Gaussian 09 GINC-KIMIK2031 CBGUSER 000146563 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1618999999999 0 1 AuxInfo=1/0/N:14,17,13,11,16,9,15,6,10,7,8,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s4s7;;s3s8s9;s6s9;s1s2s5;s1;s9;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11756.inp" -scrdir="/scratch/" chk=000146563.chk nprocshared=4 mem=7GB #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 000146563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R32 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 13 13 13 14 14 14 15 15 16 17 17 17 6 12 13 7 12 10 15 8 16 12 26 27 7 11 8 10 10 11 14 18 19 20 21 22 23 24 16 17 25 28 29 30 1.3708 1.3669 1.4468 1.3775 1.3141 1.3449 1.3501 1.3508 1.3444 1.3542 1.0149 1.0151 1.3905 1.3925 1.408 1.4054 1.3945 1.4019 1.4985 1.0842 1.0933 1.0909 1.0931 1.0951 1.0953 1.0952 1.375 1.4892 1.0835 1.0946 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 12 7 10 8 12 12 26 1 1 7 2 2 6 4 4 7 10 10 11 3 3 8 6 6 9 1 1 2 1 1 1 19 19 20 9 9 9 22 22 23 3 3 16 4 4 15 15 15 15 28 28 29 1 1 1 2 3 4 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 13 13 12 15 16 26 27 27 7 11 11 6 8 8 7 10 10 11 14 14 8 9 9 9 18 18 2 5 5 19 20 21 20 21 21 22 23 24 23 24 24 16 17 17 15 25 25 28 29 30 29 30 30 107.746 125.5414 126.7127 105.1008 117.6333 115.9768 123.4041 121.14 115.4559 104.5505 132.3767 123.0728 110.6815 130.6536 118.6649 116.8002 123.0778 120.122 122.5503 119.7991 117.6506 119.3476 121.8341 118.8183 116.7716 121.7612 121.4673 111.9213 119.5451 128.5337 108.3558 110.7745 108.3429 109.3171 110.7021 109.341 110.3236 112.0623 110.3192 107.3911 109.2444 107.389 122.2124 117.3717 120.416 121.7522 115.7461 122.5018 110.3801 111.0267 110.3722 107.9617 109.0573 107.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 12 12 13 13 6 6 13 13 6 6 6 12 12 12 12 12 7 7 15 15 10 10 16 16 8 8 26 26 27 27 1 1 11 11 1 1 7 7 2 2 6 6 4 4 7 7 11 11 14 14 10 10 14 14 10 10 10 11 11 11 3 3 17 17 3 3 3 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 6 6 6 6 12 12 12 12 13 13 13 13 13 13 7 7 12 12 10 10 15 15 8 8 16 16 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 7 11 7 11 2 5 2 5 19 20 21 19 20 21 6 8 1 5 8 9 16 17 7 10 15 25 1 2 1 2 2 8 2 8 9 18 9 18 4 10 4 10 3 9 3 9 3 8 3 8 6 18 6 18 22 23 24 22 23 24 4 25 4 25 28 29 30 28 29 30 0.0031 -179.9734 -179.9991 0.0244 0.0129 -179.997 -179.9849 0.0052 -120.0871 -0.1774 119.7536 59.9103 179.8201 -60.249 0.0249 179.954 -0.0229 179.9881 -0.0001 179.9996 -0.0097 -179.9961 179.9681 -0.0385 0.0281 -179.9881 0.0426 -179.9691 179.9797 -0.032 -0.0173 -179.956 179.962 0.0233 179.9723 -0.0291 -0.0005 179.9981 0.0369 -179.9567 179.9613 -0.0323 0.0254 -179.9743 -179.9814 0.0189 -179.995 0.0047 -0.0082 179.9914 -0.0138 179.9876 179.9991 0.0006 60.3791 179.985 -60.4148 -119.6334 -0.0276 119.5726 -0.0048 -179.9875 179.9812 -0.0015 -119.8332 -0.1471 119.5354 60.1802 179.8662 -60.4513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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= 8256 NPrTT= 42591 LenC2= 7498 LenP2D= 25107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.79D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00786 0.00909 0.01073 0.01577 0.01638 0.01702 0.02060 0.02068 0.02105 0.02112 0.02133 0.02150 0.02155 0.02172 0.02279 0.02298 0.02298 0.02379 0.02383 0.02406 0.02422 0.07152 0.07249 0.07302 0.07338 0.07442 0.07620 0.13134 0.15678 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16066 0.16187 0.16384 0.21396 0.23313 0.23525 0.24375 0.25000 0.25000 0.25000 0.25000 0.25000 0.25097 0.25279 0.28614 0.32809 0.33510 0.34218 0.34228 0.34240 0.34268 0.34286 0.34316 0.34446 0.34484 0.34709 0.35056 0.35492 0.35621 0.39002 0.40543 0.41832 0.43392 0.45108 0.45150 0.45225 0.45884 0.46523 0.47780 0.48726 0.49931 0.51142 0.52135 0.54262 0.55362 0.57823 0.62316 RFO step: Lambda=-1.34020933D-06. 1 2 0.00051046 0.00000025 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.67042 2.65826 2.76144 2.65910 2.54734 2.62649 2.55514 2.61750 2.54429 2.60681 1.91632 1.91969 2.69483 2.67650 2.70212 2.75933 2.73369 2.65019 2.86198 2.07185 2.09146 2.07996 2.09148 2.08767 2.08644 2.08767 2.72070 2.85815 2.07301 2.09065 2.08076 2.09069 1.85021 2.22857 2.20441 1.81875 2.06149 2.03761 2.14631 2.04233 2.09455 1.83559 2.29001 2.15758 1.93958 2.27396 2.06965 2.11701 2.10957 2.05660 2.07652 2.08664 2.12002 2.09823 2.05926 2.12570 2.08032 2.12024 2.08263 1.98064 2.13106 2.17148 1.94268 1.91005 1.94296 1.88037 1.90514 1.88054 1.93842 1.93887 1.93842 1.89848 1.84839 1.89846 2.10545 2.06507 2.11266 2.15401 2.03398 2.09519 1.94322 1.91054 1.94312 1.89832 1.86925 1.89812 -0.00016 3.14149 3.14158 0.00005 0.00009 -3.14157 3.14154 -0.00012 -2.07977 -0.00328 2.07360 1.06200 3.13849 -1.06782 -0.00012 3.14155 0.00002 -3.14151 -0.00001 -3.14158 0.00006 -3.14144 3.14159 0.00005 0.00001 -3.14159 0.00106 -3.14061 -3.14147 0.00005 0.00018 -3.14149 -3.14147 0.00006 3.14146 -0.00016 -0.00006 3.14150 -0.00005 3.14149 -3.14155 -0.00001 -0.00005 3.14152 -3.14159 -0.00002 3.14158 0.00001 0.00000 -3.14157 0.00003 -3.14154 -3.14157 0.00005 1.02584 3.14135 -1.02635 -2.11575 -0.00023 2.11525 -0.00006 3.14153 3.14143 -0.00016 -2.10178 -0.00231 2.09684 1.03991 3.13938 -1.04466 0.00001 -0.00035 -0.00001 -0.00008 0.00007 0.00015 -0.00022 0.00013 -0.00013 -0.00001 0.00005 -0.00001 -0.00006 0.00004 0.00006 -0.00043 -0.00029 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00006 0.00000 0.00013 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00007 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00007 -0.00011 -0.00002 0.00007 -0.00005 -0.00004 0.00012 -0.00008 -0.00017 0.00005 0.00012 0.00009 0.00005 -0.00014 0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00011 -0.00013 -0.00006 0.00005 0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00003 -0.00003 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 0.00000 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-0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00005 -0.00003 0.00001 0.00006 0.00016 -0.00062 0.00001 -0.00011 0.00021 0.00029 -0.00026 0.00032 -0.00002 0.00002 0.00013 -0.00004 0.00007 0.00012 0.00024 -0.00092 -0.00059 0.00010 0.00000 -0.00008 0.00003 -0.00001 0.00003 0.00001 0.00022 0.00001 0.00023 -0.00004 0.00002 0.00004 0.00004 0.00004 0.00025 -0.00015 -0.00009 0.00042 0.00006 0.00005 0.00032 0.00047 -0.00078 0.00004 0.00019 -0.00023 -0.00039 0.00051 -0.00012 -0.00046 0.00012 0.00034 0.00040 0.00019 -0.00060 -0.00001 0.00021 -0.00020 -0.00019 0.00014 0.00006 -0.00032 0.00015 0.00017 -0.00004 -0.00043 -0.00003 0.00023 0.00005 0.00024 0.00009 -0.00013 0.00009 -0.00024 0.00043 -0.00023 0.00003 0.00050 -0.00053 -0.00025 0.00025 0.00000 -0.00002 0.00020 -0.00003 -0.00020 0.00023 -0.00019 0.00008 -0.00002 0.00006 -0.00003 0.00006 -0.00001 0.00007 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 0.00021 0.00009 -0.00017 -0.00009 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00017 0.00009 0.00008 0.00000 -0.00018 -0.00007 -0.00010 0.00001 0.00010 0.00005 -0.00001 -0.00006 0.00007 0.00013 -0.00006 -0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00005 -0.00001 0.00004 0.00035 0.00003 -0.00030 0.00036 0.00003 -0.00029 -0.00001 -0.00001 0.00000 0.00000 0.00017 0.00004 -0.00009 0.00016 0.00003 -0.00009 0.00010 -0.00102 -0.00015 -0.00006 0.00017 0.00051 -0.00063 0.00038 -0.00056 0.00001 0.00008 0.00000 -0.00024 0.00003 0.00003 -0.00143 -0.00074 0.00015 -0.00008 -0.00015 0.00000 -0.00007 0.00000 -0.00001 0.00013 -0.00001 0.00053 -0.00017 0.00000 -0.00001 0.00001 -0.00001 0.00025 -0.00006 -0.00018 0.00001 -0.00009 0.00006 0.00040 0.00014 -0.00054 -0.00011 0.00007 0.00004 -0.00011 0.00049 -0.00039 -0.00071 0.00019 0.00052 0.00026 0.00028 -0.00053 0.00003 0.00005 -0.00008 -0.00035 0.00011 0.00024 -0.00004 0.00031 -0.00027 -0.00007 -0.00019 -0.00005 0.00013 0.00006 0.00013 0.00012 0.00006 0.00011 -0.00038 0.00045 -0.00037 0.00011 0.00063 -0.00074 -0.00030 0.00052 -0.00022 -0.00015 0.00048 -0.00015 -0.00025 0.00029 -0.00024 0.00006 -0.00002 0.00005 -0.00003 0.00005 -0.00002 0.00006 0.00000 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00006 0.00017 0.00007 -0.00013 -0.00007 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00018 0.00011 0.00009 0.00002 -0.00014 -0.00006 -0.00007 0.00002 0.00008 0.00004 -0.00001 -0.00005 0.00005 0.00010 -0.00005 -0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00039 0.00003 -0.00032 0.00040 0.00004 -0.00031 -0.00001 -0.00002 -0.00001 -0.00002 0.00014 0.00005 -0.00004 0.00013 0.00004 -0.00004 2.67052 2.65724 2.76129 2.65904 2.54751 2.62700 2.55451 2.61788 2.54374 2.60682 1.91640 1.91969 2.69459 2.67653 2.70215 2.75791 2.73294 2.65033 2.86190 2.07170 2.09146 2.07990 2.09147 2.08766 2.08656 2.08767 2.72123 2.85798 2.07301 2.09064 2.08077 2.09068 1.85046 2.22850 2.20422 1.81877 2.06140 2.03767 2.14671 2.04247 2.09401 1.83548 2.29009 2.15762 1.93947 2.27445 2.06926 2.11630 2.10976 2.05712 2.07678 2.08691 2.11949 2.09826 2.05931 2.12562 2.07997 2.12035 2.08287 1.98060 2.13138 2.17121 1.94261 1.90987 1.94291 1.88050 1.90520 1.88067 1.93853 1.93893 1.93853 1.89810 1.84884 1.89808 2.10557 2.06570 2.11192 2.15371 2.03450 2.09497 1.94307 1.91102 1.94297 1.89806 1.86954 1.89788 -0.00010 3.14147 -3.14156 0.00001 0.00014 -3.14158 -3.14159 -0.00012 -2.07981 -0.00333 2.07356 1.06194 3.13842 -1.06788 0.00004 -3.14157 -0.00011 -3.14157 -0.00001 3.14158 0.00006 -3.14143 -3.14157 0.00003 0.00002 -3.14157 0.00124 -3.14049 -3.14138 0.00007 0.00004 -3.14154 -3.14154 0.00007 3.14154 -0.00012 -0.00008 3.14145 0.00000 3.14159 3.14158 -0.00002 -0.00004 3.14156 3.14156 -0.00003 -3.14156 0.00003 0.00004 -3.14155 0.00002 -3.14150 -3.14158 0.00008 1.02623 3.14139 -1.02667 -2.11535 -0.00019 2.11494 -0.00007 3.14152 3.14142 -0.00017 -2.10164 -0.00227 2.09680 1.04005 3.13942 -1.04469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000069 0.002123 0.000511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267684e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 13 13 13 14 14 14 15 15 16 17 17 17 6 12 13 7 12 10 15 8 16 12 26 27 7 11 8 10 10 11 14 18 19 20 21 22 23 24 16 17 25 28 29 30 1.4131 1.4067 1.4613 1.4071 1.348 1.3899 1.3521 1.3851 1.3464 1.3795 1.0141 1.0159 1.426 1.4163 1.4299 1.4602 1.4466 1.4024 1.5145 1.0964 1.1068 1.1007 1.1068 1.1047 1.1041 1.1048 1.4397 1.5125 1.097 1.1063 1.1011 1.1063 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 12 7 10 8 12 12 26 1 1 7 2 2 6 4 4 7 10 10 11 3 3 8 6 6 9 1 1 2 1 1 1 19 19 20 9 9 9 22 22 23 3 3 16 4 4 15 15 15 15 28 28 29 1 1 1 2 3 4 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 13 13 12 15 16 26 27 27 7 11 11 6 8 8 7 10 10 11 14 14 8 9 9 9 18 18 2 5 5 19 20 21 20 21 21 22 23 24 23 24 24 16 17 17 15 25 25 28 29 30 29 30 30 106.0093 127.6875 126.3032 104.2069 118.1148 116.7464 122.9745 117.0167 120.0088 105.1718 131.2081 123.6201 111.1297 130.2881 118.5823 121.2959 120.8697 117.8344 118.9761 119.5556 121.4683 120.2197 117.9866 121.7937 119.1934 121.4809 119.3256 113.4823 122.1009 124.4167 111.3072 109.4381 111.3237 107.7373 109.1563 107.7471 111.063 111.0892 111.0632 108.7747 105.9048 108.7735 120.6336 118.3198 121.0467 123.4159 116.5386 120.0456 111.3382 109.4657 111.3326 108.7655 107.1001 108.7542 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 13 13 6 6 13 13 6 6 6 12 12 12 12 12 7 7 15 15 10 10 16 16 8 8 26 26 27 27 1 1 11 11 1 1 7 7 2 2 6 6 4 4 7 7 11 11 14 14 10 10 14 14 10 10 10 11 11 11 3 3 17 17 3 3 3 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 12 12 12 12 13 13 13 13 13 13 7 7 12 12 10 10 15 15 8 8 16 16 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 7 11 7 11 2 5 2 5 19 20 21 19 20 21 6 8 1 5 8 9 16 17 7 10 15 25 1 2 1 2 2 8 2 8 9 18 9 18 4 10 4 10 3 9 3 9 3 8 3 8 6 18 6 18 22 23 24 22 23 24 4 25 4 25 28 29 30 28 29 -0.009 179.9943 -180.0007 0.0026 0.0052 -179.9986 -180.003 -0.0067 -119.1619 -0.1879 118.8084 60.848 179.822 -61.1817 -0.0071 -180.0024 0.0011 -179.9951 -0.0005 180.001 0.0034 -179.9911 -180.0004 0.0026 0.0003 -179.9998 0.0605 -179.9436 -179.9931 0.0028 0.0102 -179.9939 -179.9927 0.0032 179.9926 -0.0092 -0.0037 179.9946 -0.0028 179.9943 180.0022 -0.0006 -0.0026 179.9958 180.0002 -0.0013 -180.0007 0.0008 -0.0002 -179.9987 0.0016 -179.9967 -179.9989 0.0028 58.7762 179.9862 -58.8054 -121.2233 -0.0134 121.1951 -0.0035 179.9967 179.9908 -0.009 -120.4229 -0.1326 120.1401 59.5827 179.873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:14,17,13,11,16,9,15,6,10,7,8,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s4s7;;s3s8s9;s6s9;s1s2s5;s1;s9;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221758 0.000000 5.463366 4.898915 0.000000 4.525768 2.918915 2.802114 0.000000 2.351072 2.403700 7.129283 5.319791 0.000000 1.370774 2.276891 4.125143 3.617873 3.490391 0.000000 2.184121 1.377537 3.659516 2.349954 3.470120 1.390541 0.000000 3.517759 2.531242 2.374175 1.350838 4.829044 2.407141 1.407981 0.000000 3.717177 4.145943 2.394106 3.669238 5.844118 2.379788 2.784200 2.410228 0.000000 4.122911 3.765014 1.344895 2.423283 5.876992 2.780312 2.437978 1.405425 1.394478 0.000000 2.528118 3.603335 3.683960 4.176045 4.818054 1.392549 2.446671 2.826680 1.401946 2.452293 0.000000 1.366852 1.314079 5.788890 4.164075 1.354180 2.211214 2.137192 3.523581 4.520117 4.525265 3.586401 0.000000 1.446803 3.615281 6.586900 5.945185 2.899569 2.505581 3.595269 4.861623 4.531232 5.247613 3.153868 2.515135 0.000000 5.000074 5.641163 2.852905 4.925877 7.236074 3.745876 4.282556 3.787201 1.498476 2.503375 2.482084 5.942375 5.556346 0.000000 6.129792 5.072809 1.350070 2.375601 7.445311 4.891450 4.068015 2.660037 3.604703 2.305583 4.757228 6.169028 7.396934 4.202827 0.000000 5.744524 4.261105 2.385837 1.344409 6.663347 4.692435 3.564554 2.285413 4.099582 2.706926 4.954708 5.490170 7.126759 5.059162 1.374957 0.000000 7.607710 6.535426 2.426742 3.733295 8.920137 6.346560 5.557174 4.149206 4.820829 3.658916 6.087088 7.653841 8.850235 5.076604 1.489188 2.486253 0.000000 2.888569 4.444541 4.565974 5.260095 5.237026 2.168882 3.430079 3.910854 2.174340 3.434999 1.084175 4.157296 2.990886 2.693567 5.729822 6.016518 6.992186 0.000000 2.069942 3.988433 7.226337 6.451115 2.890777 3.190366 4.147555 5.440325 5.226248 5.896265 3.881050 2.817788 1.093252 6.243600 7.991223 7.660255 9.447236 3.706483 0.000000 2.098314 4.306545 6.408606 6.246732 3.961242 2.632284 3.949398 5.027745 4.150962 5.115252 2.755816 3.391627 1.090898 4.934325 7.377525 7.310611 8.773771 2.249057 1.781654 0.000000 2.069666 3.989306 7.223780 6.450483 2.894804 3.188274 4.146481 5.438881 5.222972 5.893786 3.877707 2.819582 1.093102 6.239763 7.989270 7.659129 9.445146 3.702528 1.798607 1.781795 0.000000 5.644710 6.134450 2.844171 5.141622 7.822842 4.377707 4.779280 4.132137 2.141173 2.811553 3.202498 6.520353 6.242018 1.095115 4.129421 5.106187 4.826013 3.445598 7.032645 5.639894 6.796676 0.000000 5.038132 6.083585 3.933931 5.807430 7.368283 3.958231 4.793229 4.572770 2.162926 3.424437 2.570533 6.156628 5.304928 1.095347 5.281488 6.072006 6.170008 2.314129 5.977192 4.512584 5.972882 1.765255 0.000000 5.644206 6.134157 2.844707 5.141586 7.822275 4.377465 4.779279 4.132193 2.141202 2.811776 3.202167 6.519905 6.241309 1.095226 4.129906 5.106432 4.826601 3.445063 6.800058 5.638180 7.028638 1.785900 1.765321 0.000000 6.586555 4.871616 3.375294 2.060788 7.228903 5.635731 4.408778 3.254185 5.182482 3.790314 6.002476 6.161593 8.003620 6.121765 2.159951 1.083481 2.736270 7.072785 8.496488 8.267421 8.495790 6.124544 7.146319 6.124751 0.000000 2.609411 3.313242 7.829865 6.225265 1.014877 3.929210 4.210187 5.609046 6.306697 6.530917 5.133241 2.092134 2.606528 7.609184 8.259841 7.561779 9.745481 5.352069 2.424508 3.694747 2.429273 8.230697 7.599230 8.230160 8.178447 0.000000 3.279240 2.702430 7.595474 5.480850 1.015070 4.281396 3.980690 5.232993 6.564169 6.418073 5.653566 2.070230 3.914464 8.004768 7.744354 6.813764 9.184750 6.162313 3.848490 4.975199 3.852482 8.555716 8.222294 8.555251 7.239800 1.716366 0.000000 8.105402 6.907944 3.149576 4.072476 9.293158 6.887688 6.023847 4.643327 5.483837 4.295364 6.706575 8.066293 9.377685 5.779239 2.133357 2.799224 1.094616 7.628219 10.036733 9.347716 9.874026 5.379857 6.862251 5.668191 2.789409 10.146793 9.496525 0.000000 7.956346 7.154550 2.509009 4.516335 9.488308 6.629878 6.042157 4.659331 4.778684 3.851998 6.140079 8.176533 9.095690 4.702627 2.141653 3.394274 1.094939 6.932614 9.720847 8.887997 9.717814 4.353137 5.764084 4.354890 3.796195 10.250874 9.846429 1.770957 0.000000 8.104616 6.908360 3.147710 4.073432 9.293312 6.886715 6.023773 4.643144 5.481672 4.293910 6.704708 8.066259 9.376439 5.776117 2.133242 2.800878 1.094594 7.625952 9.874802 9.345394 10.034216 5.664742 6.859106 5.376492 2.792563 10.146745 9.497207 1.782906 1.770954 0.000000 1.0149084 0.3245439 0.2470717 -9.99369 -9.95431 -9.93102 -9.92830 -9.92219 -9.92184 -9.91732 -9.90973 -9.90590 -9.90042 -9.87798 -9.87138 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 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0.0331 3.9412 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 0 214.1618999999999 AuxInfo=1/0/N:14,17,13,11,16,9,15,6,10,7,8,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s4s7;;s3s8s9;s6s9;s1s2s5;s1;s9;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303696 0.000000 5.573397 5.031758 0.000000 4.704962 3.061294 2.870440 0.000000 2.438052 2.412891 7.268412 5.470693 0.000000 1.413128 2.336736 4.183727 3.735184 3.575397 0.000000 2.255069 1.407135 3.751336 2.453740 3.517996 1.426045 0.000000 3.607231 2.574250 2.471197 1.385123 4.890701 2.455465 1.429900 0.000000 3.797537 4.277415 2.431347 3.801515 5.982420 2.431146 2.890195 2.539796 0.000000 4.184628 3.836833 1.389879 2.475104 5.960316 2.794203 2.475175 1.460177 1.446605 0.000000 2.576834 3.687087 3.706973 4.280261 4.931569 1.416341 2.505244 2.895345 1.402418 2.454602 0.000000 1.406690 1.347995 5.911318 4.327499 1.379467 2.252148 2.174434 3.582925 4.623515 4.588280 3.649769 0.000000 1.461291 3.703760 6.712547 6.140677 3.004937 2.580152 3.687226 4.977409 4.627132 5.334264 3.240849 2.558944 0.000000 5.115142 5.791009 2.847306 5.033535 7.410536 3.835151 4.404328 3.914732 1.514495 2.558855 2.545189 6.074586 5.698625 0.000000 6.287210 5.249333 1.352119 2.453691 7.627207 4.984660 4.190654 2.762848 3.663715 2.351845 4.806004 6.342176 7.564628 4.198899 0.000000 5.898298 4.401450 2.425883 1.346382 6.813291 4.779649 3.653821 2.325915 4.187326 2.740724 5.017317 5.643745 7.295049 5.108973 1.439731 0.000000 7.784840 6.737447 2.460911 3.824065 9.127476 6.459782 5.703102 4.274915 4.891032 3.736749 6.151332 7.851906 9.034943 5.068070 1.512467 2.570304 0.000000 2.922658 4.532916 4.590029 5.376630 5.360535 2.197704 3.496414 3.991674 2.162162 3.450396 1.096377 4.219021 3.066140 2.750583 5.778342 6.087951 7.050888 0.000000 2.129699 4.123946 7.386523 6.694131 3.043658 3.297883 4.280803 5.594761 5.345820 6.016269 3.987361 2.911957 1.106753 6.399881 8.201584 7.876395 9.674071 3.788706 0.000000 2.101750 4.393766 6.510208 6.424950 4.070092 2.692704 4.035809 5.139832 4.221330 5.188214 2.830488 3.434179 1.100670 5.060306 7.514173 7.455446 8.924201 2.316118 1.782867 0.000000 2.129908 4.125255 7.383937 6.693598 3.048126 3.296192 4.280315 5.593590 5.342473 6.013859 3.984005 2.914260 1.106762 6.395784 8.199635 7.875349 9.671942 3.784477 1.803808 1.782985 0.000000 5.777516 6.287757 2.811773 5.225542 8.007462 4.478288 4.902248 4.250585 2.171817 2.862250 3.280382 6.664286 6.407401 1.104746 4.086372 5.126378 4.769203 3.527972 7.209641 5.792286 6.981491 0.000000 5.157979 6.245039 3.938609 5.935262 7.562449 4.060579 4.927138 4.709972 2.171650 3.482768 2.649077 6.298362 5.455381 1.104094 5.290597 6.137377 6.167576 2.389262 6.133000 4.649353 6.128365 1.795726 0.000000 5.777307 6.287793 2.812167 5.225802 8.007342 4.478173 4.902270 4.250740 2.171822 2.862452 3.280229 6.664197 6.407083 1.104750 4.086781 5.126739 4.769599 3.527734 6.985594 5.790894 7.205743 1.763477 1.795715 0.000000 6.785213 5.056566 3.411189 2.082294 7.428720 5.757845 4.531271 3.312401 5.284230 3.837627 6.089907 6.366556 8.214587 6.172014 2.204033 1.096990 2.790576 7.168125 8.760776 8.448651 8.760107 6.137171 7.215246 6.137564 0.000000 2.700528 3.332592 7.985979 6.388927 1.014072 4.037004 4.276795 5.692580 6.465808 6.635356 5.277127 2.110449 2.733670 7.814728 8.452604 7.721705 9.962303 5.511106 2.589980 3.833534 2.594974 8.449301 7.828997 8.449288 8.383849 0.000000 3.331054 2.611037 7.638966 5.516403 1.015856 4.298770 3.933233 5.185268 6.626920 6.407362 5.700989 2.051343 4.018005 8.101618 7.827710 6.857235 9.294794 6.235278 4.019076 5.074890 4.023560 8.656509 8.349697 8.656433 7.336882 1.758047 0.000000 8.310689 7.132032 3.202563 4.171474 9.525354 7.025898 6.190012 4.781031 5.578306 4.390648 6.795848 8.291415 9.590792 5.793637 2.174679 2.891170 1.106324 7.712747 10.292308 9.525808 10.133445 5.345800 6.882917 5.631689 2.847889 10.387561 9.630698 0.000000 8.090392 7.327646 2.525420 4.599413 9.662926 6.707525 6.162322 4.773687 4.809200 3.913471 6.167196 8.336649 9.235552 4.651780 2.147069 3.469123 1.101093 6.949467 9.897437 8.993580 9.894357 4.254744 5.712919 4.256097 3.849726 10.436085 9.927726 1.794468 0.000000 8.309895 7.132436 3.200885 4.172616 9.525539 7.024894 6.189785 4.780885 5.576261 4.389322 6.794091 8.291364 9.589626 5.790783 2.174625 2.892892 1.106345 7.710664 10.134320 9.523568 10.289818 5.628740 6.880007 5.342634 2.851159 10.387626 9.631330 1.779818 1.794358 0.000000 0.9788449 0.3097766 0.2363654 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= 190 190 190 190 190 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 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= 42591 LenC2= 7439 LenP2D= 24807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.05D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.586028754301 -737.645808221118 -0.059779466817 -737.803820209940 -0.158011988822 -737.810998362529 -0.007178152589 -737.853231461696 -0.042233099167 -737.854797340058 -0.001565878363 -737.854920416829 -0.000123076770 -737.854945232387 -0.000024815558 -737.854954519118 -0.000009286731 -737.854834809690 0.000119709428 -737.854835043707 -0.000000234017 -737.854835083749 -0.000000040043 -737.854835280117 -0.000000196367 -737.854835304506 -0.000000024389 -737.854835305337 -0.000000000831 -737.854835305467 -0.000000000130 -737.854835305479 -0.000000000013 -737.854835305 17 7.358771962639e+02 -4.050194488408e+03 1.410577897626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16096368e+00 -9.74657962e-01 3.43587576e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018971990 -0.034951515 -0.000050980 0.015302443 0.040241201 0.000055478 0.031201685 -0.008468560 -0.000002734 0.011137963 0.024295155 0.000041873 -0.029072244 0.020027025 0.000002085 0.002635747 -0.009595267 0.000024919 0.009990942 0.003772848 -0.000084887 -0.024945170 0.029468970 0.000007370 -0.019476379 -0.048869620 -0.000013470 -0.008042145 0.004268972 0.000019590 0.012773020 0.002193786 0.000012685 -0.010898207 -0.000992301 -0.000018003 -0.001510252 0.007572105 -0.000037485 0.002505823 -0.004503994 -0.000051269 0.027581009 -0.037525877 0.000016987 -0.026591568 0.032865139 -0.000040548 0.008291816 -0.003625866 0.000044279 -0.000291299 -0.007749264 0.000000434 -0.009037704 -0.004045284 -0.005455536 0.001319982 -0.004604109 -0.000005252 -0.009109100 -0.004094210 0.005542632 0.007988565 -0.001243138 0.001982005 -0.005189571 -0.003344903 0.000001549 0.007948594 -0.001241180 -0.001933596 0.006064118 0.006354114 -0.000001457 0.002162548 -0.003620764 0.000000745 0.006782149 0.001206025 -0.000006857 0.004923165 0.005307055 0.004096427 -0.000411040 -0.004381778 -0.000000402 0.004937101 0.005285234 -0.004146582 0.048869620 0.013426651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.880171383789 -737.880180990692 -0.000009606903 -737.880177510183 0.000003480509 -737.880182125413 -0.000004615230 -737.880182235587 -0.000000110174 -737.880182246930 -0.000000011344 -737.880182249380 -0.000000002450 -737.880182249758 -0.000000000378 -737.880182249791 -0.000000000033 -737.880182249780 0.000000000011 -737.880182250 10 7.344118178104e+02 -3.999772228555e+03 1.386285133778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -14.060097 -14.027358 -13.995831 -13.993901 -13.975367 -10.000564 -9.959418 -9.941037 -9.939615 -9.935107 -9.932524 -9.926902 -9.922531 -9.911050 -9.910077 -9.886405 -9.879208 -0.947727 -0.883892 -0.844868 -0.822992 -0.813608 -0.762396 -0.700640 -0.685239 -0.671695 -0.639880 -0.611738 -0.588697 -0.574014 -0.540582 -0.527805 -0.495655 -0.494998 -0.463714 -0.461832 -0.438293 -0.437621 -0.425378 -0.398928 -0.389271 -0.384570 -0.373708 -0.373343 -0.367640 -0.358977 -0.342512 -0.338554 -0.335011 -0.325832 -0.313988 -0.300630 -0.281757 -0.255123 -0.237637 -0.226174 -0.212175 -0.202863 -0.177311 -0.167544 -0.079654 -0.041327 -0.009691 0.028673 0.032982 0.049125 0.064395 0.087663 0.095216 0.104557 0.110637 0.110934 0.119824 0.131602 0.137630 0.139773 0.154455 0.158444 0.164094 0.167785 0.182906 0.186218 0.194620 0.196448 0.202419 0.211998 0.224732 0.227726 0.237473 0.243830 0.248426 0.253554 0.263843 0.266013 0.273329 0.274982 0.286018 0.290208 0.294619 0.298749 0.315900 0.324474 0.329931 0.338055 0.338327 0.344979 0.366918 0.371618 0.375500 0.383029 0.396838 0.405577 0.406493 0.411871 0.425821 0.430873 0.437436 0.444219 0.445119 0.446125 0.469166 0.476746 0.486946 0.506183 0.520536 0.530991 0.535552 0.542125 0.577494 0.584206 0.596548 0.609181 0.617444 0.634610 0.641740 0.656009 0.690556 0.692950 0.696472 0.719599 0.745772 0.751316 0.772137 0.785306 0.822816 0.848884 0.869138 0.878246 0.899629 0.907447 0.913172 0.934933 0.949844 0.963803 0.976755 1.003538 1.018280 1.035366 1.061571 1.066948 1.084793 1.092523 1.103931 1.106206 1.140341 1.154557 1.178294 1.189461 1.211280 1.247773 1.275871 1.294779 1.349262 1.368537 1.388351 1.410822 1.505974 1.527148 1.557160 22.313070 22.419891 22.469407 22.523391 22.596350 22.614656 22.623686 22.654900 22.659921 22.684745 22.744769 22.808894 31.457121 31.504168 31.548370 31.579024 31.581297 22.045257 22.046661 22.045796 22.045426 22.046843 15.956592 15.957413 15.953169 15.955928 15.953294 15.953579 15.954239 15.951912 15.954048 15.955027 15.955464 15.955804 1.800256 1.780725 1.958516 1.982474 2.031348 1.586444 1.647198 1.663276 1.598599 1.604022 1.593072 1.641062 1.634539 1.549355 1.700489 1.524470 1.515528 1.569131 1.491265 1.055032 1.443902 1.439352 1.638694 0.990855 1.247486 1.065450 1.374775 1.499942 0.986977 1.275954 1.107270 1.229303 1.434999 1.495217 1.252431 1.412494 1.418091 1.453207 1.926612 1.932195 1.477264 1.921422 1.568763 1.758168 1.590701 1.756209 1.912475 1.257994 1.889346 1.526008 1.221010 1.256784 1.277791 1.163086 1.127413 1.490954 1.075942 1.371071 1.951783 1.179777 1.314393 1.302917 1.658339 1.740643 1.007109 1.408384 1.139354 1.222750 1.636130 1.354582 1.476129 1.862843 1.067546 1.550665 1.294281 1.982527 1.368896 1.883935 1.950734 1.149088 1.336400 1.499671 2.122522 1.344359 1.605745 1.790238 1.364869 2.357833 2.053297 2.138720 1.362781 2.465197 2.042664 2.492130 1.399178 2.028285 1.825238 2.282434 1.512679 2.048505 2.244218 1.656566 2.381759 2.293395 2.518060 2.617495 1.586024 3.245338 3.122206 1.781822 2.700234 2.185225 1.770594 2.007776 2.321557 2.958666 1.994821 3.322272 2.500673 2.433688 2.169035 2.349731 2.161604 2.036572 2.030231 2.297646 2.590289 2.601148 2.646438 2.475261 2.935669 2.880703 3.023290 2.827111 2.974167 2.605706 2.829591 2.883064 2.536025 2.617074 2.530232 2.643925 2.527211 2.592478 2.533400 2.796382 2.834215 3.041460 2.739274 2.788135 2.920824 2.738947 2.825876 2.730024 2.821080 2.770988 3.114161 3.234433 4.024414 4.212569 4.092561 4.153210 57.413283 57.415412 57.400305 57.392688 57.409688 57.407148 57.412729 57.383471 57.393554 57.395887 57.399010 57.384492 80.072317 80.072363 80.068208 80.067148 80.067931 7.344118178104D+02 PT1105S 2017-07-20T21:12:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.210835 0.014900 0.028277 0.056888 -0.629787 0.389925 -0.134493 -0.037193 0.570093 -0.237659 -0.669113 0.074048 -0.673879 -0.829128 0.252980 -0.474569 -0.799641 0.240730 0.241584 0.253938 0.241864 0.239136 0.210504 0.239082 0.262409 0.330277 0.341557 0.227089 0.253807 0.227207 0.00000 -10.00056 -9.95942 -9.94104 -9.93961 -9.93511 -9.93252 -9.92690 -9.92253 -9.91105 -9.91008 -9.88641 -9.87921 -0.94773 -0.88389 -0.84487 -0.82299 -0.81361 -0.76240 -0.70064 -0.68524 -0.67169 -0.63988 -0.61174 -0.58870 -0.57401 -0.54058 -0.52781 -0.49565 -0.49500 -0.46371 -0.46183 -0.43829 -0.43762 -0.42538 -0.39893 -0.38927 -0.38457 -0.37371 -0.37334 -0.36764 -0.35898 -0.34251 -0.33855 -0.33501 -0.32583 -0.31399 -0.30063 -0.28176 -0.25512 -0.23764 -0.22617 -0.21218 -0.20286 -0.17731 -0.16754 -0.07965 -0.04133 -0.00969 0.02867 0.03298 0.04913 0.06440 0.08766 0.09522 0.10456 0.11064 0.11093 0.11982 0.13160 0.13763 0.13977 0.15445 0.15844 0.16409 0.16778 0.18291 0.18622 0.19462 0.19645 0.20242 0.21200 0.22473 0.22773 0.23747 0.24383 0.24843 0.25355 0.26384 0.26601 0.27333 0.27498 0.28602 0.29021 0.29462 0.29875 0.31590 0.32447 0.32993 0.33805 0.33833 0.34498 0.36692 0.37162 0.37550 0.38303 0.39684 0.40558 0.40649 0.41187 0.42582 0.43087 0.43744 0.44422 0.44512 0.44612 0.46917 0.47675 0.48695 0.50618 0.52054 0.53099 0.53555 0.54213 0.57749 0.58421 0.59655 0.60918 0.61744 0.63461 0.64174 0.65601 0.69056 0.69295 0.69647 0.71960 0.74577 0.75132 0.77214 0.78531 0.82282 0.84888 0.86914 0.87825 0.89963 0.90745 0.91317 0.93493 0.94984 0.96380 0.97676 1.00354 1.01828 1.03537 1.06157 1.06695 1.08479 1.09252 1.10393 1.10621 1.14034 1.15456 1.17829 1.18946 1.21128 1.24777 1.27587 1.29478 1.34926 1.36854 1.38835 1.41082 1.50597 1.52715 1.55716 22.31307 22.41989 22.46941 22.52339 22.59635 22.61466 22.62369 22.65490 22.65992 22.68474 22.74477 22.80889 31.45712 31.50417 31.54837 31.57902 31.58130 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15913 0.83109 0.82034 0.70244 0.96670 0.95894 1.17614 0.09437 0.09588 0.43271 1.15977 0.83031 0.88399 0.76291 0.88119 1.10725 0.93224 -0.08966 0.26606 0.30530 1.15978 0.83024 0.88868 0.76519 0.98455 1.11250 0.81861 0.00143 0.15445 0.28655 1.15982 0.83020 0.89464 0.76647 0.99706 1.10692 0.79739 -0.05822 0.19445 0.26637 1.15899 0.83145 0.81297 0.72832 0.95378 0.98691 1.22975 0.16004 0.20970 0.55752 1.17430 0.81392 0.75894 0.30775 0.79617 0.95895 0.84985 -0.10055 -0.16018 0.21866 1.17428 0.81384 0.75562 0.45518 0.92046 0.85728 0.83384 -0.03608 0.11077 0.22441 1.17432 0.81384 0.76041 0.40750 0.92053 0.87289 0.80024 -0.08033 0.10328 0.22844 1.17438 0.81389 0.75407 0.40981 0.91033 0.89816 0.77192 -0.27284 -0.18494 0.20160 1.17435 0.81384 0.75820 0.44532 0.85901 0.92572 0.79909 0.09828 0.12341 0.22916 1.17432 0.81402 0.74495 0.55107 0.92306 0.91592 0.79733 0.22832 0.20481 0.26697 1.17436 0.81425 0.77901 0.19542 0.88633 0.81787 0.84434 -0.00832 0.19435 0.18603 1.17421 0.81441 0.73128 0.72395 0.85962 0.88407 0.95864 0.14916 0.16827 0.20148 1.17418 0.81429 0.72441 0.72103 0.92578 0.87413 0.93293 0.21416 0.19045 0.24804 1.17443 0.81413 0.77241 0.35309 0.91803 0.88111 0.75249 -0.12940 0.01705 0.21864 1.17439 0.81413 0.76701 0.51407 0.88025 0.95040 0.76227 0.13618 0.20841 0.22563 1.17419 0.81431 0.72451 0.72889 0.86764 0.94794 0.92126 0.15130 0.25126 0.20914 0.51551 0.25306 0.50958 0.24881 0.51059 0.23682 0.50958 0.24865 0.50693 0.25080 0.51325 0.28113 0.50693 0.25081 0.51609 0.24000 0.49358 0.17885 0.48558 0.17021 0.50680 0.26542 0.50697 0.24304 0.50678 0.26535 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.237737 -0.039350 -0.001965 0.044898 -0.629438 0.382210 -0.109591 -0.001111 0.523618 -0.226377 -0.620768 0.116361 -0.665078 -0.819393 0.228015 -0.432733 -0.790415 0.231427 0.241606 0.252586 0.241769 0.242272 0.205614 0.242260 0.243902 0.327575 0.344208 0.227781 0.249990 0.227867 0.00000 -2.04051450e+00 -1.07595056e+00 1.29313698e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1865 -2.7348 0.0003 5.8633 -58.0614 -99.0418 -102.6295 6.4331 -0.0070 0.0019 28.5162 -12.4642 -16.0520 6.4331 -0.0070 0.0019 -136.2087 -10.3341 0.0282 -19.5062 44.4378 0.0262 6.1640 3.1925 0.0086 -0.0113 -3384.3598 -1461.5701 -125.5948 -29.2885 -0.1799 -24.7469 0.0148 -0.0826 -0.0320 -829.2988 -772.1942 -285.7442 0.0305 0.0274 6.9254 0 -737.8801822 6.995E-9 1.476E-4 21.201072,-9.2668311,-11.9342408,4.7828375,-0.0052292,0.0014332 C01 [X(C12H13N5)] -2.0405145 -1.0759506 0.0001293 @ 0.000020182 0.000413233 -0.000000633 0.000059903 -0.000070750 -0.000007613 0.000223193 0.000202481 0.000000360 0.000115484 0.000110966 -0.000001154 0.000200279 -0.000027353 -0.000003257 0.000009548 0.000007270 -0.000006030 -0.000092403 0.000231669 0.000008371 0.000257013 -0.000723905 0.000002844 0.000198567 0.000437193 -0.000000565 -0.000457971 0.000128558 0.000000322 -0.000040148 -0.000202080 -0.000001310 -0.000102389 -0.000397592 0.000005597 -0.000025773 -0.000050690 0.000000793 0.000040042 0.000075548 0.000000160 -0.000039307 -0.000418948 -0.000000893 -0.000138720 0.000210608 -0.000000579 -0.000066056 0.000107472 -0.000001308 0.000024458 0.000032989 0.000000775 -0.000000028 0.000016290 -0.000004001 0.000028437 0.000028247 -0.000000697 -0.000000098 0.000015240 0.000004174 -0.000035614 -0.000028015 0.000027706 -0.000011716 -0.000059914 0.000000023 -0.000035267 -0.000027279 -0.000027386 0.000016697 -0.000010571 0.000000580 -0.000082992 0.000049701 0.000003403 -0.000094854 -0.000006470 -0.000000976 -0.000007665 -0.000024520 0.000024760 0.000045603 0.000004481 0.000000130 -0.000008402 -0.000023859 -0.000023597 214.1618999999999 AuxInfo=1/0/N:14,17,13,11,16,9,15,6,10,7,8,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s4s7;;s3s8s9;s6s9;s1s2s5;s1;s9;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146563 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:14,17,13,11,16,9,15,6,10,7,8,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s4s7;;s3s8s9;s6s9;s1s2s5;s1;s9;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25708.inp" -scrdir="/scratch/" chk=000146563-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000725 0.000148 0.008335 0.001677 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.863045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.1950899094 196 460 196 60 60 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 0 214.1618999999999 AuxInfo=1/0/N:14,17,13,11,16,9,15,6,10,7,8,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s4s7;;s3s8s9;s6s9;s1s2s5;s1;s9;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303696 0.000000 5.573397 5.031759 0.000000 4.704962 3.061295 2.870439 0.000000 2.438052 2.412890 7.268412 5.470694 0.000000 1.413128 2.336736 4.183726 3.735184 3.575397 0.000000 2.255069 1.407135 3.751335 2.453740 3.517996 1.426045 0.000000 3.607230 2.574250 2.471197 1.385122 4.890701 2.455465 1.429899 0.000000 3.797537 4.277415 2.431347 3.801515 5.982420 2.431146 2.890195 2.539797 0.000000 4.184627 3.836834 1.389879 2.475104 5.960316 2.794203 2.475175 1.460178 1.446605 0.000000 2.576834 3.687087 3.706974 4.280261 4.931569 1.416341 2.505245 2.895346 1.402417 2.454602 0.000000 1.406690 1.347994 5.911318 4.327499 1.379467 2.252148 2.174435 3.582924 4.623515 4.588280 3.649769 0.000000 1.461291 3.703760 6.712547 6.140677 3.004938 2.580152 3.687226 4.977408 4.627131 5.334264 3.240848 2.558944 0.000000 5.115142 5.791009 2.847306 5.033534 7.410536 3.835151 4.404328 3.914732 1.514495 2.558855 2.545189 6.074586 5.698625 0.000000 6.287210 5.249333 1.352120 2.453691 7.627208 4.984660 4.190654 2.762849 3.663717 2.351845 4.806005 6.342176 7.564628 4.198899 0.000000 5.898297 4.401451 2.425883 1.346381 6.813291 4.779648 3.653820 2.325915 4.187327 2.740724 5.017318 5.643744 7.295049 5.108973 1.439732 0.000000 7.784840 6.737448 2.460911 3.824065 9.127476 6.459782 5.703102 4.274916 4.891033 3.736749 6.151332 7.851906 9.034943 5.068070 1.512467 2.570304 0.000000 2.922658 4.532916 4.590029 5.376630 5.360535 2.197703 3.496414 3.991675 2.162162 3.450396 1.096377 4.219021 3.066139 2.750583 5.778342 6.087951 7.050888 0.000000 2.129699 4.123946 7.386523 6.694131 3.043659 3.297884 4.280804 5.594761 5.345820 6.016269 3.987361 2.911958 1.106754 6.399881 8.201584 7.876395 9.674072 3.788706 0.000000 2.101751 4.393766 6.510208 6.424950 4.070093 2.692705 4.035810 5.139832 4.221329 5.188214 2.830487 3.434179 1.100670 5.060305 7.514173 7.455446 8.924201 2.316117 1.782867 0.000000 2.129909 4.125254 7.383937 6.693598 3.048126 3.296192 4.280316 5.593590 5.342472 6.013859 3.984005 2.914261 1.106762 6.395784 8.199635 7.875348 9.671942 3.784477 1.803808 1.782985 0.000000 5.777516 6.287757 2.811774 5.225542 8.007462 4.478288 4.902248 4.250586 2.171816 2.862250 3.280382 6.664286 6.407400 1.104745 4.086372 5.126378 4.769204 3.527972 7.209641 5.792285 6.981491 0.000000 5.157979 6.245040 3.938609 5.935262 7.562449 4.060579 4.927138 4.709973 2.171650 3.482768 2.649077 6.298362 5.455381 1.104094 5.290597 6.137377 6.167576 2.389263 6.133000 4.649353 6.128366 1.795726 0.000000 5.777307 6.287794 2.812167 5.225801 8.007342 4.478173 4.902270 4.250741 2.171823 2.862452 3.280230 6.664197 6.407083 1.104751 4.086781 5.126739 4.769599 3.527735 6.985594 5.790894 7.205744 1.763477 1.795715 0.000000 6.785212 5.056566 3.411188 2.082294 7.428720 5.757844 4.531271 3.312401 5.284230 3.837627 6.089907 6.366556 8.214587 6.172014 2.204032 1.096990 2.790576 7.168125 8.760777 8.448651 8.760107 6.137172 7.215246 6.137564 0.000000 2.700528 3.332591 7.985979 6.388927 1.014071 4.037004 4.276795 5.692579 6.465808 6.635356 5.277127 2.110449 2.733670 7.814728 8.452605 7.721704 9.962303 5.511105 2.589981 3.833535 2.594974 8.449301 7.828997 8.449288 8.383849 0.000000 3.331054 2.611037 7.638966 5.516404 1.015857 4.298771 3.933234 5.185268 6.626920 6.407363 5.700989 2.051344 4.018006 8.101618 7.827711 6.857235 9.294795 6.235278 4.019077 5.074891 4.023560 8.656510 8.349698 8.656433 7.336883 1.758047 0.000000 8.310688 7.132033 3.202563 4.171473 9.525354 7.025898 6.190011 4.781031 5.578307 4.390647 6.795848 8.291415 9.590792 5.793636 2.174679 2.891170 1.106324 7.712747 10.292308 9.525808 10.133444 5.345800 6.882917 5.631689 2.847888 10.387560 9.630698 0.000000 8.090392 7.327647 2.525420 4.599412 9.662926 6.707525 6.162321 4.773687 4.809200 3.913471 6.167196 8.336648 9.235551 4.651780 2.147068 3.469123 1.101093 6.949467 9.897437 8.993580 9.894357 4.254744 5.712919 4.256097 3.849726 10.436085 9.927727 1.794468 0.000000 8.309894 7.132436 3.200884 4.172615 9.525539 7.024893 6.189785 4.780885 5.576261 4.389321 6.794091 8.291364 9.589625 5.790783 2.174624 2.892892 1.106344 7.710664 10.134320 9.523567 10.289818 5.628740 6.880006 5.342633 2.851159 10.387626 9.631331 1.779818 1.794358 0.000000 C12H13N5 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 0 214.1618999999999 AuxInfo=1/0/N:14,17,13,11,16,9,15,6,10,7,8,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s4s7;;s3s8s9;s6s9;s1s2s5;s1;s9;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9788448 0.3097766 0.2363654 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= 42591 LenC2= 7439 LenP2D= 24807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.05D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.626737040604 -737.664664178475 -0.037927137870 -737.824396302904 -0.159732124429 -737.827346056293 -0.002949753390 -737.877537764809 -0.050191708515 -737.879946323131 -0.002408558322 -737.880204532471 -0.000258209340 -737.880264047165 -0.000059514694 -737.880275778326 -0.000011731162 -737.880182434601 0.000093343726 -737.880182615771 -0.000000181170 -737.880182716847 -0.000000101076 -737.880182852053 -0.000000135206 -737.880182867410 -0.000000015357 -737.880182868042 -0.000000000632 -737.880182868172 -0.000000000131 -737.880182868216 -0.000000000044 -737.880182868 17 7.344118164409e+02 -3.999772203313e+03 1.386285114094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 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= 8.77D-15 1.08D-09 XBig12= 8.19D+02 1.52D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 2.07D+02 2.56D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 1.17D+00 1.11D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 8.03D-04 3.22D-03. 68 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 6.80D-08 4.55D-05. 13 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 1.35D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 3.71D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.984 -3.815 179.576 0.010 -0.003 78.380 554.319 -7.801 393.025 0.014 -0.004 125.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.400S 2017-07-20T21:20:07.000+02:00 -14.06010 -14.02736 -13.99583 -13.99390 -13.97537 -10.00056 -9.95942 -9.94104 -9.93961 -9.93511 -9.93252 -9.92690 -9.92253 -9.91105 -9.91008 -9.88640 -9.87921 -0.94773 -0.88389 -0.84487 -0.82299 -0.81361 -0.76240 -0.70064 -0.68524 -0.67169 -0.63988 -0.61174 -0.58870 -0.57401 -0.54058 -0.52781 -0.49565 -0.49500 -0.46371 -0.46183 -0.43829 -0.43762 -0.42538 -0.39893 -0.38927 -0.38457 -0.37371 -0.37334 -0.36764 -0.35898 -0.34251 -0.33855 -0.33501 -0.32583 -0.31399 -0.30063 -0.28176 -0.25512 -0.23764 -0.22617 -0.21218 -0.20286 -0.17731 -0.16754 -0.07965 -0.04133 -0.00969 0.02867 0.03298 0.04913 0.06439 0.08766 0.09522 0.10456 0.11064 0.11093 0.11982 0.13160 0.13763 0.13977 0.15445 0.15844 0.16409 0.16778 0.18291 0.18622 0.19462 0.19645 0.20242 0.21200 0.22473 0.22773 0.23747 0.24383 0.24843 0.25355 0.26384 0.26601 0.27333 0.27498 0.28602 0.29021 0.29462 0.29875 0.31590 0.32447 0.32993 0.33806 0.33833 0.34498 0.36692 0.37162 0.37550 0.38303 0.39684 0.40558 0.40649 0.41187 0.42582 0.43087 0.43744 0.44422 0.44512 0.44612 0.46917 0.47675 0.48695 0.50618 0.52054 0.53099 0.53555 0.54213 0.57749 0.58421 0.59655 0.60918 0.61744 0.63461 0.64174 0.65601 0.69056 0.69295 0.69647 0.71960 0.74577 0.75132 0.77214 0.78531 0.82282 0.84888 0.86914 0.87825 0.89963 0.90745 0.91317 0.93493 0.94985 0.96380 0.97676 1.00354 1.01828 1.03536 1.06157 1.06695 1.08479 1.09252 1.10393 1.10621 1.14034 1.15456 1.17829 1.18946 1.21128 1.24777 1.27587 1.29478 1.34926 1.36854 1.38835 1.41082 1.50597 1.52715 1.55716 22.31307 22.41989 22.46941 22.52339 22.59635 22.61466 22.62369 22.65490 22.65992 22.68474 22.74477 22.80889 31.45712 31.50417 31.54837 31.57902 31.58130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.237735 -0.039349 -0.001970 0.044898 -0.629443 0.382193 -0.109596 -0.001108 0.523615 -0.226362 -0.620760 0.116365 -0.665081 -0.819391 0.228029 -0.432740 -0.790419 0.231426 0.241606 0.252587 0.241769 0.242272 0.205612 0.242260 0.243904 0.327576 0.344209 0.227780 0.249990 0.227866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C C C C C C C C -0.237735 -0.039349 -0.001970 0.044898 0.042342 0.382193 -0.109596 -0.001108 0.523615 -0.226362 -0.389334 0.116365 0.070880 -0.129247 0.228029 -0.188837 -0.084783 0.00000 -2.03618016e+00 1.08414194e+00 -1.28665331e-04 2.84983539e+02 -3.81518887e+00 1.79575914e+02 1.03343402e-02 -2.71880733e-03 7.83796706e+01 -84.0719 -7.2170 -6.5666 -0.0008 -0.0003 0.0004 4.4060 42.0890 59.1011 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 -84.0688 42.0885 59.0969 79.7701 96.9446 117.4214 129.9273 161.0752 184.1929 200.2725 232.3268 264.3808 280.1332 328.8788 334.1887 336.2682 394.1947 422.4077 438.6495 455.4751 481.4193 526.8397 536.9696 590.2918 621.7281 646.6955 650.9767 665.7777 688.1318 732.1348 798.1528 818.4955 838.9531 862.0044 904.1518 921.6019 979.5719 984.4366 991.9969 1019.8415 1043.2148 1050.0562 1051.1180 1115.0535 1119.1103 1178.2018 1221.4081 1230.4737 1251.5883 1277.3933 1290.0345 1334.5725 1381.0138 1387.2326 1401.2775 1406.5850 1413.3610 1429.4641 1451.9950 1457.3499 1463.2308 1465.7720 1466.5694 1476.1008 1483.3143 1493.3053 1528.9018 1553.9659 1582.0797 1608.9474 1640.1664 2970.4226 2979.9106 2985.0017 3045.0868 3057.2326 3067.5926 3085.4777 3110.3568 3112.6901 3115.0976 3125.0177 3578.0810 3725.8994 1.0901 1.1585 2.5292 2.0974 2.2086 1.0944 2.3424 3.9872 3.0579 4.5417 2.7357 2.8943 3.5608 3.2868 5.1192 4.2661 4.6128 5.2639 4.8374 1.2130 4.3367 6.1423 4.3274 4.4015 5.1314 3.9080 4.9897 6.5412 9.5833 5.8534 6.3231 4.8502 6.8028 1.4713 1.3578 3.1884 2.5426 1.9369 2.2924 2.3805 1.5672 1.5606 2.5230 2.9925 1.3100 2.2219 3.5605 3.1066 2.6509 3.3797 8.6596 3.7695 3.4309 1.2789 1.3064 2.1971 3.7068 2.7538 1.0462 1.7628 1.8217 1.0470 1.2668 1.0406 1.1477 2.2701 5.4415 2.7012 3.5449 3.7302 2.7283 1.0368 1.0379 1.0359 1.1023 1.0972 1.0967 1.1007 1.0962 1.0976 1.0923 1.0910 1.0449 1.1049 0.0045 0.0012 0.0052 0.0079 0.0122 0.0089 0.0233 0.0610 0.0611 0.1073 0.0870 0.1192 0.1646 0.2095 0.3368 0.2842 0.4223 0.5534 0.5484 0.1483 0.5922 1.0045 0.7352 0.9036 1.1687 0.9630 1.2458 1.7083 2.6737 1.8486 2.3733 1.9145 2.8211 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