Gaussian 09 GINC-KIMIK2064 CBGUSER 000152167 EM64L-G09RevD.01 2-Sep-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 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,15,14,12,17,11,10,13,7,9,8,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s2;s4;s3s5s7;s3s4;s7;s9;s3;s6s10;s11;s12s14;s10;s5s13;s11;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9541.inp" -scrdir="/scratch/" chk=000152167.chk nprocshared=4 mem=3GB #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 000152167 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 2 3 3 3 4 4 5 5 6 7 7 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 18 18 18 6 6 8 9 12 7 9 8 17 13 8 10 11 13 16 14 18 15 19 17 15 20 21 22 23 24 25 26 27 28 1.2543 1.2545 1.3741 1.3944 1.3904 1.3718 1.32 1.3462 1.3544 1.4208 1.3882 1.4009 1.4408 1.394 1.4944 1.3546 1.5068 1.3408 1.0831 1.3902 1.453 1.0861 1.0832 1.0974 1.0948 1.0949 1.0878 1.0951 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 8 1 1 2 4 4 8 3 3 5 3 3 4 7 7 13 9 9 14 3 3 15 6 6 10 11 11 15 12 12 14 10 10 10 22 22 23 5 5 13 11 11 11 26 26 27 3 3 3 4 5 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 16 16 16 17 17 17 18 18 18 18 18 18 9 12 12 9 17 2 13 13 8 10 10 5 7 7 4 11 11 13 16 16 14 18 18 15 19 19 10 17 17 15 20 20 14 21 21 22 23 24 23 24 24 13 25 25 26 27 28 27 28 28 106.7274 129.7293 123.5433 105.6438 112.6157 122.0922 118.9519 118.9559 110.8326 131.2056 117.9618 127.4063 105.4349 127.1588 111.3613 117.955 130.6837 117.35 121.7225 120.9272 117.619 122.6531 119.7278 118.9219 118.2947 122.7834 121.4741 119.6398 118.8861 122.7579 121.1366 116.1055 119.2029 121.8279 118.9692 109.8572 112.0468 112.0359 105.0518 105.0461 112.3043 126.0276 112.2868 121.6856 112.4601 110.1361 110.1424 107.7899 107.7865 108.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 12 12 8 8 9 9 9 9 7 7 17 17 8 8 1 1 2 2 4 4 10 10 4 4 8 8 3 3 4 4 7 7 16 16 7 7 7 13 13 13 9 9 18 18 9 9 9 14 14 14 3 3 19 19 6 6 10 10 11 11 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 7 7 9 9 8 8 17 17 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 15 15 15 15 5 7 5 7 4 11 4 11 15 19 15 19 8 10 3 11 3 7 13 25 10 17 10 17 3 5 3 5 13 16 13 16 14 18 14 18 6 17 6 17 22 23 24 22 23 24 15 20 15 20 26 27 28 26 27 28 14 21 14 21 5 25 5 25 12 21 12 21 -179.9783 -0.0181 0.0266 179.9868 0.0068 -179.9985 -179.9977 -0.003 -179.9958 -0.0086 0.0098 179.9971 -0.0197 179.9882 0.0077 -179.9861 179.9743 0.0224 -0.0122 179.9968 -179.9849 -0.0044 0.0001 179.9806 0.0238 179.9841 -179.9829 -0.0226 -179.998 0.1832 0.0103 -179.8085 -0.0021 179.884 179.9914 -0.1226 179.9789 -0.0018 -0.2008 179.8186 -0.0392 116.3298 -116.3944 -179.8516 -63.4826 63.7932 0.0005 179.9536 -179.889 0.0641 -179.9042 59.8504 -59.6588 -0.0205 -120.266 120.2249 -0.011 -179.9999 -179.9977 0.0134 -179.9781 0.0122 0.003 179.9932 0.0062 179.9955 -179.949 0.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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= 8256 NPrTT= 43186 LenC2= 7382 LenP2D= 24777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00676 0.00840 0.01416 0.01486 0.01569 0.01750 0.01816 0.01962 0.01967 0.01974 0.02014 0.02139 0.02146 0.02163 0.02199 0.02243 0.02262 0.02302 0.02380 0.02513 0.05764 0.07096 0.07305 0.07381 0.09707 0.13865 0.15484 0.15999 0.16000 0.16000 0.16000 0.16012 0.16018 0.16029 0.16062 0.21704 0.22230 0.23289 0.24030 0.24641 0.24927 0.25000 0.25000 0.25000 0.25004 0.25262 0.25934 0.31700 0.32518 0.33686 0.34140 0.34201 0.34235 0.34258 0.34267 0.35032 0.35212 0.35407 0.35620 0.35674 0.37992 0.38782 0.40755 0.41267 0.42389 0.43090 0.45323 0.45970 0.46778 0.49794 0.51526 0.52956 0.54286 0.54772 0.58450 0.61232 0.77224 0.81416 RFO step: Lambda=-1.79966867D-07. 1 2 0.00014744 0.00000002 0.00000197 0.00000197 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 A49 A50 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 2.44520 2.44309 2.64731 2.71996 2.62202 2.64444 2.57188 2.55666 2.56138 2.80070 2.71386 2.69293 2.71402 2.69565 2.84971 2.64063 2.85142 2.61489 2.06308 2.71360 2.72301 2.06958 2.06460 2.08050 2.08593 2.08596 2.06297 2.08352 2.08849 2.08849 1.85328 2.27638 2.15352 1.82668 1.98230 2.14809 2.05861 2.07648 1.94674 2.25658 2.07987 2.21593 1.84074 2.22651 1.95734 2.06669 2.25916 1.97649 2.07542 2.23128 2.05088 2.06774 2.16457 2.05915 2.03232 2.19171 2.12030 2.01637 2.14652 2.13264 2.07666 2.07388 2.10349 2.07922 2.10047 1.90294 1.94267 1.94261 1.91808 1.91796 1.83898 2.15468 2.05311 2.07539 1.94202 1.93231 1.93231 1.90052 1.90054 1.85364 3.14156 0.00000 -0.00003 3.14159 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00000 0.00000 3.14159 -0.00002 -3.14158 0.00002 -3.14158 -3.14158 -0.00002 0.00001 -3.14159 3.14105 -0.00058 -0.00085 3.14070 0.00001 -3.14155 3.14158 0.00002 3.14157 0.00004 0.00000 -3.14153 0.00001 -3.14156 -3.14158 0.00004 3.14153 -0.00002 -0.00013 3.14151 0.00061 2.11938 -2.11798 -3.14092 -1.02214 1.02368 -0.00001 3.14159 3.14156 -0.00003 -3.14137 1.02575 -1.02527 0.00025 -2.11582 2.11634 0.00000 3.14159 -3.14159 0.00001 -3.14154 0.00006 0.00002 -3.14158 0.00001 -3.14159 -3.14159 0.00000 -0.00022 -0.00003 0.00006 -0.00002 -0.00005 -0.00009 0.00006 0.00006 -0.00003 0.00002 -0.00006 0.00010 -0.00003 -0.00007 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 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 -0.00012 -0.00002 0.00001 0.00000 -0.00005 -0.00016 0.00004 0.00003 -0.00007 0.00003 -0.00014 0.00015 -0.00004 -0.00012 -0.00008 0.00005 -0.00001 0.00004 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00005 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00004 0.00002 0.00011 0.00009 -0.00016 0.00011 -0.00005 -0.00006 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00006 0.00004 0.00002 0.00003 -0.00006 0.00005 0.00011 -0.00016 -0.00013 0.00013 0.00000 -0.00004 -0.00011 0.00015 -0.00001 -0.00016 0.00018 0.00009 0.00003 0.00002 0.00007 0.00007 -0.00029 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -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 -0.00016 -0.00016 0.00010 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00016 -0.00018 -0.00003 0.00014 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00004 0.00013 -0.00004 -0.00008 -0.00012 0.00009 0.00011 -0.00001 0.00002 -0.00008 0.00015 -0.00007 -0.00010 -0.00005 0.00002 0.00002 0.00003 -0.00001 0.00010 -0.00006 -0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00009 -0.00009 0.00015 -0.00003 0.00002 -0.00005 0.00002 -0.00007 0.00006 0.00001 -0.00001 0.00005 -0.00004 -0.00012 0.00005 0.00007 0.00006 -0.00010 0.00004 0.00003 0.00011 -0.00014 0.00008 0.00009 -0.00017 0.00020 -0.00009 -0.00011 -0.00006 0.00008 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00008 0.00008 -0.00015 -0.00013 0.00014 0.00011 -0.00013 0.00003 -0.00004 0.00003 0.00003 -0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00004 -0.00003 -0.00009 -0.00008 -0.00008 -0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00000 -0.00007 -0.00022 0.00005 -0.00005 -0.00020 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00008 -0.00005 0.00000 -0.00010 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00037 -0.00006 0.00014 -0.00004 -0.00013 -0.00028 0.00013 0.00014 -0.00008 0.00005 -0.00022 0.00029 -0.00011 -0.00021 -0.00013 0.00007 0.00001 0.00007 -0.00001 0.00014 -0.00008 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00015 -0.00013 0.00011 -0.00001 0.00012 0.00003 -0.00015 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00015 0.00007 0.00007 0.00009 -0.00017 0.00008 0.00005 0.00015 -0.00020 0.00013 0.00020 -0.00033 0.00007 0.00004 -0.00011 -0.00010 -0.00003 0.00012 -0.00003 -0.00014 0.00017 0.00008 0.00011 0.00010 -0.00009 -0.00006 -0.00016 0.00009 -0.00013 0.00004 -0.00004 0.00005 0.00005 -0.00004 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00025 -0.00024 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00003 0.00001 -0.00008 -0.00007 -0.00012 -0.00007 -0.00006 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00010 -0.00006 -0.00001 -0.00011 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 2.44484 2.44303 2.64744 2.71992 2.62189 2.64416 2.57201 2.55680 2.56130 2.80076 2.71364 2.69322 2.71391 2.69544 2.84958 2.64070 2.85143 2.61496 2.06307 2.71374 2.72293 2.06957 2.06460 2.08051 2.08598 2.08600 2.06299 2.08354 2.08849 2.08848 1.85326 2.27653 2.15339 1.82679 1.98228 2.14821 2.05865 2.07633 1.94677 2.25659 2.07982 2.21592 1.84076 2.22651 1.95719 2.06676 2.25923 1.97658 2.07525 2.23136 2.05093 2.06789 2.16436 2.05927 2.03252 2.19139 2.12037 2.01641 2.14641 2.13255 2.07663 2.07401 2.10346 2.07908 2.10064 1.90302 1.94278 1.94271 1.91799 1.91790 1.83882 2.15477 2.05298 2.07544 1.94198 1.93236 1.93236 1.90047 1.90049 1.85368 3.14156 -0.00001 -0.00003 3.14159 0.00001 3.14159 -3.14159 -0.00001 3.14158 -0.00001 0.00000 3.14159 0.00001 -3.14158 -0.00001 -3.14159 -3.14155 0.00001 -0.00003 3.14158 3.14080 -0.00081 -0.00082 3.14075 0.00000 -3.14157 3.14158 0.00001 3.14156 0.00004 -0.00002 -3.14154 0.00001 -3.14157 3.14159 0.00001 3.14157 0.00000 -0.00010 3.14152 0.00052 2.11931 -2.11810 -3.14099 -1.02220 1.02357 -0.00001 3.14158 3.14157 -0.00002 -3.14142 1.02575 -1.02537 0.00019 -2.11583 2.11623 0.00001 -3.14159 -3.14159 0.00000 -3.14155 0.00003 0.00002 -3.14158 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000028 0.000743 0.000147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.492002e-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 2 3 3 3 4 4 5 5 6 7 7 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 18 18 18 6 6 8 9 12 7 9 8 17 13 8 10 11 13 16 14 18 15 19 17 15 20 21 22 23 24 25 26 27 28 1.2939 1.2928 1.4009 1.4393 1.3875 1.3994 1.361 1.3529 1.3554 1.4821 1.4361 1.425 1.4362 1.4265 1.508 1.3974 1.5089 1.3837 1.0917 1.436 1.441 1.0952 1.0925 1.101 1.1038 1.1038 1.0917 1.1026 1.1052 1.1052 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 9 7 8 1 1 2 4 4 8 3 3 5 3 3 4 7 7 13 9 9 14 3 3 15 6 6 10 11 11 15 12 12 14 10 10 10 22 22 23 5 5 13 11 11 11 26 26 27 3 3 3 4 5 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 16 16 16 17 17 17 18 18 18 18 18 18 9 12 12 9 17 2 13 13 8 10 10 5 7 7 4 11 11 13 16 16 14 18 18 15 19 19 10 17 17 15 20 20 14 21 21 22 23 24 23 24 24 13 25 25 26 27 28 27 28 28 106.1853 130.4272 123.3875 104.661 113.5774 123.0766 117.9499 118.9734 111.54 129.2923 119.1676 126.9637 105.4666 127.5697 112.1471 118.4127 129.4402 113.2445 118.9128 127.8427 117.5067 118.4728 124.0205 117.9805 116.4435 125.576 121.484 115.5293 122.9866 122.1915 118.9837 118.8248 120.5211 119.1308 120.3482 109.0303 111.3069 111.3032 109.8979 109.8912 105.3656 123.4542 117.6345 118.9114 111.2696 110.713 110.7135 108.8917 108.8927 106.2058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 12 12 8 8 9 9 9 9 7 7 17 17 8 8 1 1 2 2 4 4 10 10 4 4 8 8 3 3 4 4 7 7 16 16 7 7 7 13 13 13 9 9 18 18 9 9 9 14 14 14 3 3 19 19 6 6 10 10 11 11 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 7 7 9 9 8 8 17 17 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 15 15 15 5 7 5 7 4 11 4 11 15 19 15 19 8 10 3 11 3 7 13 25 10 17 10 17 3 5 3 5 13 16 13 16 14 18 14 18 6 17 6 17 22 23 24 22 23 24 15 20 15 20 26 27 28 26 27 28 14 21 14 21 5 25 5 25 12 21 12 179.9984 0.0003 -0.0019 180.0 -0.0009 179.9995 -180.0007 -0.0003 180.0005 0.0001 0.0002 179.9998 -0.001 -179.9995 0.0012 -179.9993 -179.999 -0.0013 0.0003 180.0003 179.969 -0.0332 -0.0487 179.9491 0.0004 -179.9976 179.9991 0.0011 179.9987 0.0022 0.0002 -179.9963 0.0004 -179.9983 180.0009 0.0022 179.9965 -0.0011 -0.0073 179.995 0.0347 121.4315 -121.3513 -179.9613 -58.5645 58.6527 -0.0004 179.9998 179.9981 -0.0017 -179.9873 58.771 -58.7439 0.0142 -121.2276 121.2576 -0.0003 -180.0001 -179.9998 0.0003 -179.9969 0.0032 0.0009 -179.999 0.0004 -179.9997 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 AuxInfo=1/0/N:18,16,15,14,12,17,11,10,13,7,9,8,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s2;s4;s3s5s7;s3s4;s7;s9;s3;s6s10;s11;s12s14;s10;s5s13;s11;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195234 0.000000 6.175410 6.168751 0.000000 6.018958 5.217061 2.242203 0.000000 4.069888 4.746790 2.438844 3.574641 0.000000 1.254321 1.254490 5.466438 4.965671 3.712005 0.000000 4.693219 4.153333 2.197898 1.371828 2.448880 3.709195 0.000000 4.802369 4.884850 1.374134 2.272352 1.346204 4.111034 1.388210 0.000000 6.753815 6.282858 1.394405 1.319953 3.536628 5.838362 2.144936 2.221619 0.000000 3.580899 2.757521 3.517905 2.525199 2.862960 2.455678 1.400940 2.390298 3.525879 0.000000 8.193835 7.672973 2.429781 2.509506 4.823116 7.273301 3.568977 3.574767 1.440790 4.925808 0.000000 7.111490 7.386853 1.390375 3.562443 3.080577 6.564997 3.567159 2.502739 2.453585 4.832189 2.840373 0.000000 2.305963 2.306151 4.045628 3.718591 2.445778 1.420822 2.387562 2.692331 4.471907 1.394038 5.912371 5.161602 0.000000 8.870012 8.628451 2.722631 3.664121 5.122474 8.077723 4.475824 4.077128 2.391758 5.875726 1.354630 2.410428 6.669196 0.000000 8.398774 8.520280 2.352440 4.109773 4.404769 7.781988 4.499475 3.672060 2.809327 5.858341 2.465050 1.340789 6.364306 1.453047 0.000000 4.158907 2.502571 4.722389 3.099644 4.357318 2.904759 2.529319 3.780008 4.356858 1.494394 5.604544 6.096463 2.513546 6.744211 6.980084 0.000000 2.717780 3.562636 3.575384 4.056755 1.354368 2.430031 2.709361 2.246962 4.412574 2.397571 5.807987 4.403659 1.390195 6.298003 5.707855 3.778263 0.000000 9.129255 8.284544 3.834697 3.125715 6.121787 8.091381 4.438939 4.805487 2.586299 5.646524 1.506780 4.346287 6.823550 2.475827 3.839777 5.967605 6.958314 0.000000 6.909039 7.506621 2.129256 4.369539 2.857577 6.548315 4.074288 2.783957 3.410051 5.169821 3.922391 1.083058 5.210150 3.420100 2.131504 6.555951 4.207262 5.428752 0.000000 9.955029 9.672261 3.806639 4.609712 6.192515 9.151304 5.520321 5.163196 3.397832 6.915223 2.129803 3.359564 7.746608 1.086074 2.163267 7.708884 7.381754 2.690211 4.282370 0.000000 9.217525 9.487321 3.353724 5.192818 5.160185 8.686485 5.536247 4.605855 3.891690 6.871389 3.420933 2.122011 7.280567 2.193026 1.083214 8.036649 6.502133 4.668840 2.498500 2.455745 0.000000 5.234694 3.580345 4.646202 2.647285 4.846344 3.983374 2.608660 3.989584 3.967092 2.133450 5.036855 6.034656 3.411599 6.281248 6.736425 1.097400 4.530993 5.166584 6.656601 7.166640 7.816458 0.000000 4.144221 2.338814 5.384896 3.816838 4.871449 2.948826 3.240748 4.409372 5.049236 2.158724 6.275042 6.735559 2.872297 7.409724 7.634216 1.094816 4.169795 6.597322 7.155660 8.365626 8.680377 1.739806 0.000000 4.146356 2.337722 5.386195 3.815932 4.874215 2.950200 3.241070 4.411226 5.049233 2.158657 6.274633 6.737301 2.874229 7.409986 7.635415 1.094903 4.172695 6.596509 7.158034 8.365830 8.681831 1.739808 1.818605 0.000000 2.438479 3.929680 4.451458 5.136580 2.033512 2.682133 3.795843 3.206013 5.417316 3.398489 6.778632 5.072860 2.169031 7.152985 6.409774 4.677806 1.087826 7.986986 4.665594 8.225282 7.096651 5.518554 4.966922 4.970243 0.000000 10.166862 9.373761 4.604642 4.192743 6.986881 9.153477 5.474254 5.709623 3.500724 6.717844 2.174987 4.846048 7.861720 2.602094 4.055090 7.062486 7.912800 1.095146 5.915456 2.348556 4.682169 6.250311 7.681669 7.681149 8.913853 0.000000 9.065042 8.082948 4.188511 3.137428 6.321940 7.984114 4.460510 4.998787 2.890930 5.550344 2.146081 4.847370 6.784397 3.192278 4.470194 5.716359 7.045176 1.095086 5.906531 3.446855 5.329493 4.857845 6.446868 6.190091 8.093029 1.769571 0.000000 9.063279 8.081722 4.186749 3.136367 6.319783 7.982499 4.458941 4.996753 2.889752 5.548862 2.146111 4.845664 6.782603 3.192064 4.469117 5.714156 7.043088 1.095020 5.904607 3.446989 5.328494 4.855123 6.189038 6.443608 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 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-1013.5925 -885.8221 -233.3677 0.0541 0.0115 -0.1443 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,15,14,12,17,11,10,13,7,9,8,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s2;s4;s3s5s7;s3s4;s7;s9;s3;s6s10;s11;s12s14;s10;s5s13;s11;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274123 0.000000 6.223874 6.312170 0.000000 6.119481 5.359933 2.323990 0.000000 4.064104 4.836678 2.464193 3.651770 0.000000 1.293945 1.292825 5.548354 5.063178 3.749049 0.000000 4.759785 4.265293 2.257865 1.399378 2.502434 3.775614 0.000000 4.825962 4.994801 1.400895 2.344437 1.352927 4.163392 1.436114 0.000000 6.839770 6.439568 1.439342 1.360978 3.592964 5.939050 2.185083 2.271192 0.000000 3.687294 2.854592 3.605903 2.552393 2.960544 2.537643 1.425037 2.467379 3.585663 0.000000 8.274830 7.824819 2.470137 2.529501 4.879887 7.369221 3.601414 3.622268 1.436197 4.973311 0.000000 7.147612 7.525099 1.387513 3.637091 3.114296 6.643452 3.627279 2.531537 2.488957 4.926073 2.888157 0.000000 2.380858 2.392533 4.067545 3.740432 2.458685 1.482069 2.381191 2.688515 4.498792 1.426479 5.934342 5.190685 0.000000 8.964217 8.810783 2.766565 3.731771 5.195986 8.199895 4.547968 4.144366 2.422611 5.970460 1.397361 2.452821 6.723875 0.000000 8.474064 8.687085 2.375186 4.173440 4.477085 7.892217 4.568226 3.729722 2.828865 5.959689 2.484834 1.383741 6.418098 1.440957 0.000000 4.417147 2.761486 4.774354 3.049543 4.466591 3.126511 2.526411 3.843340 4.352410 1.508003 5.571878 6.151757 2.635970 6.767031 7.021192 0.000000 2.711712 3.650597 3.615364 4.144800 1.355426 2.468390 2.772667 2.265961 4.483140 2.515417 5.874791 4.442210 1.435973 6.381864 5.784024 3.944131 0.000000 9.134605 8.334611 3.845558 3.032672 6.123853 8.095843 4.376385 4.794815 2.530957 5.577391 1.508906 4.396449 6.754023 2.566859 3.893183 5.791137 6.957404 0.000000 6.897992 7.605197 2.113339 4.434912 2.858311 6.588573 4.116722 2.783553 3.443200 5.248498 3.977035 1.091736 5.215285 3.478511 2.205538 6.611142 4.207551 5.484070 0.000000 10.056326 9.851567 3.861250 4.658951 6.281762 9.275573 5.586825 5.238868 3.419983 7.001169 2.152934 3.430306 7.803287 1.095175 2.190314 7.708412 7.476614 2.787658 4.379924 0.000000 9.269979 9.643970 3.367235 5.264968 5.213940 8.783060 5.604877 4.651775 3.921340 6.973034 3.465640 2.140159 7.326464 2.204734 1.092542 8.084231 6.559028 4.769587 2.551611 2.521043 0.000000 5.470381 3.856748 4.631972 2.532764 4.897071 4.189722 2.564303 3.997743 3.893742 2.137494 4.932726 6.014620 3.495186 6.227695 6.693252 1.100955 4.647410 4.925442 6.638017 7.085160 7.781396 0.000000 4.378312 2.533036 5.478747 3.820387 4.994703 3.128898 3.271313 4.499858 5.097503 2.168456 6.299623 6.834266 2.978276 7.488250 7.726334 1.103828 4.330814 6.479890 7.247805 8.422604 8.778352 1.804926 0.000000 4.379524 2.533569 5.478154 3.819538 4.994669 3.129845 3.270814 4.499505 5.096673 2.168419 6.298666 6.833691 2.978734 7.487356 7.725602 1.103841 4.331114 6.478789 7.247383 8.421648 8.777642 1.804861 1.755740 0.000000 2.319229 3.919986 4.537538 5.235487 2.097993 2.630332 3.863907 3.262741 5.519862 3.484457 6.884472 5.176979 2.183923 7.288403 6.553656 4.816673 1.091674 8.017449 4.743734 8.376797 7.225580 5.618477 5.090519 5.091007 0.000000 10.191753 9.435405 4.636932 4.116280 7.020500 9.176045 5.432935 5.725410 3.459815 6.666885 2.167812 4.926366 7.814117 2.693846 4.131764 6.889520 7.938967 1.102550 6.012589 2.456859 4.819620 6.005777 7.565523 7.564456 8.979652 0.000000 9.027281 8.080429 4.183082 3.004725 6.289067 7.939475 4.354663 4.956289 2.826448 5.425968 2.162835 4.886434 6.667333 3.292787 4.526270 5.479244 7.004145 1.105183 5.943948 3.561194 5.433714 4.564305 6.265927 6.011996 8.075678 1.796138 0.000000 9.026852 8.080271 4.182979 3.004356 6.288881 7.939139 4.354346 4.956092 2.826267 5.425596 2.162838 4.886457 6.667008 3.292953 4.526404 5.478773 7.003894 1.105179 5.943968 3.561458 5.433906 4.563535 6.012809 6.264442 8.075439 1.796146 1.767661 0.000000 1.0856263 0.2434939 0.1993768 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= 193 193 194 194 194 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 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= 8256 NPrTT= 43186 LenC2= 7358 LenP2D= 24606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.181396464208 -831.320822373522 -0.139425909314 -831.523200091505 -0.202377717983 -830.995730617275 0.527469474230 -831.529210431517 -0.533479814243 -831.576755117742 -0.047544686225 -831.579489522081 -0.002734404339 -831.579932621137 -0.000443099056 -831.579977206536 -0.000044585399 -831.579980409719 -0.000003203183 -831.579885834284 0.000094575435 -831.579884881239 0.000000953045 -831.579886079803 -0.000001198563 -831.579886086170 -0.000000006367 -831.579886195758 -0.000000109588 -831.579886203091 -0.000000007333 -831.579886203544 -0.000000000453 -831.579886203588 -0.000000000044 -831.579886203602 -0.000000000014 -831.579886204 19 8.292480702076e+02 -4.449465061255e+03 1.533467923544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82290712e+00 1.20866515e-01 -2.45476547e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 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 0.025711339 0.046246584 -0.000029487 0.023241814 -0.043453268 0.000050352 -0.015711846 0.035219652 -0.000032893 0.010666638 -0.046352979 0.000011257 0.000787375 0.001511748 -0.000049618 -0.002469583 0.002966896 -0.000003999 0.016121058 -0.017172558 0.000016398 0.003029484 0.030924375 0.000102088 -0.032906142 -0.008497482 0.000046439 0.012724970 -0.033664121 -0.000278280 0.005841140 -0.024328127 -0.000157958 0.029204435 0.013702174 0.000001593 -0.026386078 -0.000236553 0.000061483 -0.018334326 0.038896179 -0.000023396 -0.033202516 -0.020963305 0.000045472 -0.027156787 -0.020247897 0.000171920 -0.001950218 0.049433881 0.000024987 0.008756952 -0.000007495 0.000120770 0.007894852 0.003388407 -0.000014126 -0.005392225 -0.004582618 0.000015041 -0.001897440 0.006190215 -0.000000436 -0.009227003 0.000157136 -0.000000936 0.009681903 0.000139307 0.001602425 0.009646047 0.000107205 -0.001651943 0.008399523 -0.001210036 0.000003614 -0.004531389 0.003517413 0.000008548 0.003711738 -0.005850770 0.003197454 0.003746284 -0.005833964 -0.003236768 0.049433881 0.016567542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.608108643872 -831.608783335907 -0.000674692035 -831.608775609557 0.000007726350 -831.608789864782 -0.000014255225 -831.608791104452 -0.000001239670 -831.608795494494 -0.000004390042 -831.608779371223 0.000016123272 -831.608779456414 -0.000000085191 -831.608779363693 0.000000092721 -831.608779485914 -0.000000122221 -831.608779547686 -0.000000061772 -831.608779549611 -0.000000001924 -831.608779549785 -0.000000000175 -831.608779549771 0.000000000015 -831.608779549784 -0.000000000013 -831.608779550 15 8.278821100299e+02 -4.407382651087e+03 1.513364792533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V -18.799586 -18.798438 -14.213021 -14.103158 -14.035368 -14.012729 -9.997268 -9.996202 -9.983034 -9.977131 -9.969629 -9.965204 -9.963823 -9.953313 -9.942008 -9.941454 -9.909901 -9.902073 -1.109213 -0.982463 -0.952366 -0.898545 -0.865192 -0.792678 -0.785239 -0.733882 -0.721214 -0.682231 -0.659252 -0.645116 -0.614053 -0.593618 -0.567355 -0.550116 -0.509756 -0.497533 -0.490427 -0.470952 -0.466125 -0.459113 -0.449649 -0.435708 -0.433692 -0.417621 -0.399403 -0.392672 -0.382447 -0.380765 -0.371531 -0.357720 -0.349594 -0.348033 -0.345292 -0.328960 -0.301346 -0.273064 -0.271443 -0.267499 -0.253529 -0.251051 -0.235967 -0.229496 -0.210096 -0.138450 -0.104888 -0.070101 -0.051554 -0.027697 0.050933 0.057270 0.074382 0.077541 0.086400 0.088486 0.095980 0.105013 0.122360 0.129321 0.131542 0.140581 0.146303 0.154255 0.157395 0.163047 0.165340 0.179668 0.180489 0.192600 0.194905 0.209318 0.214505 0.222754 0.225864 0.236687 0.238523 0.241940 0.246652 0.257290 0.268266 0.271665 0.278642 0.290616 0.303983 0.305343 0.308305 0.320426 0.324485 0.326843 0.331885 0.341012 0.353078 0.358094 0.361698 0.368676 0.369726 0.378684 0.390164 0.399473 0.405656 0.432953 0.446471 0.452011 0.458550 0.464263 0.492522 0.508087 0.522020 0.524633 0.537894 0.538368 0.551422 0.557752 0.572998 0.584008 0.590150 0.594707 0.611807 0.615962 0.636644 0.667308 0.667749 0.674589 0.684255 0.697873 0.719861 0.733244 0.746842 0.778800 0.781831 0.842287 0.845738 0.866892 0.895741 0.906070 0.914080 0.922366 0.935183 0.960356 0.984252 0.997727 1.017652 1.055020 1.056434 1.066689 1.079073 1.088546 1.109157 1.130348 1.143030 1.185420 1.199493 1.220402 1.265395 1.278873 1.321626 1.363012 1.388675 1.461187 1.492786 1.525606 1.578286 1.751055 22.276204 22.398720 22.465985 22.544307 22.567041 22.582469 22.615146 22.621537 22.628470 22.643787 22.716765 22.754174 31.344067 31.467943 31.523125 31.568515 41.456581 41.553874 29.116620 29.116744 22.046960 22.043297 22.045882 22.046306 15.953684 15.951819 15.953739 15.955663 15.954783 15.954158 15.951254 15.954894 15.955235 15.955136 15.955752 15.955102 2.491085 1.807470 2.815396 1.891530 1.935396 1.664593 1.766090 1.791352 1.776284 1.758840 1.556962 1.713742 1.620286 1.659314 1.968958 1.662041 1.750269 1.481461 2.005140 1.634984 1.661924 1.562340 1.193191 2.119974 1.811907 1.338444 1.546968 1.005259 1.033115 1.281130 1.429077 1.194165 1.430870 1.327747 1.274602 1.284807 1.235863 2.021845 1.411701 2.409731 2.277323 1.429972 2.591278 1.972912 1.476686 2.426482 1.718033 1.607601 1.843938 1.880713 2.784771 1.866583 1.435605 2.105446 1.305837 1.626349 1.861057 1.572889 1.601169 1.613430 1.386533 1.202786 1.363750 1.705053 1.638984 0.883637 2.396569 2.144038 1.067438 2.002176 1.289912 1.483083 1.325194 1.634813 1.700078 1.345684 1.478599 1.771680 1.356928 2.275776 1.867732 1.360614 1.587699 1.701804 1.346608 2.104929 2.016888 1.994775 1.994276 1.359169 1.611869 2.054003 2.541110 1.413442 2.375754 2.893345 1.515249 1.876664 1.446519 1.999066 1.949067 1.608865 2.229738 2.383364 2.480090 1.508406 2.510226 2.676137 2.378676 1.587612 2.750452 2.040954 2.824299 2.643820 2.819695 2.499289 2.103805 2.655274 2.275764 2.295364 2.304552 2.166008 2.505660 2.170384 2.489673 2.259149 2.037361 2.187600 2.262204 2.165748 2.392288 2.514512 2.691018 2.699627 2.796872 2.646540 2.847589 2.845438 2.942585 2.872012 2.775031 2.853486 2.826092 2.826278 2.514225 2.859536 2.778282 2.539403 2.805339 3.005031 2.734189 2.859222 2.809453 2.804630 2.782599 3.006365 3.131882 3.175292 3.310955 3.850713 4.072523 4.336004 4.848995 5.333891 57.409185 57.409380 57.406760 57.416048 57.405539 57.405467 57.396154 57.398528 57.391758 57.392212 57.386939 57.390798 80.066735 80.072522 80.068078 80.067443 105.850931 105.838575 8.278821100299D+02 PT1673.800S Sat Sep 2 12:13:40 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 O O 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 -0.199224 -0.185061 -0.194676 0.021077 0.011240 0.035734 -0.027048 -0.005755 -0.003942 0.211364 0.351508 -0.178069 0.268955 -0.354607 -0.238960 -0.793302 -0.511240 -0.784175 0.289543 0.252223 0.242315 0.260261 0.256616 0.256814 0.300063 0.222258 0.248029 0.248058 0.00000 -14.01273 -9.99727 -9.99620 -9.98303 -9.97713 -9.96963 -9.96520 -9.96382 -9.95331 -9.94201 -9.94145 -9.90990 -9.90207 -1.10921 -0.98246 -0.95237 -0.89855 -0.86519 -0.79268 -0.78524 -0.73388 -0.72121 -0.68223 -0.65925 -0.64512 -0.61405 -0.59362 -0.56735 -0.55012 -0.50976 -0.49753 -0.49043 -0.47095 -0.46613 -0.45911 -0.44965 -0.43571 -0.43369 -0.41762 -0.39940 -0.39267 -0.38245 -0.38077 -0.37153 -0.35772 -0.34959 -0.34803 -0.34529 -0.32896 -0.30135 -0.27306 -0.27144 -0.26750 -0.25353 -0.25105 -0.23597 -0.22950 -0.21010 -0.13845 -0.10489 -0.07010 -0.05155 -0.02770 0.05093 0.05727 0.07438 0.07754 0.08640 0.08849 0.09598 0.10501 0.12236 0.12932 0.13154 0.14058 0.14630 0.15426 0.15740 0.16305 0.16534 0.17967 0.18049 0.19260 0.19490 0.20932 0.21450 0.22275 0.22586 0.23669 0.23852 0.24194 0.24665 0.25729 0.26827 0.27167 0.27864 0.29062 0.30398 0.30534 0.30830 0.32043 0.32448 0.32684 0.33189 0.34101 0.35308 0.35809 0.36170 0.36868 0.36973 0.37868 0.39016 0.39947 0.40566 0.43295 0.44647 0.45201 0.45855 0.46426 0.49252 0.50809 0.52202 0.52463 0.53789 0.53837 0.55142 0.55775 0.57300 0.58401 0.59015 0.59471 0.61181 0.61596 0.63664 0.66731 0.66775 0.67459 0.68425 0.69787 0.71986 0.73324 0.74684 0.77880 0.78183 0.84229 0.84574 0.86689 0.89574 0.90607 0.91408 0.92237 0.93518 0.96036 0.98425 0.99773 1.01765 1.05502 1.05643 1.06669 1.07907 1.08855 1.10916 1.13035 1.14303 1.18542 1.19949 1.22040 1.26540 1.27887 1.32163 1.36301 1.38867 1.46119 1.49279 1.52561 1.57829 1.75106 22.27620 22.39872 22.46598 22.54431 22.56704 22.58247 22.61515 22.62154 22.62847 22.64379 22.71676 22.75417 31.34407 31.46794 31.52312 31.56851 41.45658 41.55387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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|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|V|V|V|V -18.79959 -18.79844 -14.21302 -14.10316 -14.03537 -14.01273 -9.99727 -9.99620 -9.98303 -9.97713 -9.96963 -9.96520 -9.96382 -9.95331 -9.94201 -9.94145 -9.90990 -9.90207 -1.10921 -0.98246 -0.95237 -0.89855 -0.86519 -0.79268 -0.78524 -0.73388 -0.72121 -0.68223 -0.65925 -0.64512 -0.61405 -0.59362 -0.56735 -0.55012 -0.50976 -0.49753 -0.49043 -0.47095 -0.46613 -0.45911 -0.44965 -0.43571 -0.43369 -0.41762 -0.39940 -0.39267 -0.38245 -0.38077 -0.37153 -0.35772 -0.34959 -0.34803 -0.34529 -0.32896 -0.30135 -0.27306 -0.27144 -0.26750 -0.25353 -0.25105 -0.23597 -0.22950 -0.21010 -0.13845 -0.10489 -0.07010 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85882 0.99076 0.93381 1.22070 1.02148 1.04415 0.37260 0.26148 0.37394 1.13276 0.85883 0.99052 0.93420 1.30312 0.94666 1.03861 0.41315 0.20718 0.37632 1.15921 0.83091 0.83548 0.71895 1.00099 1.00506 1.08682 0.09399 0.08561 0.40409 1.15979 0.83023 0.88519 0.77671 0.88636 1.11641 0.90968 -0.10659 0.28396 0.30219 1.15973 0.83031 0.88570 0.75619 0.94885 1.12889 0.85445 -0.08147 0.22889 0.28272 1.15967 0.83045 0.89377 0.65708 1.00032 0.94252 0.96262 0.17843 0.03428 0.31379 1.17429 0.81382 0.75881 0.40788 0.91565 0.87402 0.82282 -0.14033 0.15750 0.23913 1.17423 0.81398 0.76385 0.28136 0.82227 0.92722 0.85558 -0.04610 0.18081 0.20635 1.17442 0.81386 0.77325 0.36294 0.94449 0.77396 0.83435 -0.07505 0.14471 0.21344 1.17444 0.81376 0.76111 0.43853 0.91495 0.92885 0.71416 -0.03727 -0.14337 0.17982 1.17439 0.81393 0.75836 0.39922 0.89417 0.92988 0.76060 -0.09027 -0.17084 0.19825 1.17435 0.81421 0.76267 0.47610 0.90429 0.89622 0.79807 0.02512 0.12728 0.21086 1.17434 0.81386 0.75444 0.45549 0.76990 0.94434 0.86665 -0.07216 -0.17780 0.23952 1.17439 0.81407 0.75407 0.55517 0.94548 0.90610 0.75732 0.18385 -0.00526 0.24646 1.17435 0.81418 0.75040 0.53406 0.92185 0.92793 0.77730 0.02087 0.05404 0.24607 1.17416 0.81428 0.72503 0.72171 0.96250 0.84677 0.93411 0.21866 0.15222 0.22339 1.17438 0.81402 0.76322 0.57244 0.89173 0.94191 0.75443 0.18100 0.17724 0.20699 1.17417 0.81431 0.72419 0.73475 0.93212 0.86841 0.93784 0.20932 0.14721 0.23501 0.50784 0.20798 0.51401 0.23887 0.51182 0.25161 0.50750 0.22899 0.50231 0.24226 0.50230 0.24223 0.50702 0.19301 0.51021 0.27289 0.50468 0.24575 0.50469 0.24575 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 O O 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 -0.210511 -0.201344 -0.221119 -0.043930 0.005728 0.027060 -0.023598 0.020435 0.039630 0.255024 0.332329 -0.189178 0.231430 -0.331643 -0.221049 -0.772850 -0.477380 -0.777329 0.284184 0.247115 0.236573 0.263508 0.255436 0.255472 0.299968 0.216909 0.249563 0.249569 0.00000 -2.86283789e+00 3.68367013e-02 1.00464537e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2766 0.0936 0.0003 7.2772 -110.6475 -101.3704 -104.3907 -4.2960 0.0000 0.0044 -5.1779 4.0991 1.0788 -4.2960 0.0000 0.0044 -230.3791 11.3923 0.1518 -19.1285 3.4228 0.0624 19.6654 -1.4204 0.0578 0.0026 -5619.6870 -1307.7647 -117.6816 -43.7837 0.2046 -57.4866 -0.1966 0.1140 -0.2222 -1034.2166 -908.4216 -246.9414 0.0342 0.0302 -0.2492 0 -831.6087795 3.408E-9 5.973E-5 -3.849679,3.0475945,0.8020845,-3.1939764,0.0000016,0.003307 C01 [X(C12H10N4O2)] -2.8628379 0.0368367 0.0001005 @ -0.000132148 -0.000172912 -0.000013257 -0.000030367 0.000025571 -0.000010932 -0.000058772 0.000043252 0.000000514 0.000141280 0.000045878 0.000001795 0.000062998 0.000065971 0.000002242 0.000182042 0.000182537 0.000033476 -0.000191343 -0.000000952 -0.000001033 0.000039590 -0.000128891 -0.000001296 -0.000117769 0.000035605 -0.000001486 0.000146942 0.000041290 -0.000002041 0.000091496 -0.000013013 0.000000627 0.000076431 -0.000073672 0.000000550 -0.000012340 -0.000125660 -0.000006449 -0.000039811 0.000024335 -0.000000065 -0.000052674 -0.000018904 -0.000000593 -0.000022725 0.000070588 0.000003252 -0.000063315 0.000029606 -0.000001884 0.000005807 -0.000000334 0.000000371 -0.000032858 0.000006928 0.000000099 0.000003003 -0.000011087 0.000000041 0.000006452 0.000001965 -0.000000077 0.000003095 -0.000011083 -0.000001069 0.000006791 -0.000010777 -0.000007855 0.000007762 -0.000008479 0.000005483 -0.000008712 0.000019300 0.000000301 -0.000006132 -0.000006796 0.000000161 -0.000002176 -0.000005107 -0.000000283 -0.000002550 -0.000005162 -0.000000594 232.15399999999988 AuxInfo=1/0/N:18,16,15,14,12,17,11,10,13,7,9,8,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s2;s4;s3s5s7;s3s4;s7;s9;s3;s6s10;s11;s12s14;s10;s5s13;s11;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000152167 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,15,14,12,17,11,10,13,7,9,8,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s2;s4;s3s5s7;s3s4;s7;s9;s3;s6s10;s11;s12s14;s10;s5s13;s11;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4759.inp" -scrdir="/scratch/" chk=000152167-Freq.chk nprocshared=8 mem=21GB #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 000152167 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000192 0.000058 0.002690 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.049907e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.5269638171 200 472 200 63 63 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,15,14,12,17,11,10,13,7,9,8,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s2;s4;s3s5s7;s3s4;s7;s9;s3;s6s10;s11;s12s14;s10;s5s13;s11;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274123 0.000000 6.223873 6.312169 0.000000 6.119480 5.359933 2.323990 0.000000 4.064104 4.836677 2.464193 3.651770 0.000000 1.293945 1.292824 5.548354 5.063178 3.749049 0.000000 4.759785 4.265293 2.257864 1.399377 2.502434 3.775615 0.000000 4.825962 4.994801 1.400894 2.344437 1.352927 4.163393 1.436114 0.000000 6.839770 6.439568 1.439342 1.360979 3.592965 5.939051 2.185083 2.271192 0.000000 3.687294 2.854592 3.605902 2.552392 2.960544 2.537643 1.425037 2.467379 3.585663 0.000000 8.274830 7.824819 2.470137 2.529501 4.879887 7.369221 3.601413 3.622267 1.436197 4.973310 0.000000 7.147612 7.525099 1.387513 3.637092 3.114296 6.643453 3.627279 2.531537 2.488957 4.926073 2.888157 0.000000 2.380858 2.392534 4.067544 3.740432 2.458684 1.482069 2.381191 2.688515 4.498792 1.426479 5.934342 5.190685 0.000000 8.964217 8.810783 2.766566 3.731771 5.195986 8.199896 4.547968 4.144366 2.422611 5.970460 1.397361 2.452821 6.723875 0.000000 8.474064 8.687086 2.375187 4.173440 4.477086 7.892218 4.568226 3.729722 2.828865 5.959689 2.484834 1.383741 6.418098 1.440957 0.000000 4.417148 2.761487 4.774354 3.049542 4.466591 3.126511 2.526411 3.843341 4.352410 1.508003 5.571878 6.151757 2.635971 6.767030 7.021193 0.000000 2.711711 3.650596 3.615364 4.144800 1.355426 2.468390 2.772667 2.265962 4.483140 2.515417 5.874791 4.442210 1.435972 6.381864 5.784025 3.944132 0.000000 9.134605 8.334611 3.845558 3.032672 6.123853 8.095843 4.376384 4.794815 2.530956 5.577390 1.508906 4.396449 6.754023 2.566859 3.893183 5.791136 6.957404 0.000000 6.897991 7.605197 2.113340 4.434912 2.858311 6.588574 4.116722 2.783553 3.443200 5.248498 3.977035 1.091736 5.215284 3.478512 2.205539 6.611142 4.207552 5.484070 0.000000 10.056326 9.851567 3.861250 4.658951 6.281762 9.275573 5.586824 5.238867 3.419983 7.001169 2.152934 3.430306 7.803287 1.095175 2.190313 7.708412 7.476613 2.787658 4.379924 0.000000 9.269979 9.643971 3.367236 5.264968 5.213941 8.783061 5.604877 4.651775 3.921340 6.973034 3.465640 2.140159 7.326464 2.204733 1.092541 8.084231 6.559028 4.769587 2.551611 2.521042 0.000000 5.470382 3.856749 4.631972 2.532763 4.897070 4.189722 2.564303 3.997743 3.893742 2.137494 4.932725 6.014620 3.495187 6.227695 6.693252 1.100954 4.647410 4.925442 6.638018 7.085160 7.781397 0.000000 4.378312 2.533036 5.478747 3.820386 4.994703 3.128898 3.271313 4.499858 5.097504 2.168456 6.299623 6.834267 2.978276 7.488250 7.726335 1.103828 4.330814 6.479890 7.247806 8.422604 8.778352 1.804926 0.000000 4.379524 2.533570 5.478154 3.819538 4.994669 3.129845 3.270814 4.499506 5.096674 2.168419 6.298666 6.833691 2.978735 7.487356 7.725602 1.103841 4.331114 6.478789 7.247384 8.421648 8.777643 1.804861 1.755740 0.000000 2.319229 3.919986 4.537537 5.235487 2.097993 2.630332 3.863908 3.262742 5.519863 3.484458 6.884472 5.176979 2.183922 7.288403 6.553656 4.816674 1.091674 8.017449 4.743733 8.376797 7.225580 5.618477 5.090519 5.091008 0.000000 10.191753 9.435405 4.636932 4.116280 7.020499 9.176045 5.432934 5.725410 3.459814 6.666884 2.167812 4.926366 7.814117 2.693846 4.131764 6.889519 7.938966 1.102550 6.012590 2.456859 4.819620 6.005777 7.565523 7.564456 8.979652 0.000000 9.027281 8.080429 4.183083 3.004726 6.289067 7.939476 4.354663 4.956290 2.826448 5.425968 2.162835 4.886435 6.667333 3.292788 4.526270 5.479244 7.004146 1.105183 5.943949 3.561194 5.433714 4.564305 6.265927 6.011996 8.075679 1.796138 0.000000 9.026853 8.080272 4.182980 3.004357 6.288882 7.939140 4.354347 4.956092 2.826268 5.425597 2.162839 4.886458 6.667009 3.292953 4.526404 5.478773 7.003895 1.105180 5.943969 3.561458 5.433906 4.563535 6.012810 6.264443 8.075439 1.796146 1.767661 0.000000 C12H10N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,15,14,12,17,11,10,13,7,9,8,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s2;s4;s3s5s7;s3s4;s7;s9;s3;s6s10;s11;s12s14;s10;s5s13;s11;s12;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0856263 0.2434939 0.1993768 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= 8256 NPrTT= 43186 LenC2= 7358 LenP2D= 24606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.201629320907 -831.336924915180 -0.135295594273 -831.549689485142 -0.212764569962 -831.151880790618 0.397808694524 -831.562964302875 -0.411083512258 -831.596929940996 -0.033965638120 -831.606170732011 -0.009240791016 -831.608722785530 -0.002552053519 -831.608800027643 -0.000077242114 -831.608811940553 -0.000011912909 -831.608771465750 0.000040474803 -831.608770455544 0.000001010206 -831.608771688617 -0.000001233073 -831.608771684109 0.000000004508 -831.608771804190 -0.000000120081 -831.608771811999 -0.000000007809 -831.608771812882 -0.000000000883 -831.608771812942 -0.000000000060 -831.608771812960 -0.000000000018 -831.608771812953 0.000000000007 -831.608771813 20 8.278821512948e+02 -4.407382722118e+03 1.513364835193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 2818572288 MDV= 2616415505 LenX= 2616415505 LenY= 2616375064 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= 20100 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 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= 9.92D-15 1.15D-09 XBig12= 9.90D+02 1.83D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 7.40D+02 8.55D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.97D+00 1.55D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.80D-03 4.74D-03. 70 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.45D-07 5.48D-05. 20 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.65D-11 7.97D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 5.09D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.999 -5.007 181.677 0.001 0.006 70.776 613.767 -15.643 477.039 0.004 0.054 111.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.400S Sat Sep 2 12:16:36 2017 -18.79958 -18.79844 -14.21302 -14.10316 -14.03537 -14.01273 -9.99727 -9.99620 -9.98303 -9.97713 -9.96963 -9.96520 -9.96382 -9.95331 -9.94201 -9.94145 -9.90990 -9.90207 -1.10921 -0.98246 -0.95237 -0.89855 -0.86519 -0.79268 -0.78524 -0.73388 -0.72121 -0.68223 -0.65925 -0.64512 -0.61405 -0.59362 -0.56735 -0.55012 -0.50976 -0.49753 -0.49043 -0.47095 -0.46612 -0.45911 -0.44965 -0.43571 -0.43369 -0.41762 -0.39940 -0.39267 -0.38245 -0.38077 -0.37153 -0.35772 -0.34959 -0.34803 -0.34529 -0.32896 -0.30135 -0.27306 -0.27144 -0.26750 -0.25353 -0.25105 -0.23597 -0.22950 -0.21010 -0.13845 -0.10489 -0.07010 -0.05155 -0.02770 0.05093 0.05727 0.07439 0.07754 0.08640 0.08849 0.09598 0.10501 0.12236 0.12932 0.13154 0.14058 0.14630 0.15426 0.15739 0.16305 0.16534 0.17967 0.18049 0.19260 0.19490 0.20932 0.21451 0.22275 0.22587 0.23669 0.23852 0.24194 0.24666 0.25729 0.26827 0.27166 0.27865 0.29062 0.30398 0.30534 0.30831 0.32044 0.32450 0.32685 0.33189 0.34101 0.35308 0.35810 0.36170 0.36868 0.36973 0.37869 0.39016 0.39948 0.40566 0.43295 0.44648 0.45202 0.45855 0.46426 0.49252 0.50809 0.52202 0.52463 0.53790 0.53837 0.55142 0.55775 0.57300 0.58401 0.59015 0.59471 0.61181 0.61596 0.63664 0.66731 0.66775 0.67459 0.68426 0.69787 0.71986 0.73325 0.74684 0.77880 0.78183 0.84229 0.84574 0.86690 0.89574 0.90607 0.91408 0.92237 0.93518 0.96036 0.98425 0.99773 1.01765 1.05502 1.05643 1.06669 1.07907 1.08855 1.10916 1.13035 1.14303 1.18542 1.19949 1.22040 1.26539 1.27887 1.32163 1.36301 1.38868 1.46119 1.49279 1.52561 1.57828 1.75106 22.27620 22.39872 22.46599 22.54431 22.56704 22.58247 22.61515 22.62154 22.62847 22.64379 22.71677 22.75417 31.34407 31.46794 31.52312 31.56851 41.45658 41.55388 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 O O 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 -0.210513 -0.201350 -0.221131 -0.043940 0.005731 0.027062 -0.023575 0.020431 0.039653 0.255056 0.332304 -0.189166 0.231424 -0.331642 -0.221052 -0.772857 -0.477390 -0.777325 0.284180 0.247115 0.236571 0.263510 0.255434 0.255469 0.299967 0.216908 0.249560 0.249566 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 18 O O N N N N C C C C C C C C C C C C -0.210513 -0.201350 -0.221131 -0.043940 0.005731 0.027062 -0.023575 0.020431 0.039653 0.255056 0.332304 0.095014 0.231424 -0.084527 0.015519 0.001555 -0.177423 -0.061291 0.00000 2.86242968e+00 -6.13464716e-02 -5.97319729e-05 3.03998952e+02 -5.00692830e+00 1.81676975e+02 8.24076357e-04 6.45330613e-03 7.07757455e+01 -24.1671 -8.3367 -7.0569 -0.0010 -0.0009 0.0002 5.1890 58.5027 85.0873 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 -23.9530 58.4993 85.0868 117.8133 132.2958 139.8604 198.7911 205.4531 241.3596 253.9121 264.8747 301.6989 313.2511 336.6477 370.6233 437.7670 502.6594 512.5893 515.7561 539.5800 568.0046 575.7324 585.4245 603.6902 642.6528 693.2665 713.8001 748.8803 752.8674 777.5732 790.1852 817.5953 859.8620 897.3793 899.8430 925.9460 958.1592 976.0913 1020.0564 1031.3813 1032.1595 1049.9857 1079.1386 1131.6799 1159.0013 1184.3707 1200.7857 1235.2417 1255.0505 1275.9008 1308.8748 1321.9064 1357.2665 1371.4297 1378.5846 1396.9622 1405.5074 1435.9011 1447.3022 1453.9037 1456.3278 1457.7596 1469.6475 1494.9547 1542.1789 1560.1066 1576.8890 1628.8341 2989.2582 3001.2209 3068.7504 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