Gaussian 09 GINC-KIMIK2123 CBGUSER 000030184 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.2027999999999 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,5,6,7,8,9,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:30SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s3;s4s7;s1s3s4;s2;s2;s7;s8;s12;s13s14;s5;s5;s6;s6;s3;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28599.inp" -scrdir="/scratch/" chk=000030184.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030184 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 6 9 5 10 11 7 9 20 8 9 6 16 17 18 19 8 12 13 21 22 23 24 25 26 14 27 15 28 15 29 30 1.817 1.7222 1.4598 1.4633 1.4634 1.3714 1.3672 1.0111 1.376 1.3142 1.5237 1.0978 1.0987 1.0933 1.0957 1.3922 1.3953 1.4051 1.0942 1.0962 1.0972 1.0957 1.0962 1.0958 1.3988 1.084 1.4004 1.0853 1.3968 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 5 5 10 7 7 9 8 2 2 2 6 6 16 1 1 1 5 5 18 3 3 8 4 4 7 1 1 3 2 2 2 21 21 22 2 2 2 24 24 25 7 7 14 8 8 15 12 12 15 13 13 14 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 11 11 9 20 20 9 6 16 17 16 17 17 5 18 19 18 19 19 8 12 12 7 13 13 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 101.4755 110.5537 110.5551 110.3562 107.7763 126.1685 126.0552 105.0478 109.8482 109.1638 110.8186 109.1238 110.3972 107.4335 110.3453 105.5488 109.2373 112.4153 110.4823 108.6557 104.3897 132.2849 123.3255 110.8279 130.0059 119.1662 120.5597 127.482 111.9582 111.9894 112.6047 110.2911 109.4846 104.6217 107.4536 110.6167 112.18 110.5865 108.3819 106.5152 108.3585 116.7414 121.8596 121.399 118.496 121.0461 120.4578 121.2534 119.3181 119.4285 121.0175 119.4337 119.5489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 9 9 20 20 7 7 20 20 9 9 8 8 2 2 2 16 16 16 17 17 17 3 3 12 12 3 3 8 8 4 4 7 7 7 7 27 27 8 8 28 28 12 12 29 29 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 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 9 9 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 3 4 6 16 17 6 16 17 21 22 23 21 22 23 24 25 26 24 25 26 8 12 8 12 1 4 1 4 7 13 1 3 1 18 19 1 18 19 1 18 19 4 13 4 13 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 179.9989 -58.3118 58.3527 150.0142 -29.9954 -58.4827 -178.0986 63.7715 179.013 59.397 -58.7329 73.6056 -50.2972 -170.3189 -163.7739 72.3234 -47.6983 -176.5918 62.2618 -58.8334 60.7884 -60.3579 178.5468 -0.0118 179.9815 -179.9913 0.002 -179.9935 0.0147 -0.0139 179.9943 0.0029 -179.996 179.9982 -0.0107 -179.9858 62.4841 -59.08 -60.3454 -177.8755 60.5604 57.5102 -60.0199 178.4161 0.0057 -179.9953 -179.9884 0.0106 -179.9954 0.0052 -0.0032 179.9974 179.9904 -0.0007 -0.0084 -179.9996 -0.0063 -179.9973 179.9931 0.0021 -0.0007 -179.9955 179.9905 -0.0043 0.0083 -179.9969 179.9992 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 7750 NPrTT= 38585 LenC2= 6710 LenP2D= 21604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.54D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00363 0.00544 0.00587 0.00895 0.00933 0.01204 0.01974 0.02052 0.02074 0.02088 0.02105 0.02117 0.02118 0.02131 0.02140 0.02260 0.02601 0.03085 0.05033 0.05524 0.05566 0.05748 0.07032 0.07179 0.07463 0.07503 0.08894 0.10835 0.12898 0.14519 0.15809 0.15948 0.15997 0.16000 0.16002 0.16010 0.16016 0.16030 0.16087 0.16280 0.16639 0.18226 0.19634 0.19997 0.21108 0.22015 0.22672 0.23981 0.24531 0.24675 0.25505 0.27118 0.28865 0.30260 0.33583 0.33988 0.34019 0.34094 0.34115 0.34169 0.34210 0.34371 0.34536 0.34938 0.35144 0.35173 0.35346 0.35381 0.35540 0.36886 0.37207 0.38522 0.39767 0.41743 0.44001 0.45391 0.45802 0.45871 0.46431 0.47288 0.49890 0.52488 0.63120 RFO step: Lambda=-1.11198843D-08. 1 2 0.00039891 0.00000009 0.00000008 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.59658 3.40965 2.79664 2.79344 2.78523 2.66027 2.64811 1.92443 2.67909 2.53394 2.91214 2.08859 2.10505 2.07926 2.08121 2.71667 2.66077 2.66851 2.08426 2.11432 2.08864 2.08938 2.11605 2.08721 2.67130 2.06927 2.66807 2.06785 2.69165 2.07020 2.07012 1.71401 1.97412 2.00284 1.96700 1.87116 2.21454 2.19748 1.83109 1.89718 1.90760 1.96175 1.91094 1.91053 1.87542 1.96090 1.84540 1.83635 1.94372 1.95190 1.91984 1.82737 2.31632 2.13950 1.92433 2.26675 2.09211 2.10421 2.20807 1.97083 1.92112 1.96486 1.91727 1.87418 1.89581 1.88883 1.91032 1.98327 1.91986 1.87836 1.88152 1.88747 2.03623 2.13477 2.11218 2.05844 2.10169 2.12306 2.12017 2.08107 2.08194 2.11992 2.08476 2.07851 -1.43551 0.68813 2.71993 3.09246 -0.06329 -1.49721 2.70113 0.62048 2.49595 0.41110 -1.66954 0.78810 -1.30215 2.87486 3.09580 1.00555 -1.10063 -2.99747 1.18552 -0.93328 0.99226 -1.10793 3.05645 0.00219 -3.14053 -3.14055 -0.00008 3.12703 -0.00220 -0.01342 3.14053 0.00030 -3.14037 -3.12719 0.00116 2.99063 0.92408 -1.23195 -1.20979 3.00684 0.85081 0.84185 -1.22471 2.90245 -0.00158 3.13920 3.14099 -0.00141 -3.13927 0.00252 0.00103 -3.14037 3.14155 -0.00144 0.00095 3.14114 -0.00026 -3.14151 3.14114 -0.00011 -0.00022 3.14064 -3.14039 0.00046 -0.00013 -3.14099 3.14111 0.00026 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00002 -0.00006 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00010 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00000 -0.00003 0.00006 0.00013 0.00012 0.00017 0.00024 0.00023 0.00023 0.00024 0.00022 0.00012 0.00013 0.00011 -0.00009 -0.00010 -0.00008 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00011 -0.00011 -0.00002 0.00001 0.00007 0.00010 -0.00002 -0.00001 0.00004 0.00001 0.00029 0.00024 0.00021 0.00024 0.00019 0.00016 0.00022 0.00018 0.00015 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00007 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00007 -0.00008 0.00002 0.00000 -0.00001 0.00001 0.00007 0.00000 -0.00006 0.00008 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00003 0.00005 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00022 0.00020 0.00012 0.00002 -0.00003 0.00003 -0.00004 -0.00001 -0.00008 -0.00015 -0.00012 -0.00003 -0.00008 -0.00011 0.00006 0.00001 -0.00001 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00014 -0.00013 -0.00058 -0.00058 0.00011 0.00016 0.00056 0.00060 0.00001 0.00010 -0.00006 -0.00011 0.00004 -0.00001 0.00009 0.00013 0.00009 0.00019 0.00013 0.00008 0.00018 0.00008 0.00000 0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00008 -0.00005 0.00001 0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00006 0.00003 -0.00006 -0.00004 0.00001 0.00000 -0.00004 0.00007 -0.00002 0.00004 0.00005 -0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 -0.00003 0.00003 0.00002 0.00004 -0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00014 0.00021 0.00011 0.00002 -0.00007 0.00009 0.00009 0.00011 0.00009 0.00009 0.00011 0.00021 0.00016 0.00012 0.00019 0.00014 0.00010 -0.00003 -0.00006 -0.00006 0.00000 -0.00003 -0.00002 -0.00015 -0.00014 -0.00070 -0.00069 0.00009 0.00016 0.00063 0.00070 -0.00001 0.00010 -0.00002 -0.00010 0.00032 0.00023 0.00030 0.00037 0.00028 0.00035 0.00035 0.00026 0.00033 0.00010 0.00001 0.00009 0.00000 -0.00004 0.00001 -0.00002 0.00002 -0.00010 -0.00006 0.00001 0.00005 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 3.59659 3.40964 2.79665 2.79342 2.78525 2.66028 2.64811 1.92443 2.67913 2.53392 2.91213 2.08859 2.10502 2.07926 2.08124 2.71666 2.66078 2.66852 2.08428 2.11432 2.08864 2.08938 2.11604 2.08722 2.67130 2.06927 2.66807 2.06784 2.69165 2.07020 2.07012 1.71397 1.97408 2.00283 1.96704 1.87115 2.21451 2.19752 1.83108 1.89724 1.90763 1.96169 1.91090 1.91055 1.87542 1.96087 1.84547 1.83633 1.94376 1.95195 1.91973 1.82738 2.31631 2.13950 1.92432 2.26675 2.09212 2.10415 2.20812 1.97084 1.92110 1.96489 1.91729 1.87421 1.89575 1.88883 1.91032 1.98325 1.91986 1.87840 1.88150 1.88747 2.03622 2.13478 2.11218 2.05843 2.10170 2.12305 2.12018 2.08105 2.08196 2.11992 2.08475 2.07852 -1.43537 0.68835 2.72004 3.09248 -0.06336 -1.49712 2.70122 0.62059 2.49604 0.41119 -1.66943 0.78831 -1.30199 2.87498 3.09598 1.00569 -1.10053 -2.99750 1.18546 -0.93334 0.99226 -1.10796 3.05643 0.00203 -3.14067 -3.14125 -0.00077 3.12712 -0.00204 -0.01280 3.14123 0.00030 -3.14027 -3.12721 0.00106 2.99096 0.92431 -1.23164 -1.20942 3.00711 0.85116 0.84220 -1.22444 2.90279 -0.00148 3.13921 3.14108 -0.00141 -3.13931 0.00252 0.00101 -3.14035 3.14145 -0.00150 0.00097 3.14119 -0.00023 -3.14148 3.14113 -0.00013 -0.00022 3.14063 -3.14043 0.00042 -0.00015 -3.14101 3.14110 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001653 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.247167e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 6 9 5 10 11 7 9 20 8 9 6 16 17 18 19 8 12 13 21 22 23 24 25 26 14 27 15 28 15 29 30 1.9032 1.8043 1.4799 1.4782 1.4739 1.4078 1.4013 1.0184 1.4177 1.3409 1.541 1.1052 1.1139 1.1003 1.1013 1.4376 1.408 1.4121 1.1029 1.1188 1.1053 1.1057 1.1198 1.1045 1.4136 1.095 1.4119 1.0943 1.4244 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 5 5 10 7 7 9 8 2 2 2 6 6 16 1 1 1 5 5 18 3 3 8 4 4 7 1 1 3 2 2 2 21 21 22 2 2 2 24 24 25 7 7 14 8 8 15 12 12 15 13 13 14 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 11 11 9 20 20 9 6 16 17 16 17 17 5 18 19 18 19 19 8 12 12 7 13 13 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 98.2054 113.1088 114.7543 112.7011 107.2098 126.8838 125.9064 104.9138 108.7005 109.2975 112.4002 109.4889 109.4656 107.4535 112.3515 105.7336 105.2152 111.3671 111.8357 109.9987 104.7004 132.7152 122.5844 110.2558 129.8752 119.869 120.5625 126.5132 112.92 110.0722 112.5779 109.8513 107.3824 108.6221 108.2219 109.4534 113.6329 109.9999 107.6221 107.8029 108.1438 116.6674 122.3133 121.0193 117.9399 120.4178 121.6423 121.4769 119.2365 119.2866 121.4624 119.4478 119.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 9 9 20 20 7 7 20 20 9 9 8 8 2 2 2 16 16 16 17 17 17 3 3 12 12 3 3 8 8 4 4 7 7 7 7 27 27 8 8 28 28 12 12 29 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 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 6 6 6 9 9 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 3 4 6 16 17 6 16 17 21 22 23 21 22 23 24 25 26 24 25 26 8 12 8 12 1 4 1 4 7 13 1 3 1 18 19 1 18 19 1 18 19 4 13 4 13 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -82.2486 39.4272 155.8403 177.1851 -3.6263 -85.784 154.7631 35.5512 143.0071 23.5543 -95.6577 45.1548 -74.6075 164.7174 177.3762 57.6139 -63.0612 -171.7427 67.9253 -53.4732 56.8524 -63.4796 175.1219 0.1253 -179.939 -179.9405 -0.0048 179.1659 -0.1261 -0.7691 179.9389 0.0173 -179.9301 -179.175 0.0665 171.3508 52.9458 -70.5854 -69.316 172.279 48.7478 48.2345 -70.1704 166.2984 -0.0905 179.863 179.9656 -0.0809 -179.8671 0.1441 0.0591 -179.9297 179.9976 -0.0827 0.0545 179.9742 -0.0151 -179.9953 179.9739 -0.0063 -0.0125 179.9453 -179.9311 0.0266 -0.0076 -179.9655 179.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.2027999999999 AuxInfo=1/0/N:10,11,14,15,12,13,5,6,7,8,9,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:30SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s3;s4s7;s1s3s4;s2;s2;s7;s8;s12;s13s14;s5;s5;s6;s6;s3;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061336 0.000000 2.688812 6.413131 0.000000 2.729052 5.341430 2.222624 0.000000 2.747414 1.459792 5.283461 4.557581 0.000000 1.817037 2.441908 3.988825 3.058766 1.523660 0.000000 3.855117 7.258394 1.371392 2.278969 6.283392 4.855262 0.000000 3.828961 6.658610 2.183516 1.375997 5.879371 4.371316 1.392157 0.000000 1.722235 5.181575 1.367202 1.314187 4.116429 2.740964 2.212424 2.135281 0.000000 4.523192 1.463251 6.488415 5.431610 2.402491 2.842971 7.214801 6.613518 5.359903 0.000000 5.148291 1.463392 7.657588 6.734547 2.402627 3.750072 8.597599 8.066243 6.467523 2.402571 0.000000 5.176392 8.619537 2.530273 3.608816 7.646835 6.228761 1.395263 2.453401 3.589965 8.499066 9.959287 0.000000 5.173054 7.608964 3.517872 2.520665 7.003413 5.486633 2.412306 1.405149 3.516842 7.471736 9.051439 2.844156 0.000000 6.212426 9.349423 3.716367 4.150667 8.517799 7.031304 2.379003 2.790825 4.521722 9.159488 10.749883 1.398768 2.434779 0.000000 6.213241 8.910364 4.094065 3.737497 8.243733 6.722978 2.751778 2.411056 4.495604 8.710521 10.350234 2.436190 1.400397 1.396814 0.000000 2.924931 2.094821 5.582305 4.883204 1.097791 2.150035 6.622277 6.229677 4.410034 3.352525 2.636956 7.996074 7.368506 8.888610 8.620280 0.000000 2.919137 2.116188 5.395671 5.086221 1.098716 2.166941 6.514531 6.320206 4.417594 2.697538 2.657142 7.818193 7.529576 8.802352 8.680062 1.770608 0.000000 2.358369 2.749468 3.948029 3.064707 2.187966 1.093283 4.692348 4.219544 2.847164 2.547677 4.111566 5.997355 5.265804 6.749513 6.444884 3.079496 2.537788 0.000000 2.411261 2.695098 4.263431 2.792001 2.165758 1.095716 4.909095 4.154474 2.905259 3.207965 4.052767 6.293908 5.100548 6.928699 6.430868 2.494164 3.077589 1.778271 0.000000 2.914966 6.798390 1.011132 3.188625 5.560932 4.444141 2.130682 3.168784 2.125775 6.900862 7.936233 2.914891 4.455949 4.257457 4.870572 5.825202 5.491841 4.429662 4.893411 0.000000 4.332933 2.130150 5.953583 4.699325 2.793830 2.623634 6.512965 5.803664 4.827036 1.094247 3.355474 7.765728 6.550259 8.314558 7.785649 3.757657 3.250706 2.084528 2.800865 6.485702 0.000000 4.517298 2.139110 6.409667 5.708913 2.621315 3.111239 7.228293 6.818621 5.433320 1.096187 2.791563 8.457636 7.770488 9.220083 8.920159 3.653884 2.453601 2.655937 3.773421 6.686888 1.788629 0.000000 5.605848 2.111508 7.534518 6.361063 3.354486 3.886746 8.194192 7.515776 6.395638 1.097195 2.564475 9.459884 8.266939 10.044162 9.515048 4.184864 3.644796 3.587485 4.103793 7.974358 1.734175 1.768316 0.000000 6.094088 2.114509 8.517307 7.418774 3.360979 4.551996 9.370201 8.734358 7.292602 2.668622 1.095665 10.727643 9.613797 11.432167 10.936716 3.626959 3.680141 4.798078 4.709072 8.860293 3.587520 3.202575 2.359239 0.000000 5.320933 2.134063 7.810935 7.165273 2.705187 4.114764 8.838119 8.455607 6.735319 2.688665 1.096154 10.161962 9.520473 11.041862 10.759527 3.050296 2.491316 4.356969 4.657216 7.967792 3.747599 2.631935 2.889305 1.777503 0.000000 5.256309 2.114257 7.878246 6.976022 2.654209 4.060262 8.861761 8.341380 6.671907 3.362577 1.095826 10.242740 9.354697 11.060727 10.669483 2.412542 3.001295 4.660387 4.257271 8.132462 4.205418 3.781264 3.591506 1.756114 1.777371 0.000000 5.569758 9.205474 2.891652 4.449874 8.140239 6.805974 2.172194 3.436276 4.161144 9.093223 10.485524 1.083981 3.928131 2.170593 3.423182 8.473783 8.185691 6.582034 7.000681 2.898308 8.434882 8.943111 10.086874 11.309128 10.595026 10.757486 0.000000 5.579757 7.488730 4.356629 2.852140 7.062948 5.584150 3.404421 2.173751 4.063751 7.348041 8.934273 3.929377 1.085271 3.417376 2.163266 7.420295 7.710297 5.382345 5.021367 5.340781 6.377090 7.781882 8.044264 9.394903 9.503210 9.239006 5.013358 0.000000 7.225679 10.413609 4.649427 5.236921 9.572332 8.094061 3.370746 3.877976 5.558655 10.187349 11.811050 2.151266 3.412697 1.087230 2.150698 9.947445 9.819007 7.785904 8.013376 5.058549 9.336073 10.211963 11.063766 12.495482 12.077464 12.131340 2.495991 4.305365 0.000000 7.225912 9.708877 5.178764 4.654146 9.137616 7.616285 3.838711 3.397809 5.520215 9.465306 11.161636 3.413740 2.153764 2.151783 1.086979 9.520125 9.623704 7.314808 7.242430 5.955230 8.491482 9.729052 10.203305 11.684903 11.617541 11.494669 4.313251 2.484708 2.467072 0.000000 1.6398820 0.2009081 0.1863335 -9.93825 -9.92518 -9.92115 -9.91992 -9.90814 -9.90675 -9.90633 -9.89896 -9.89623 -9.89457 -7.70056 -5.72388 -5.71769 -5.70941 -0.96580 -0.85523 -0.82206 -0.78437 -0.75530 -0.69280 -0.67394 -0.65037 -0.64388 -0.59206 -0.57863 -0.55257 -0.54044 -0.52281 -0.49347 -0.45816 -0.44564 -0.43980 -0.41926 -0.41146 -0.40836 -0.40123 -0.39213 -0.38764 -0.37518 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5.309998 1.473882 7.176786 5.579961 2.487805 3.709063 7.696031 6.787807 5.892452 2.457460 0.000000 5.322654 7.789245 2.579432 3.681142 6.810612 6.401523 1.408016 2.495877 3.653231 7.396079 8.999152 0.000000 5.305549 6.163142 3.595687 2.563393 5.680370 5.473157 2.466329 1.412115 3.575024 5.322086 7.399845 2.899387 0.000000 6.361172 8.239418 3.776660 4.216616 7.457927 7.153634 2.401527 2.817136 4.586518 7.602538 9.441256 1.413590 2.474159 0.000000 6.353780 7.532391 4.164684 3.788066 6.977095 6.764145 2.789597 2.419873 4.555876 6.696022 8.731925 2.475825 1.411880 1.424359 0.000000 3.134321 2.119620 5.269537 4.327468 1.105234 2.175500 6.117028 5.602512 4.097545 3.374129 2.526443 7.453439 6.610660 8.211610 7.848645 0.000000 2.947423 2.165059 4.187502 2.897645 1.113946 2.181690 4.724543 4.037483 3.035099 2.608431 3.079325 6.017653 4.923726 6.614580 6.153742 1.789121 0.000000 2.443078 2.668895 4.108353 2.508487 2.195679 1.100297 4.698804 3.891773 2.726939 2.905903 4.103882 6.084032 4.820018 6.684436 6.156834 3.096856 2.602590 0.000000 2.436270 2.817599 5.007981 4.007738 2.202327 1.101329 5.942314 5.412376 3.712583 3.796975 3.865610 7.345037 6.492069 8.146210 7.781791 2.470964 3.102524 1.803452 0.000000 3.005738 6.624795 1.018366 3.255362 5.317787 4.674926 2.177091 3.247279 2.162082 6.809859 7.774043 2.982229 4.546010 4.335973 4.958034 5.655142 4.807871 4.783425 5.396771 0.000000 4.311535 2.126205 5.236503 3.046334 2.622796 2.864589 5.325157 4.088423 3.971265 1.102943 3.408747 6.563539 4.439592 6.753776 5.842074 3.693297 2.638525 2.251451 3.599094 6.114274 0.000000 5.260956 2.169554 6.088742 4.088883 2.892552 3.898076 6.117065 4.937967 4.940983 1.118849 2.746786 7.256644 5.144603 7.366503 6.433915 3.696043 2.640434 3.697237 4.635864 6.929354 1.790427 0.000000 5.729354 2.125174 6.975269 4.828276 3.404375 3.997264 7.090227 5.837124 5.678927 1.105258 2.741633 8.305197 6.038619 8.416279 7.406643 4.220879 3.690328 3.610428 4.401852 7.816278 1.793493 1.801886 0.000000 6.197892 2.116660 8.047582 6.280450 3.424414 4.458941 8.485405 7.465313 6.726098 2.685589 1.105655 9.780350 7.946816 10.124278 9.301976 3.574811 4.029033 4.677225 4.513065 8.698031 3.707222 3.048274 2.501321 0.000000 5.706257 2.179313 7.284772 5.764607 2.878599 4.323302 7.717269 6.837662 6.107270 2.806961 1.119764 8.942734 7.376630 9.333690 8.634591 2.840049 3.099790 4.735804 4.665053 7.882771 3.795606 2.629643 3.211560 1.796097 0.000000 5.282164 2.122688 7.441148 6.087056 2.707470 3.799775 8.134199 7.366185 6.173981 3.409416 1.104505 9.469286 8.126402 10.045481 9.449653 2.320297 3.480406 4.421277 3.711293 7.918359 4.235662 3.779514 3.716342 1.785820 1.801133 0.000000 5.733012 8.585829 2.950322 4.539568 7.496049 7.043956 2.197702 3.496445 4.241987 8.313536 9.766296 1.095013 3.994371 2.189209 3.470360 8.032501 6.722371 6.832317 7.930919 2.979178 7.506414 8.184796 9.257858 10.602990 9.700904 10.153849 0.000000 5.692997 5.809665 4.432544 2.878683 5.591919 5.488387 3.462792 2.180862 4.112369 4.765501 7.013296 3.993638 1.094257 3.472332 2.193585 6.599477 4.905640 4.728943 6.481613 5.427374 3.902944 4.574852 5.341689 7.430371 7.007268 7.838353 5.088627 0.000000 7.384811 9.314684 4.716953 5.311442 8.531363 8.240189 3.400298 3.912361 5.633086 8.650674 10.494043 2.170499 3.455344 1.095500 2.180719 9.263503 7.664267 7.776186 9.227407 5.146173 7.812745 8.369491 9.447673 11.174940 10.346431 11.106137 2.512999 4.365134 0.000000 7.374883 8.201652 5.258456 4.713430 7.788219 7.644127 3.884790 3.416043 5.590423 7.222463 9.358806 3.455622 2.171223 2.178539 1.095460 8.696744 6.961282 6.973366 8.660769 6.050751 6.399490 6.894703 7.830361 9.846087 9.224199 10.151049 4.359428 2.524603 2.492846 0.000000 0.9791422 0.2705268 0.2204430 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= 177 177 177 177 177 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 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= 38585 LenC2= 6921 LenP2D= 22367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.03D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -989.269547863085 -989.272158804369 -0.002610941285 -989.508797904499 -0.236639100130 -989.514998644293 -0.006200739794 -989.570876596948 -0.055877952655 -989.573431468653 -0.002554871705 -989.573649096955 -0.000217628302 -989.573683583362 -0.000034486406 -989.573687779430 -0.000004196068 -989.573622652701 0.000065126728 -989.573622949587 -0.000000296886 -989.573622906023 0.000000043564 -989.573623065479 -0.000000159456 -989.573623071573 -0.000000006094 -989.573623071797 -0.000000000224 -989.573623071880 -0.000000000083 -989.573623071887 -0.000000000007 -989.573623072 17 9.867798854982e+02 -4.398541821724e+03 1.383801994446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25940980e-01 8.16896343e-01 9.38051664e-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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020518944 0.044490663 -0.008050889 0.002435239 -0.008254506 -0.002383802 -0.002907819 0.034020719 0.011815659 0.021677492 -0.027506138 -0.014609975 -0.007616085 -0.000469411 -0.008844515 0.003736255 -0.018202384 0.000786640 -0.022959749 0.015801748 0.009191719 -0.015255266 -0.036294141 -0.007736932 0.001882295 -0.003312816 0.000017676 0.003295301 -0.017308817 0.000000479 0.003671474 -0.004352330 -0.009487263 -0.003357767 0.005399877 0.002118473 0.000473340 -0.007854025 -0.002530964 -0.011238104 0.011854338 0.007222802 0.003792519 -0.014422349 -0.006341324 0.001756175 0.002274954 -0.005061039 0.000945945 0.011309522 0.010630364 0.000878571 -0.003929126 0.003271872 -0.000635978 -0.002369949 -0.002188205 0.001433565 0.005901654 0.003030798 -0.006220975 0.000045094 -0.000173999 -0.001089069 0.008682502 0.012113334 0.005807491 -0.001918804 -0.000750186 0.002137077 -0.005189151 0.001592259 0.005729625 0.009656357 0.010154238 -0.000448525 0.003768999 -0.005098242 -0.003206567 0.006369879 0.002978657 0.003728108 -0.004701642 -0.002610214 -0.005443496 0.000866895 0.001773585 -0.003520015 -0.004357614 -0.000831004 0.044490663 0.010810203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.596384287154 -989.596391598810 -0.000007311656 -989.596391545042 0.000000053768 -989.596391637396 -0.000000092354 -989.596391646396 -0.000000009000 -989.596391647919 -0.000000001523 -989.596391648022 -0.000000000103 -989.596391648022 0.000000000000 -989.596391648 8 9.855698403877e+02 -4.413924020455e+03 1.392427575413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -88.100753 -14.057937 -13.991811 -13.986841 -9.990659 -9.948216 -9.930468 -9.925192 -9.919872 -9.913197 -9.908701 -9.905921 -9.903923 -9.902240 -9.900765 -7.702090 -5.725474 -5.719924 -5.711501 -0.941228 -0.831740 -0.811449 -0.772261 -0.734895 -0.679344 -0.673096 -0.641980 -0.630516 -0.581009 -0.572291 -0.546051 -0.535638 -0.514598 -0.489229 -0.456298 -0.433268 -0.420479 -0.410097 -0.400359 -0.398573 -0.393935 -0.390050 -0.378800 -0.363436 -0.340391 -0.336550 -0.327123 -0.323607 -0.317016 -0.314646 -0.309162 -0.300711 -0.290311 -0.274762 -0.238498 -0.226879 -0.204888 -0.187678 -0.156341 -0.047915 -0.017931 -0.007419 0.008964 0.023126 0.057544 0.082554 0.098335 0.110741 0.111852 0.112883 0.119421 0.130337 0.133799 0.137709 0.139551 0.145398 0.156468 0.166472 0.175894 0.179181 0.186572 0.190751 0.195262 0.203656 0.212358 0.216536 0.218154 0.232446 0.249900 0.257062 0.259458 0.263755 0.273338 0.280929 0.301423 0.310173 0.314028 0.321747 0.330462 0.335172 0.346067 0.354747 0.355927 0.359378 0.370010 0.372330 0.376679 0.384212 0.393508 0.401099 0.403667 0.406054 0.416564 0.421026 0.428474 0.432653 0.443542 0.452760 0.470744 0.487366 0.503141 0.515989 0.563494 0.585691 0.593798 0.609866 0.612185 0.621722 0.634623 0.644408 0.648323 0.657523 0.681573 0.701909 0.737784 0.760039 0.788150 0.818295 0.841276 0.855456 0.872378 0.895244 0.916466 0.924917 0.937224 0.957861 0.959674 0.978702 0.991589 0.999445 1.021543 1.054710 1.087695 1.099676 1.110877 1.120280 1.138880 1.146074 1.150134 1.191404 1.203483 1.246003 1.269244 1.273006 1.372027 1.433296 1.451446 1.463913 1.533387 5.123396 5.139196 5.223738 7.487752 22.318537 22.458671 22.498669 22.542692 22.555328 22.574791 22.598191 22.636965 22.639526 22.669233 22.771512 31.482488 31.518569 31.577509 191.752106 121.096001 22.044625 22.046417 22.050368 15.955703 15.954169 15.953397 15.956695 15.958688 15.955632 15.958193 15.956699 15.955053 15.956603 15.957771 18.392402 17.452110 17.460736 17.472645 1.798048 1.749200 2.080066 1.583863 1.814545 1.630292 1.661224 1.853796 1.428775 1.534660 1.562398 1.596361 1.859923 1.424635 1.322491 1.572633 1.170312 1.153552 1.374345 1.158970 1.382585 1.118611 1.277688 1.301949 1.468638 1.120623 1.141044 1.436267 1.409424 1.182290 1.374437 1.101273 1.283902 1.764729 1.426881 1.472619 1.912394 1.402418 1.663427 1.679725 1.569010 1.588829 1.974816 1.892848 2.564833 1.413869 1.076428 1.308617 1.338421 1.320579 1.778489 1.173091 1.225444 1.383358 1.207896 1.187182 1.239740 1.197716 1.445476 1.209759 1.251134 1.392940 1.518078 1.299598 1.375081 1.181208 1.174015 1.585417 1.309505 1.285889 1.408557 1.388908 1.408795 1.282156 1.476238 1.362905 1.327627 1.708539 1.494349 1.466669 1.583245 1.328462 1.898056 1.990586 1.744447 1.793259 2.245401 1.982860 1.869308 2.080533 1.697724 1.982086 1.830431 2.093569 2.070786 1.976215 2.463598 2.042595 2.194701 2.606134 1.579038 2.604315 2.652928 2.027248 2.044783 2.089942 2.478597 2.262070 2.859823 2.309994 2.212068 2.631905 2.127027 2.277558 2.923068 2.353194 2.403896 2.453179 3.026511 2.498875 2.691903 2.828712 2.696908 2.951869 2.923908 2.870662 2.903126 2.826565 2.914807 2.850757 2.859569 2.891854 2.830797 2.702491 2.639166 2.699836 2.616389 2.694551 2.627943 2.671292 2.582506 2.744773 2.603085 2.739269 2.647424 3.040066 3.829556 3.173042 3.564313 4.213395 13.850743 13.875003 13.882825 29.805827 57.407699 57.402881 57.398755 57.407039 57.397512 57.405347 57.396044 57.389690 57.389027 57.396147 57.381469 80.072108 80.072525 80.069192 495.320925 9.855698403877D+02 PT3034.900S Mon May 1 21:32:43 2017 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 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.293514 -0.047148 -0.372128 0.025087 -0.325421 -0.707964 0.265966 0.020224 -0.300339 -0.658617 -0.633955 -0.378390 -0.347439 -0.216867 -0.232313 0.239893 0.187087 0.292249 0.311654 0.316672 0.248795 0.195336 0.225276 0.233015 0.191817 0.230490 0.235864 0.248228 0.229078 0.230335 0.00000 -9.94822 -9.93047 -9.92519 -9.91987 -9.91320 -9.90870 -9.90592 -9.90392 -9.90224 -9.90076 -7.70209 -5.72547 -5.71992 -5.71150 -0.94123 -0.83174 -0.81145 -0.77226 -0.73489 -0.67934 -0.67310 -0.64198 -0.63052 -0.58101 -0.57229 -0.54605 -0.53564 -0.51460 -0.48923 -0.45630 -0.43327 -0.42048 -0.41010 -0.40036 -0.39857 -0.39394 -0.39005 -0.37880 -0.36344 -0.34039 -0.33655 -0.32712 -0.32361 -0.31702 -0.31465 -0.30916 -0.30071 -0.29031 -0.27476 -0.23850 -0.22688 -0.20489 -0.18768 -0.15634 -0.04792 -0.01793 -0.00742 0.00896 0.02313 0.05754 0.08255 0.09834 0.11074 0.11185 0.11288 0.11942 0.13034 0.13380 0.13771 0.13955 0.14540 0.15647 0.16647 0.17589 0.17918 0.18657 0.19075 0.19526 0.20366 0.21236 0.21654 0.21815 0.23245 0.24990 0.25706 0.25946 0.26375 0.27334 0.28093 0.30142 0.31017 0.31403 0.32175 0.33046 0.33517 0.34607 0.35475 0.35593 0.35938 0.37001 0.37233 0.37668 0.38421 0.39351 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74104 1.22735 0.97797 1.00716 1.08191 0.83277 1.78998 1.79772 1.80785 0.21187 0.21109 0.20957 0.59571 0.68957 0.81801 0.33307 0.59181 0.85918 1.15935 0.83104 0.82871 0.71081 0.92643 0.89850 1.19534 0.07673 0.05763 0.40740 1.15913 0.83112 0.82583 0.73893 0.97845 1.00678 1.13765 0.11711 0.20461 0.41516 1.15976 0.83029 0.87942 0.77636 1.02720 0.98148 0.91290 0.18730 0.03724 0.25891 1.17436 0.81424 0.73534 0.60484 0.89492 0.84446 0.88410 0.13551 0.09387 0.11822 1.17444 0.81405 0.73045 0.77746 0.83923 0.85810 0.91425 0.16942 0.19915 0.16282 1.17433 0.81400 0.76107 0.29535 0.92443 0.83748 0.83362 -0.09044 -0.00206 0.17224 1.17434 0.81396 0.76292 0.38520 0.83336 0.93011 0.83443 0.03236 0.01896 0.18664 1.17440 0.81418 0.77152 0.47955 0.82998 0.87629 0.84467 0.04173 0.15721 0.20406 1.17429 0.81435 0.73398 0.69476 0.91802 0.82914 0.92836 0.19447 0.12417 0.21507 1.17431 0.81437 0.73503 0.68361 0.83046 0.94629 0.89416 0.12035 0.23461 0.18615 1.17433 0.81417 0.74600 0.53263 0.89216 0.92694 0.81117 0.08408 0.14979 0.22704 1.17437 0.81409 0.75149 0.54996 0.91325 0.91912 0.78453 0.06221 0.16184 0.21302 1.17441 0.81418 0.75439 0.52416 0.92245 0.89172 0.78696 0.14523 -0.02616 0.22847 1.17441 0.81418 0.75337 0.52258 0.89719 0.91676 0.79164 0.01728 0.10109 0.24021 0.51549 0.26987 0.51070 0.25261 0.50516 0.19504 0.50946 0.22897 0.48848 0.19601 0.51206 0.23565 0.50898 0.29862 0.51367 0.26531 0.51305 0.26265 0.50925 0.29978 0.51406 0.26080 0.51430 0.25269 0.51313 0.24357 0.51579 0.26026 0.51579 0.25973 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 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.216366 -0.091933 -0.414784 -0.050857 -0.299863 -0.639367 0.279957 0.027710 -0.193590 -0.626631 -0.619347 -0.358320 -0.343872 -0.215814 -0.228703 0.214638 0.236684 0.299796 0.261570 0.315508 0.252283 0.192397 0.221023 0.224306 0.190966 0.225134 0.233009 0.243304 0.223950 0.224478 0.00000 -1.72791541e-01 6.02265968e-01 3.42657272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4392 1.5308 0.8709 1.8152 -84.8274 -88.3680 -101.5034 -4.1906 1.5317 -3.1349 6.7388 3.1983 -9.9371 -4.1906 1.5317 -3.1349 -117.5254 -56.4830 24.7810 -58.1787 -3.2113 33.2536 -33.0875 -21.7052 11.7501 5.0447 -4791.0167 -1054.4625 -549.0284 -53.5123 148.1745 -116.3504 221.8126 164.9866 253.0008 -949.0669 -965.5820 -285.6544 27.8478 48.2221 -9.8159 0 -989.5963916 8.885E-9 9.874E-6 5.0101587,2.3778489,-7.3880076,-3.1156368,1.1388006,-2.3307097 C01 [X(C11H15N3S1)] -0.1727915 0.602266 0.3426573 @ -0.000016647 0.000008098 0.000003816 0.000005655 -0.000021491 -0.000002341 0.000013873 0.000015990 0.000010395 0.000016739 0.000009928 -0.000012561 -0.000024951 0.000012345 0.000002308 -0.000004748 0.000004773 0.000025125 0.000017424 -0.000010308 0.000002560 -0.000033210 0.000004429 -0.000005779 0.000016005 -0.000018974 0.000008474 0.000001170 0.000015240 0.000015527 0.000011281 0.000005728 0.000013142 -0.000009056 0.000003663 0.000011179 0.000008524 -0.000006657 -0.000000192 0.000002852 -0.000002139 0.000000891 -0.000002792 0.000000263 0.000005081 -0.000006539 0.000001093 -0.000001994 0.000012421 -0.000006159 -0.000006075 0.000011248 -0.000004380 -0.000004066 -0.000003078 -0.000004520 -0.000020605 -0.000013450 -0.000006871 -0.000018109 -0.000004079 -0.000001708 -0.000013275 0.000003261 0.000000232 -0.000000175 -0.000002456 -0.000003894 -0.000002921 -0.000001164 0.000005344 -0.000005012 -0.000002474 0.000003476 -0.000008101 0.000003098 0.000000825 -0.000005834 -0.000000863 -0.000002670 0.000000781 -0.000000641 -0.000000598 0.000003446 -0.000000769 0.000000855 0.000001554 0.000003363 -0.000001912 0.000002759 206.2027999999999 AuxInfo=1/0/N:10,11,14,15,12,13,5,6,7,8,9,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:30SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s3;s4s7;s1s3s4;s2;s2;s7;s8;s12;s13s14;s5;s5;s6;s6;s3;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000030184 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.2027999999999 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,5,6,7,8,9,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:30SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s3;s4s7;s1s3s4;s2;s2;s7;s8;s12;s13s14;s5;s5;s6;s6;s3;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18120.inp" -scrdir="/scratch/" chk=000030184-Freq.chk nprocshared=8 mem=31GB #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 000030184 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000311 0.000053 0.114093 0.031549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.949025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.3302168527 188 432 188 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 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 0 206.2027999999999 AuxInfo=1/0/N:10,11,14,15,12,13,5,6,7,8,9,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:30SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s3;s4s7;s1s3s4;s2;s2;s7;s8;s12;s13s14;s5;s5;s6;s6;s3;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176850 0.000000 2.791151 5.961830 0.000000 2.816501 4.237120 2.285887 0.000000 2.868413 1.479921 4.763016 3.442804 0.000000 1.903227 2.455073 4.161807 2.986049 1.541037 0.000000 3.985211 6.453573 1.407754 2.342615 5.451354 4.993655 0.000000 3.959476 5.502328 2.252908 1.417715 4.753511 4.398174 1.437600 0.000000 1.804310 4.620233 1.401321 1.340901 3.475456 2.803218 2.261152 2.187795 0.000000 4.802966 1.478222 5.986751 3.916214 2.468303 3.195505 6.155401 4.973569 4.705020 0.000000 5.309998 1.473882 7.176786 5.579960 2.487805 3.709063 7.696031 6.787807 5.892452 2.457459 0.000000 5.322654 7.789245 2.579432 3.681143 6.810613 6.401523 1.408017 2.495877 3.653231 7.396079 8.999152 0.000000 5.305550 6.163141 3.595687 2.563394 5.680371 5.473157 2.466329 1.412115 3.575024 5.322086 7.399845 2.899387 0.000000 6.361172 8.239418 3.776660 4.216616 7.457927 7.153634 2.401527 2.817135 4.586518 7.602538 9.441257 1.413591 2.474159 0.000000 6.353780 7.532391 4.164684 3.788066 6.977096 6.764146 2.789597 2.419873 4.555876 6.696023 8.731925 2.475825 1.411880 1.424358 0.000000 3.134321 2.119621 5.269537 4.327467 1.105234 2.175500 6.117027 5.602512 4.097544 3.374129 2.526443 7.453439 6.610660 8.211610 7.848646 0.000000 2.947423 2.165060 4.187501 2.897644 1.113947 2.181690 4.724543 4.037483 3.035098 2.608431 3.079326 6.017652 4.923726 6.614579 6.153742 1.789121 0.000000 2.443078 2.668894 4.108353 2.508488 2.195679 1.100297 4.698805 3.891774 2.726940 2.905904 4.103882 6.084033 4.820019 6.684436 6.156835 3.096856 2.602590 0.000000 2.436271 2.817599 5.007981 4.007738 2.202327 1.101329 5.942315 5.412377 3.712583 3.796975 3.865610 7.345038 6.492070 8.146211 7.781791 2.470964 3.102524 1.803452 0.000000 3.005738 6.624795 1.018366 3.255362 5.317788 4.674926 2.177091 3.247279 2.162082 6.809859 7.774044 2.982229 4.546009 4.335973 4.958034 5.655142 4.807871 4.783425 5.396772 0.000000 4.311535 2.126204 5.236502 3.046334 2.622796 2.864589 5.325156 4.088423 3.971265 1.102944 3.408747 6.563539 4.439592 6.753776 5.842074 3.693297 2.638525 2.251451 3.599094 6.114274 0.000000 5.260956 2.169554 6.088742 4.088883 2.892552 3.898076 6.117065 4.937968 4.940983 1.118848 2.746786 7.256645 5.144604 7.366504 6.433915 3.696043 2.640435 3.697237 4.635863 6.929354 1.790428 0.000000 5.729355 2.125174 6.975269 4.828276 3.404375 3.997264 7.090227 5.837125 5.678927 1.105259 2.741632 8.305197 6.038619 8.416279 7.406644 4.220880 3.690329 3.610428 4.401853 7.816278 1.793494 1.801886 0.000000 6.197891 2.116659 8.047582 6.280449 3.424414 4.458941 8.485404 7.465313 6.726098 2.685588 1.105654 9.780350 7.946816 10.124278 9.301976 3.574811 4.029033 4.677224 4.513065 8.698030 3.707222 3.048274 2.501321 0.000000 5.706257 2.179314 7.284772 5.764606 2.878599 4.323302 7.717269 6.837663 6.107269 2.806961 1.119765 8.942734 7.376630 9.333690 8.634592 2.840049 3.099791 4.735804 4.665053 7.882771 3.795606 2.629643 3.211560 1.796097 0.000000 5.282164 2.122689 7.441148 6.087055 2.707470 3.799775 8.134199 7.366185 6.173980 3.409415 1.104505 9.469286 8.126402 10.045480 9.449653 2.320298 3.480406 4.421277 3.711293 7.918359 4.235662 3.779513 3.716342 1.785820 1.801132 0.000000 5.733012 8.585830 2.950323 4.539568 7.496050 7.043957 2.197703 3.496445 4.241988 8.313537 9.766297 1.095013 3.994371 2.189210 3.470359 8.032501 6.722371 6.832318 7.930920 2.979179 7.506415 8.184796 9.257859 10.602990 9.700904 10.153850 0.000000 5.692997 5.809665 4.432544 2.878684 5.591919 5.488388 3.462792 2.180862 4.112369 4.765501 7.013296 3.993639 1.094257 3.472332 2.193586 6.599477 4.905640 4.728943 6.481614 5.427374 3.902944 4.574853 5.341689 7.430371 7.007268 7.838353 5.088627 0.000000 7.384812 9.314683 4.716953 5.311443 8.531364 8.240189 3.400298 3.912360 5.633086 8.650674 10.494044 2.170499 3.455343 1.095500 2.180718 9.263503 7.664266 7.776186 9.227407 5.146173 7.812745 8.369491 9.447673 11.174939 10.346431 11.106136 2.513000 4.365134 0.000000 7.374882 8.201651 5.258455 4.713429 7.788219 7.644127 3.884789 3.416042 5.590422 7.222463 9.358806 3.455621 2.171222 2.178538 1.095460 8.696743 6.961281 6.973366 8.660769 6.050750 6.399490 6.894703 7.830361 9.846087 9.224199 10.151048 4.359427 2.524603 2.492845 0.000000 C11H15N3S 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 0 206.2027999999999 AuxInfo=1/0/N:10,11,14,15,12,13,5,6,7,8,9,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:30SNNN2CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s3;s4s7;s1s3s4;s2;s2;s7;s8;s12;s13s14;s5;s5;s6;s6;s3;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9791423 0.2705267 0.2204430 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= 38585 LenC2= 6921 LenP2D= 22367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.03D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -989.299220811983 -988.747297505280 0.551923306703 -989.436625363130 -0.689327857849 -989.574434798979 -0.137809435849 -989.591861100613 -0.017426301634 -989.596187828089 -0.004326727476 -989.596271429396 -0.000083601307 -989.596336283087 -0.000064853691 -989.596338879427 -0.000002596340 -989.596365079937 -0.000026200510 -989.596364799811 0.000000280126 -989.596365291963 -0.000000492152 -989.596365407777 -0.000000115814 -989.596365436846 -0.000000029069 -989.596365438043 -0.000000001197 -989.596365438086 -0.000000000043 -989.596365438087 -0.000000000001 -989.596365438 17 9.855700204298e+02 -4.413924474661e+03 1.392427871940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 17766 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208734. 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= 17766 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= 8.18D-15 1.08D-09 XBig12= 4.01D+02 1.18D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 9.44D+01 1.70D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 6.91D-01 8.55D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 3.67D-04 1.80D-03. 56 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 4.19D-08 2.23D-05. 10 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 3.37D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 6.32D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.825 18.854 167.530 -12.074 9.199 88.583 377.169 42.351 344.391 -37.621 34.221 146.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1071.800S Mon May 1 21:35:03 2017 -88.10075 -14.05794 -13.99180 -13.98682 -9.99066 -9.94822 -9.93046 -9.92519 -9.91987 -9.91319 -9.90868 -9.90591 -9.90392 -9.90224 -9.90077 -7.70209 -5.72547 -5.71993 -5.71150 -0.94123 -0.83173 -0.81145 -0.77226 -0.73489 -0.67934 -0.67309 -0.64198 -0.63051 -0.58101 -0.57229 -0.54605 -0.53564 -0.51459 -0.48923 -0.45630 -0.43327 -0.42047 -0.41009 -0.40036 -0.39857 -0.39393 -0.39005 -0.37880 -0.36343 -0.34039 -0.33654 -0.32712 -0.32360 -0.31702 -0.31465 -0.30916 -0.30071 -0.29031 -0.27476 -0.23850 -0.22687 -0.20489 -0.18768 -0.15633 -0.04792 -0.01792 -0.00741 0.00896 0.02313 0.05754 0.08257 0.09834 0.11076 0.11186 0.11288 0.11942 0.13034 0.13381 0.13771 0.13955 0.14540 0.15648 0.16648 0.17592 0.17919 0.18657 0.19077 0.19525 0.20366 0.21237 0.21654 0.21815 0.23245 0.24988 0.25706 0.25948 0.26377 0.27342 0.28094 0.30141 0.31019 0.31402 0.32174 0.33045 0.33519 0.34606 0.35475 0.35591 0.35937 0.37001 0.37233 0.37667 0.38421 0.39353 0.40112 0.40369 0.40605 0.41656 0.42103 0.42845 0.43265 0.44355 0.45276 0.47075 0.48734 0.50315 0.51601 0.56348 0.58570 0.59382 0.60985 0.61214 0.62172 0.63461 0.64436 0.64833 0.65754 0.68159 0.70191 0.73778 0.76006 0.78817 0.81829 0.84128 0.85547 0.87239 0.89528 0.91647 0.92491 0.93724 0.95787 0.95969 0.97869 0.99160 0.99945 1.02162 1.05474 1.08768 1.09969 1.11090 1.12028 1.13891 1.14607 1.15012 1.19141 1.20348 1.24602 1.26921 1.27299 1.37203 1.43325 1.45144 1.46393 1.53341 5.12339 5.13922 5.22373 7.48775 22.31854 22.45867 22.49867 22.54269 22.55533 22.57480 22.59820 22.63696 22.63953 22.66924 22.77151 31.48249 31.51859 31.57752 191.75210 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 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.216362 -0.091961 -0.414738 -0.050851 -0.299988 -0.639343 0.279875 0.027783 -0.193583 -0.626741 -0.619004 -0.358287 -0.343944 -0.215838 -0.228609 0.214656 0.236691 0.299795 0.261549 0.315511 0.252300 0.192436 0.221054 0.224222 0.190882 0.225062 0.233025 0.243306 0.223965 0.224412 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 S N N N C C C C C C C C C C C 0.216362 -0.091961 -0.099227 -0.050851 0.151360 -0.077999 0.279875 0.027783 -0.193583 0.039049 0.021162 -0.125262 -0.100638 0.008127 -0.004197 0.00000 -1.83232499e-01 3.77347150e-01 5.77651139e-01 2.29825195e+02 1.88542770e+01 1.67530006e+02 -1.20736382e+01 9.19872676e+00 8.85832262e+01 -15.4829 -5.4936 0.0003 0.0019 0.0023 3.4695 22.1936 28.4598 30.8902 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 22.0456 27.6850 30.6898 81.4090 108.0931 131.0562 169.9217 203.8595 227.5166 243.9694 246.9066 298.2212 310.0168 336.4880 382.0935 407.1161 426.2677 429.4104 491.3732 565.6930 578.2440 582.2953 612.7686 650.4070 657.6762 741.6412 750.1146 764.8294 794.3623 813.3539 854.0407 876.5559 931.1167 931.4962 972.7543 1005.7165 1008.1042 1025.4667 1046.0226 1060.3637 1089.5251 1106.6339 1123.8704 1144.8949 1152.5792 1162.7156 1207.4063 1230.9281 1259.6553 1269.5866 1274.9188 1277.5544 1311.1911 1338.4187 1359.6030 1411.8899 1413.2241 1421.8325 1427.0719 1443.6378 1458.6942 1460.2613 1469.8171 1472.5633 1477.3140 1479.6271 1489.7314 1595.2407 1631.0009 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