4583 1.0574 3.0456 1.1169 2.8384 1.2836 3.9158 3.3827 1.4954 1.8387 1.7344 1.3996 2.2843 2.4126 2.0118 1.9365 1.2436 2.2600 2.2257 6.0618 5.8248 6.2245 6.2276 6.0200 1.0658 1.0945 1.0877 1.0864 1.0923 1.0912 1.0961 1.0902 1.0952 1.1014 1.0787 0.0007 0.0022 0.0054 0.0215 0.0616 0.0941 0.1136 0.1393 0.2497 0.1490 0.3058 0.2705 0.4561 0.4269 0.3588 0.4827 0.5240 0.8014 0.9630 1.1791 1.3030 1.4681 1.1196 0.6306 0.6523 1.8016 1.5891 2.3014 1.9406 0.5432 0.6853 0.7413 0.7140 0.7707 1.0495 0.7909 3.5537 0.7837 1.4430 1.6123 3.3200 1.1424 2.9455 2.6868 0.8581 2.4851 0.9254 2.4659 1.1387 3.5607 3.3742 1.5135 1.9272 1.8625 1.5243 2.5715 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