Gaussian 09 GINC-KIMIK2075 CBGUSER 000296036 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,15,11,12,4,5,9,10,7,8,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s6;s6;s9;s10;s9;s10;s11s12;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23867.inp" -scrdir="/scratch/" chk=000296036.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296036 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 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 15.9949146 15.9949146 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 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 7 8 6 7 8 5 7 16 17 8 18 19 9 10 11 13 12 14 15 20 15 21 22 23 24 25 26 27 28 1.2035 1.2035 1.4479 1.4341 1.4341 1.5316 1.5229 1.1076 1.1072 1.5229 1.1076 1.1072 1.4137 1.4138 1.4027 1.4925 1.4027 1.4925 1.3955 1.0883 1.3955 1.0883 1.0981 1.105 1.0976 1.0981 1.105 1.0976 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 7 7 16 4 4 4 8 8 18 3 3 9 1 1 3 2 2 3 6 6 11 6 6 12 9 9 15 10 10 15 9 9 9 22 22 23 10 10 10 25 25 26 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 8 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 3 4 4 3 5 5 11 13 13 12 14 14 15 20 20 15 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 123.7112 123.7084 112.5804 106.2839 112.4198 112.4825 110.0345 110.1528 105.5157 106.2838 112.4213 112.4814 110.0361 110.1522 105.5145 119.4755 119.4821 121.0424 125.0374 127.5449 107.4161 125.0373 127.5446 107.4166 118.6817 121.5413 119.772 118.6807 121.5438 119.7707 120.5788 119.6526 119.7686 120.5793 119.6527 119.768 111.9578 110.2926 112.6656 107.658 107.0625 106.9335 111.9583 110.293 112.6654 107.6593 107.0619 106.9322 120.436 119.7821 119.7819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 7 7 7 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 3 3 10 10 3 3 9 9 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 9 9 20 20 10 10 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 10 9 10 1 4 1 4 2 5 2 5 8 18 19 8 18 19 8 18 19 1 3 1 3 1 3 2 3 2 3 2 3 11 13 11 13 12 14 12 14 15 20 15 20 22 23 24 22 23 24 15 21 15 21 25 26 27 25 26 27 12 28 12 28 11 28 11 28 114.8521 -65.1533 -65.144 114.8506 0.8819 -179.5469 -179.1216 0.4496 0.8657 -179.5477 -179.1308 0.4558 1.4019 -119.0388 122.0204 -119.0361 120.5231 1.5823 122.0219 1.5811 -117.3597 178.4024 -1.1548 -59.6297 120.8131 56.291 -123.2662 178.4147 -1.1584 -59.6149 120.8121 56.305 -123.268 179.842 0.6514 -0.1526 -179.3432 179.8512 0.6556 -0.1543 -179.3498 0.3102 -179.6787 179.5156 -0.4734 -50.3132 69.5401 -171.0575 130.5048 -109.6419 9.7605 0.3104 -179.6811 179.5205 -0.4709 -50.3152 69.5403 -171.0589 130.4979 -109.6466 9.7542 -0.1595 179.8427 179.8294 -0.1684 -0.1582 179.8396 179.8332 -0.1689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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= 6786 NPrTT= 34807 LenC2= 6415 LenP2D= 22022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.43D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00846 0.00856 0.00866 0.01194 0.01281 0.01500 0.01672 0.01878 0.01929 0.02031 0.02094 0.02100 0.02124 0.02148 0.02391 0.03321 0.03902 0.04542 0.05335 0.05536 0.07227 0.07230 0.07307 0.07326 0.08623 0.08630 0.08944 0.11287 0.15606 0.15897 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16254 0.21411 0.22405 0.22652 0.23454 0.24999 0.25000 0.25000 0.25029 0.25113 0.25350 0.26871 0.28008 0.29135 0.30194 0.32570 0.32792 0.32860 0.32909 0.33099 0.33136 0.33182 0.33371 0.33899 0.33941 0.33954 0.33986 0.34832 0.35009 0.35037 0.35811 0.38782 0.39651 0.41266 0.43656 0.43875 0.45839 0.46191 0.47137 0.79520 1.03066 RFO step: Lambda=-2.96582125D-08. 1 2 0.00015638 0.00000002 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.36414 2.36414 2.74150 2.69325 2.69325 2.91896 2.89617 2.08449 2.08603 2.89617 2.08449 2.08603 2.68639 2.68640 2.67559 2.86579 2.67559 2.86579 2.66639 2.07095 2.66639 2.07095 2.08979 2.08955 2.08382 2.08979 2.08955 2.08382 2.07043 2.15856 2.15856 1.96606 1.84380 1.98207 1.97368 1.90023 1.89601 1.86595 1.84380 1.98206 1.97368 1.90024 1.89601 1.86595 2.07286 2.07287 2.13745 2.18051 2.21770 1.88495 2.18051 2.21770 1.88496 2.05623 2.12239 2.10457 2.05623 2.12239 2.10457 2.11015 2.07776 2.09527 2.11015 2.07776 2.09527 1.94939 1.93429 1.93287 1.87740 1.88309 1.88429 1.94939 1.93428 1.93287 1.87740 1.88309 1.88429 2.09616 2.09351 2.09351 1.90407 -1.23752 -1.23751 1.90408 -0.00849 3.12643 3.13309 -0.01517 -0.00860 3.12659 3.13300 -0.01499 -0.04575 -2.12707 2.02571 -2.12707 2.07480 -0.05560 2.02572 -0.05560 -2.18601 -3.11015 0.03829 -0.97548 2.17297 1.05059 -2.08414 -3.10998 0.03819 -0.97530 2.17287 1.05077 -2.08425 3.14054 -0.00113 -0.00105 3.14047 3.14054 -0.00113 -0.00106 3.14046 0.00214 3.14045 -3.13938 -0.00107 -0.87565 1.21741 -2.97496 2.26587 -1.92426 0.16655 0.00215 3.14045 -3.13937 -0.00107 -0.87562 1.21744 -2.97493 2.26589 -1.92423 0.16658 -0.00111 3.14048 -3.13939 0.00221 -0.00111 3.14048 -3.13938 0.00221 0.00001 0.00001 -0.00007 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00015 0.00012 0.00012 -0.00016 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00005 -0.00009 0.00004 0.00003 0.00000 -0.00006 -0.00002 0.00001 0.00003 0.00003 0.00000 -0.00006 -0.00002 0.00001 0.00004 0.00004 -0.00007 -0.00011 0.00010 0.00000 -0.00011 0.00010 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00005 -0.00003 -0.00004 0.00003 0.00002 -0.00004 0.00005 -0.00003 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00018 -0.00018 -0.00019 -0.00019 -0.00003 0.00003 -0.00003 0.00004 0.00008 -0.00011 0.00007 -0.00012 -0.00013 -0.00010 -0.00013 -0.00010 -0.00007 -0.00010 -0.00014 -0.00010 -0.00013 0.00013 0.00006 0.00015 0.00009 0.00012 0.00005 -0.00005 0.00015 -0.00002 0.00018 -0.00006 0.00014 0.00001 -0.00008 0.00002 -0.00007 0.00001 -0.00008 0.00001 -0.00008 -0.00003 0.00001 0.00006 0.00010 0.00010 0.00006 0.00010 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00006 0.00010 0.00010 0.00006 0.00010 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00010 0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00002 0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00005 -0.00002 -0.00004 -0.00004 0.00000 0.00004 0.00005 -0.00002 -0.00005 -0.00004 0.00004 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00005 0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00005 0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00025 0.00026 0.00024 0.00025 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00008 -0.00006 -0.00016 -0.00017 -0.00019 -0.00017 -0.00018 -0.00020 -0.00019 -0.00020 -0.00022 0.00013 0.00013 0.00018 0.00018 0.00010 0.00010 0.00016 0.00014 0.00020 0.00018 0.00013 0.00011 -0.00007 0.00005 -0.00009 0.00004 -0.00008 0.00005 -0.00007 0.00007 0.00016 0.00003 0.00004 -0.00009 -0.00004 -0.00006 -0.00005 0.00009 0.00007 0.00008 0.00015 0.00003 0.00002 -0.00010 -0.00005 -0.00007 -0.00005 0.00009 0.00007 0.00008 -0.00008 -0.00008 0.00005 0.00005 -0.00008 -0.00008 0.00004 0.00005 0.00000 0.00000 -0.00026 0.00012 0.00012 -0.00017 -0.00006 0.00001 0.00002 -0.00007 0.00001 0.00002 0.00002 0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00006 -0.00011 0.00004 0.00007 0.00005 -0.00007 -0.00007 -0.00003 0.00004 0.00007 0.00005 -0.00008 -0.00006 -0.00003 0.00007 0.00006 -0.00013 -0.00010 0.00009 0.00001 -0.00010 0.00009 0.00001 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00007 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00007 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00001 0.00001 0.00007 0.00008 0.00005 0.00006 -0.00009 -0.00003 -0.00007 -0.00001 0.00002 -0.00016 0.00000 -0.00018 -0.00029 -0.00027 -0.00032 -0.00027 -0.00024 -0.00030 -0.00033 -0.00030 -0.00035 0.00026 0.00020 0.00032 0.00027 0.00021 0.00016 0.00011 0.00029 0.00018 0.00036 0.00007 0.00025 -0.00006 -0.00003 -0.00007 -0.00003 -0.00007 -0.00002 -0.00006 -0.00001 0.00013 0.00004 0.00010 0.00001 0.00006 0.00000 0.00005 0.00009 0.00004 0.00009 0.00013 0.00004 0.00008 0.00000 0.00005 -0.00001 0.00005 0.00009 0.00004 0.00009 -0.00007 -0.00007 0.00002 0.00002 -0.00007 -0.00006 0.00002 0.00002 2.36415 2.36415 2.74125 2.69338 2.69338 2.91879 2.89610 2.08449 2.08605 2.89610 2.08449 2.08605 2.68641 2.68641 2.67553 2.86578 2.67553 2.86578 2.66638 2.07096 2.66638 2.07096 2.08979 2.08955 2.08383 2.08979 2.08955 2.08383 2.07041 2.15862 2.15862 1.96595 1.84384 1.98214 1.97373 1.90016 1.89594 1.86592 1.84384 1.98214 1.97373 1.90016 1.89594 1.86592 2.07293 2.07293 2.13732 2.18041 2.21779 1.88496 2.18041 2.21779 1.88496 2.05631 2.12230 2.10458 2.05631 2.12230 2.10458 2.11014 2.07772 2.09531 2.11014 2.07772 2.09531 1.94932 1.93429 1.93286 1.87739 1.88314 1.88433 1.94932 1.93429 1.93286 1.87739 1.88314 1.88433 2.09614 2.09352 2.09352 1.90414 -1.23745 -1.23746 1.90414 -0.00857 3.12640 3.13302 -0.01518 -0.00859 3.12643 3.13300 -0.01517 -0.04604 -2.12734 2.02539 -2.12734 2.07456 -0.05590 2.02539 -0.05590 -2.18636 -3.10990 0.03849 -0.97515 2.17324 1.05081 -2.08399 -3.10987 0.03848 -0.97512 2.17323 1.05084 -2.08400 3.14048 -0.00115 -0.00112 3.14043 3.14047 -0.00116 -0.00112 3.14044 0.00227 3.14049 -3.13928 -0.00106 -0.87559 1.21741 -2.97491 2.26596 -1.92422 0.16664 0.00227 3.14049 -3.13929 -0.00107 -0.87557 1.21743 -2.97489 2.26599 -1.92419 0.16667 -0.00118 3.14042 -3.13936 0.00223 -0.00118 3.14042 -3.13936 0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.000818 0.000156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.437603e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 7 8 6 7 8 5 7 16 17 8 18 19 9 10 11 13 12 14 15 20 15 21 22 23 24 25 26 27 28 1.251 1.251 1.4507 1.4252 1.4252 1.5446 1.5326 1.1031 1.1039 1.5326 1.1031 1.1039 1.4216 1.4216 1.4159 1.5165 1.4159 1.5165 1.411 1.0959 1.411 1.0959 1.1059 1.1057 1.1027 1.1059 1.1057 1.1027 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 5 5 5 7 7 16 4 4 4 8 8 18 3 3 9 1 1 3 2 2 3 6 6 11 6 6 12 9 9 15 10 10 15 9 9 9 22 22 23 10 10 10 25 25 26 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 8 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 3 4 4 3 5 5 11 13 13 12 14 14 15 20 20 15 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 123.6765 123.6765 112.647 105.6422 113.564 113.0835 108.8752 108.6334 106.9112 105.6421 113.5638 113.0837 108.8755 108.6332 106.9112 118.7663 118.7667 122.467 124.934 127.0649 107.9999 124.9339 127.0649 108.0 117.8131 121.604 120.5829 117.8131 121.6041 120.5828 120.9027 119.0467 120.0503 120.9027 119.0467 120.0503 111.6919 110.8264 110.7452 107.5669 107.8932 107.9617 111.692 110.8263 110.7452 107.5669 107.8932 107.9617 120.1013 119.9494 119.9494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 7 7 8 8 6 6 8 8 6 6 7 7 7 7 7 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 3 3 10 10 3 3 9 9 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 9 9 20 20 10 10 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 9 10 9 10 1 4 1 4 2 5 2 5 8 18 19 8 18 19 8 18 19 1 3 1 3 1 3 2 3 2 3 2 3 11 13 11 13 12 14 12 14 15 20 15 20 22 23 24 22 23 24 15 21 15 21 25 26 27 25 26 27 12 28 12 28 11 28 11 109.0952 -70.9049 -70.904 109.0959 -0.4862 179.1315 179.5131 -0.8692 -0.4929 179.1403 179.5079 -0.859 -2.6213 -121.8722 116.0647 -121.8719 118.8772 -3.1859 116.065 -3.1859 -125.249 -178.1987 2.1941 -55.8906 124.5021 60.1946 -119.4126 -178.1887 2.1882 -55.8808 124.4962 60.2045 -119.4185 179.9396 -0.0647 -0.0603 179.9354 179.9394 -0.0649 -0.0607 179.935 0.1227 179.9345 -179.873 -0.0612 -50.171 69.7525 -170.4528 129.8246 -110.2519 9.5428 0.1229 179.9346 -179.8728 -0.0612 -50.1694 69.7541 -170.4512 129.8262 -110.2504 9.5444 -0.0636 179.9365 -179.8735 0.1266 -0.0635 179.9364 -179.8733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,11,12,4,5,9,10,7,8,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s6;s6;s9;s10;s9;s10;s11s12;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629248 0.000000 2.342417 2.342404 0.000000 2.449805 3.618024 2.383940 0.000000 3.618025 2.449802 2.383935 1.531610 0.000000 2.936888 2.936815 1.447928 3.783830 3.783811 0.000000 1.203539 3.534576 1.434086 1.522895 2.443988 2.541258 0.000000 3.534573 1.203540 1.434072 2.443985 1.522893 2.541212 2.385905 0.000000 3.945548 3.272663 2.471767 4.715706 4.550225 1.413745 3.579469 3.216183 0.000000 3.272898 3.945437 2.471864 4.550427 4.715815 1.413763 3.216425 3.579509 2.461453 0.000000 4.948226 4.435742 3.747281 6.041171 5.914136 2.422732 4.792240 4.530000 1.402670 2.816054 0.000000 4.436086 4.947979 3.747342 5.914331 6.041212 2.422737 4.530256 4.792185 2.816042 1.402672 2.422415 0.000000 4.474852 3.145632 2.906982 4.706065 4.352823 2.536450 3.916989 3.192675 1.492453 3.835784 2.504771 4.308340 0.000000 3.145934 4.474864 2.907203 4.353252 4.706398 2.536504 3.193106 3.917219 3.835811 1.492464 4.308363 2.504764 5.072661 0.000000 5.148836 5.148503 4.239330 6.541938 6.541851 2.791402 5.174699 5.174527 2.430347 2.430357 1.395525 1.395527 3.791829 3.791835 0.000000 2.817206 4.331123 3.138515 1.107630 2.206060 4.467132 2.168365 3.210550 5.196721 5.350479 6.535933 6.655473 4.952772 5.271484 7.160336 0.000000 2.801424 4.362288 3.155764 1.107231 2.206530 4.487000 2.169572 3.231656 5.584160 4.987301 6.847995 6.377760 5.732198 4.451203 7.182078 1.763218 0.000000 4.331115 2.817146 3.138516 2.206077 1.107629 4.467122 3.210586 2.168382 5.350279 5.196844 6.655275 6.535987 5.271049 4.953127 7.160252 2.968079 2.377649 0.000000 4.362310 2.801483 3.155766 2.206519 1.107234 4.486976 3.231642 2.169564 4.987071 5.584248 6.377505 6.847993 4.450732 5.732517 7.181932 2.377606 2.951656 1.763205 0.000000 5.841564 5.056446 4.627165 6.851717 6.651580 3.411920 5.671361 5.273963 2.159250 3.904312 1.088304 3.405572 2.704889 5.396562 2.154069 7.248109 7.730043 7.437275 6.978819 0.000000 5.056859 5.841311 4.627258 6.651863 6.851819 3.411930 5.274296 5.671344 3.904300 2.159253 3.405567 1.088304 5.396539 2.704871 2.154065 7.437572 6.979182 7.248230 7.730099 4.298812 0.000000 3.941874 3.422877 2.770569 4.100656 3.965635 2.811583 3.420920 3.132925 2.158403 4.169320 3.299668 4.837398 1.098052 5.233028 4.492158 4.145924 5.171725 4.999717 3.964601 3.564158 5.907585 0.000000 4.969486 2.403427 3.013590 4.692037 3.986158 2.914157 4.178362 2.787515 2.142971 4.223433 3.165588 4.803013 1.104994 5.345490 4.380455 5.015984 5.706369 4.791949 3.983256 3.362635 5.871390 1.778434 0.000000 5.382071 4.098162 3.986291 5.737267 5.394075 3.455020 4.935624 4.264292 2.166680 4.625196 2.626712 4.830189 1.097556 5.967208 4.018487 5.885937 6.781560 6.320302 5.386847 2.366598 5.895564 1.765667 1.769780 0.000000 3.423081 3.941953 2.770823 3.966077 4.101049 2.811664 3.133340 3.421238 4.169351 2.158416 4.837400 3.299633 5.233019 1.098051 4.492132 5.000155 3.965065 4.146339 5.172110 5.907576 3.564095 5.389116 5.287868 6.215104 0.000000 2.403823 4.969600 3.013865 3.986725 4.692489 2.914225 2.788054 4.178671 4.223511 2.142988 4.803100 3.165621 5.345562 1.104997 4.380517 4.792543 3.983854 5.016448 5.706823 5.871492 3.362661 5.287953 5.734768 6.250031 1.778451 0.000000 4.098514 5.382046 3.986505 5.394552 5.737623 3.455065 4.264746 4.935849 4.625201 2.166687 4.830181 2.626683 5.967189 1.097558 4.018462 6.320788 5.387408 5.886339 6.781894 5.895554 2.366550 6.215103 6.249939 6.789950 1.765660 1.769769 0.000000 6.141864 6.141472 5.329088 7.625280 7.625175 3.881160 6.240176 6.239976 3.414931 3.414937 2.155417 2.155416 4.659289 4.659283 1.089758 8.229543 8.251633 8.229435 8.251458 2.477154 2.477143 5.403794 5.252960 4.692736 5.403739 5.253027 4.692690 0.000000 0.9753552 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85921 0.97387 0.83553 1.29612 1.02268 1.09545 0.37792 0.32994 0.23740 1.13244 0.85921 0.97387 0.83553 1.29610 1.02269 1.09546 0.37789 0.32995 0.23741 1.15926 0.83085 0.82086 0.79099 0.96914 1.10437 0.99840 0.14552 0.42207 0.13005 1.17420 0.81421 0.72354 0.64981 0.88447 0.93355 0.88380 0.13442 0.23568 0.08622 1.17420 0.81421 0.72354 0.64981 0.88446 0.93354 0.88381 0.13442 0.23567 0.08624 1.17430 0.81384 0.75249 0.38978 0.77817 0.94986 0.86820 -0.08658 -0.05655 0.19528 1.17454 0.81400 0.79702 0.23638 0.90840 0.74851 0.83702 0.10919 0.13357 0.09362 1.17454 0.81400 0.79702 0.23638 0.90841 0.74850 0.83702 0.10918 0.13358 0.09362 1.17438 0.81386 0.76200 0.35343 0.93029 0.90686 0.75617 -0.12969 -0.17103 0.20325 1.17438 0.81386 0.76200 0.35345 0.93029 0.90686 0.75617 -0.12972 -0.17101 0.20325 1.17435 0.81404 0.75211 0.54260 0.91905 0.93829 0.77782 0.08734 0.18680 0.25208 1.17435 0.81404 0.75211 0.54260 0.91905 0.93829 0.77782 0.08736 0.18678 0.25209 1.17414 0.81425 0.72081 0.73719 0.93019 0.88688 0.93931 0.24409 0.17403 0.23127 1.17414 0.81425 0.72081 0.73718 0.93021 0.88687 0.93930 0.24410 0.17401 0.23128 1.17439 0.81410 0.75737 0.51223 0.94635 0.92425 0.75017 0.14618 -0.03736 0.23393 0.50555 0.23347 0.50606 0.23153 0.50555 0.23345 0.50606 0.23154 0.51965 0.23946 0.51965 0.23946 0.51150 0.26244 0.50515 0.21678 0.51405 0.25432 0.51150 0.26244 0.50515 0.21680 0.51405 0.25433 0.51914 0.25128 1.8719 -0.0002 0.0002 1.8719 -69.4823 -80.7974 -104.2357 -0.0008 0.0008 5.5136 15.3562 4.0411 -19.3972 -0.0008 0.0008 5.5136 19.0763 -0.0037 0.0372 -9.4464 -0.0007 0.0134 -3.1084 -0.0034 0.0121 9.1803 -2000.8185 -952.9023 -630.9881 -0.0103 -0.0138 -0.0120 105.0887 -0.0060 147.7778 -498.9469 -499.9656 -272.4594 43.4401 -0.0001 -0.0122 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,11,12,4,5,9,10,7,8,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s6;s6;s9;s10;s9;s10;s11s12;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701815 0.000000 2.374522 2.374522 0.000000 2.495031 3.672063 2.393736 0.000000 3.672066 2.495032 2.393738 1.544646 0.000000 2.951649 2.951648 1.450740 3.795861 3.795863 0.000000 1.251050 3.566237 1.425207 1.532586 2.451802 2.535518 0.000000 3.566238 1.251050 1.425208 2.451802 1.532586 2.535518 2.372064 0.000000 3.882185 3.358435 2.471940 4.711253 4.564372 1.421578 3.533126 3.247914 0.000000 3.358414 3.882161 2.471946 4.564323 4.711210 1.421579 3.247928 3.533137 2.492278 0.000000 4.896695 4.499476 3.755120 6.048997 5.937162 2.429774 4.763994 4.559852 1.415860 2.845817 0.000000 4.499460 4.896677 3.755124 5.937125 6.048965 2.429775 4.559862 4.764003 2.845818 1.415860 2.445161 0.000000 4.353597 3.341095 2.914520 4.679868 4.370552 2.565192 3.834259 3.275386 1.516512 3.883551 2.547423 4.362323 0.000000 3.341052 4.353554 2.914531 4.370452 4.679776 2.565194 3.275417 3.834280 3.883552 1.516512 4.362322 2.547422 5.128707 0.000000 5.156123 5.156121 4.254944 6.566242 6.566245 2.804204 5.182757 5.182757 2.459188 2.459188 1.410995 1.410995 3.848613 3.848612 0.000000 2.811634 4.424059 3.155564 1.103064 2.228224 4.486424 2.158558 3.245095 5.194080 5.375534 6.546876 6.688468 4.916848 5.303824 7.191564 0.000000 2.831723 4.367192 3.119754 1.103880 2.222955 4.445907 2.156030 3.200257 5.538599 4.934120 6.807767 6.334869 5.684057 4.391584 7.147833 1.773049 0.000000 4.424028 2.811588 3.155531 2.228222 1.103064 4.486360 3.245096 2.158563 5.375521 5.193951 6.688431 6.546750 5.303886 4.916664 7.191478 2.986694 2.419079 0.000000 4.367231 2.831776 3.119794 2.222957 1.103880 4.445981 3.200257 2.156027 4.934264 5.538622 6.335010 6.807815 4.391791 5.684008 7.147932 2.419085 3.010330 1.773049 0.000000 5.761580 5.156040 4.638274 6.855910 6.680455 3.424412 5.631026 5.323239 2.170799 3.941712 1.095899 3.438179 2.741634 5.458214 2.177283 7.251712 7.691685 7.478505 6.937674 0.000000 5.156015 5.761553 4.638280 6.680397 6.855858 3.424414 5.323254 5.631039 3.941713 2.170799 3.438180 1.095900 5.458215 2.741633 2.177283 7.478515 6.937503 7.251556 7.691708 4.343308 0.000000 3.768542 3.653701 2.780009 4.062715 3.994531 2.838698 3.311413 3.238442 2.182314 4.206144 3.338448 4.881165 1.105869 5.275764 4.541727 4.099690 5.110218 5.036650 3.936569 3.600323 5.957621 0.000000 4.883060 2.632079 3.026604 4.665138 3.997913 2.952102 4.107049 2.879834 2.171371 4.280371 3.216040 4.868010 1.105740 5.405318 4.448101 4.969497 5.673963 4.828418 3.898829 3.407777 5.943606 1.784304 0.000000 5.233281 4.307341 3.993060 5.718076 5.428601 3.467755 4.849175 4.358874 2.168056 4.656239 2.640765 4.861256 1.102712 6.013259 4.047393 5.858876 6.737834 6.369028 5.352750 2.375830 5.935968 1.785570 1.786243 0.000000 3.653630 3.768480 2.780003 3.994383 4.062575 2.838691 3.238450 3.311425 4.206138 2.182315 4.881164 3.338456 5.275752 1.105869 4.541732 5.036526 3.936319 4.099455 5.110109 5.957619 3.600336 5.423738 5.333221 6.251207 0.000000 2.632043 4.883045 3.026636 3.997839 4.665080 2.952114 2.879890 4.107092 4.280381 2.171370 4.868009 3.216028 5.405333 1.105740 4.448092 4.828372 3.898651 4.969363 5.673938 5.943607 3.407758 5.333250 5.792391 6.302419 1.784303 0.000000 4.307306 5.233217 3.993068 5.428492 5.717967 3.467756 4.358909 4.849188 4.656239 2.168056 4.861255 2.640766 6.013257 1.102712 4.047393 6.368959 5.352525 5.858660 6.737768 5.935967 2.375833 6.251219 6.302400 6.821790 1.785570 1.786243 0.000000 6.151552 6.151550 5.350566 7.655344 7.655347 3.899826 6.254333 6.254332 3.448711 3.448711 2.175970 2.175970 4.722362 4.722360 1.095622 8.266437 8.222124 8.266347 8.222227 2.506751 2.506751 5.459931 5.327639 4.728220 5.459939 5.327627 4.728221 0.000000 0.9542868 0.5105302 0.4325247 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 34807 LenC2= 6422 LenP2D= 21977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.91D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.068599176711 -668.894416328110 0.174182848601 -669.330585573129 -0.436169245020 -669.415490552043 -0.084904978913 -669.434217727435 -0.018727175393 -669.440198975385 -0.005981247950 -669.440445795305 -0.000246819919 -669.440466826605 -0.000021031300 -669.440469106949 -0.000002280344 -669.440456298862 0.000012808087 -669.440456407521 -0.000000108659 -669.440456493435 -0.000000085913 -669.440456604620 -0.000000111185 -669.440456629112 -0.000000024492 -669.440456629613 -0.000000000501 -669.440456629635 -0.000000000022 -669.440456629635 0.000000000001 -669.440456630 17 6.668245688196e+02 -3.550234300596e+03 1.219095650278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36465814e-01 -6.64128514e-05 9.35922285e-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 8 8 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 -0.025346857 0.024954670 -0.062839774 -0.025352029 -0.024955461 0.062837151 0.000312154 -0.000000260 -0.000008841 0.011723832 0.001777604 -0.003724312 0.011724909 -0.001791721 0.003720287 0.002305684 0.000007118 0.000002395 0.020737435 -0.024531475 0.058863127 0.020750335 0.024557251 -0.058844786 0.001983502 -0.002269074 0.000712595 0.001992489 0.002264648 -0.000710265 -0.002590547 -0.003501863 0.000388419 -0.002589191 0.003498707 -0.000390370 0.006968030 -0.010612385 0.004266011 0.006966880 0.010607089 -0.004271713 -0.012360340 -0.000001013 0.000001682 -0.003516300 0.001050397 -0.000142639 -0.003354882 -0.000469495 -0.000907849 -0.003519841 -0.001048077 0.000142237 -0.003353952 0.000470137 0.000906965 -0.001406856 -0.004761440 0.000052451 -0.001407111 0.004761908 -0.000053235 0.004829401 -0.000157719 -0.003005559 0.001283421 -0.000656194 -0.000210147 -0.004302286 -0.000982724 -0.001068947 0.004831103 0.000156759 0.003004589 0.001287288 0.000652826 0.000211927 -0.004302865 0.000980342 0.001069265 -0.004293405 -0.000000555 -0.000000663 0.062839774 0.015634960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.449826698607 -669.449845764887 -0.000019066279 -669.449844755077 0.000001009810 -669.449845950132 -0.000001195055 -669.449845962107 -0.000000011976 -669.449845968126 -0.000000006019 -669.449845968432 -0.000000000306 -669.449845968450 -0.000000000018 -669.449845968449 0.000000000001 -669.449845968 9 6.661679647048e+02 -3.533968990840e+03 1.211348465443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 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 -18.764321 -18.764320 -14.065815 -10.026291 -10.026281 -9.948511 -9.932916 -9.932833 -9.923680 -9.923655 -9.908650 -9.904663 -9.904646 -9.893402 -9.893396 -0.986481 -0.968341 -0.887086 -0.790339 -0.746695 -0.715694 -0.685795 -0.641062 -0.636960 -0.616933 -0.571552 -0.569951 -0.526222 -0.502925 -0.464601 -0.446441 -0.431153 -0.422292 -0.412288 -0.399320 -0.384861 -0.377604 -0.376912 -0.368881 -0.366615 -0.365565 -0.363274 -0.362107 -0.359620 -0.332344 -0.311543 -0.308878 -0.307130 -0.306370 -0.254779 -0.240394 -0.226232 -0.216935 -0.215083 -0.074036 -0.048481 -0.034275 -0.025225 0.057787 0.082770 0.089641 0.091293 0.098298 0.101596 0.104268 0.131383 0.134820 0.138462 0.143852 0.146938 0.152524 0.158880 0.161381 0.166038 0.171453 0.179433 0.192330 0.202858 0.214034 0.222461 0.224064 0.234470 0.244098 0.244475 0.250905 0.260688 0.265840 0.282830 0.301421 0.303592 0.311838 0.317339 0.338416 0.343761 0.345781 0.363109 0.367707 0.370601 0.384737 0.387292 0.392590 0.393057 0.398981 0.407624 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1.228560 1.445404 1.007223 1.429702 0.993426 1.802226 1.934441 1.602988 1.073296 1.171495 1.593968 1.254494 1.495572 1.267797 2.062774 2.322538 1.642216 1.188903 2.093729 2.175144 1.570560 1.442522 2.000458 1.240846 1.524064 1.345482 1.345089 1.109936 1.156909 1.435331 1.350476 1.126527 1.392397 1.580328 1.462093 1.247484 1.176762 1.041202 1.308579 1.039244 1.907338 2.043195 0.919026 1.121202 1.308289 1.515387 1.316023 1.688157 1.158638 1.425814 1.300483 1.621166 2.009075 1.331223 1.239627 1.885476 1.320767 2.529473 1.918804 2.326744 2.137114 1.402935 2.615766 2.149497 1.373711 2.134854 1.980395 1.421441 1.725921 1.660593 1.759390 2.483176 2.123745 1.906359 1.965872 2.702839 2.292102 2.056520 2.252504 2.085809 2.285656 2.424861 2.147024 1.725967 2.772092 2.012154 2.943399 2.348316 1.981308 2.455382 2.488038 2.350917 2.615026 2.772982 2.405942 2.605193 2.681493 2.703373 3.071587 2.828196 3.010217 3.012446 2.901073 3.031655 3.038941 2.949226 2.781059 2.755178 2.764811 3.060817 2.647411 2.541371 2.611765 2.703740 2.747440 2.647368 2.949255 2.930306 2.664795 2.590348 2.725566 2.805290 3.024015 4.227135 5.119225 5.190356 57.410738 57.406617 57.408270 57.408236 57.403916 57.408322 57.401297 57.376507 57.392860 57.396176 57.392868 57.385223 80.073931 105.843575 105.843201 6.661679647048D+02 PT1854.300S 2018-04-17T23:55:37.000+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 O O 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 -0.160545 -0.160546 -0.371511 -0.519921 -0.519928 0.221204 0.147755 0.147747 0.400497 0.400498 -0.444483 -0.444485 -0.852168 -0.852148 -0.221604 0.260980 0.262410 0.260993 0.262400 0.240891 0.240890 0.226061 0.278067 0.231627 0.226066 0.278049 0.231625 0.229579 0.00000 -9.94851 -9.93292 -9.93283 -9.92368 -9.92365 -9.90865 -9.90466 -9.90465 -9.89340 -9.89340 -0.98648 -0.96834 -0.88709 -0.79034 -0.74670 -0.71569 -0.68580 -0.64106 -0.63696 -0.61693 -0.57155 -0.56995 -0.52622 -0.50292 -0.46460 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1.19300 1.20183 1.25495 1.27481 1.32885 1.41642 1.44280 1.51895 1.67851 1.71822 22.29813 22.39776 22.44122 22.55326 22.56223 22.59736 22.63424 22.64020 22.64250 22.68791 22.69444 22.80041 31.52996 41.53536 41.55400 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 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 -18.76432 -18.76432 -14.06582 -10.02629 -10.02628 -9.94851 -9.93292 -9.93283 -9.92368 -9.92365 -9.90865 -9.90466 -9.90465 -9.89340 -9.89340 -0.98648 -0.96834 -0.88709 -0.79034 -0.74670 -0.71569 -0.68580 -0.64106 -0.63696 -0.61693 -0.57155 -0.56995 -0.52622 -0.50292 -0.46460 -0.44644 -0.43115 -0.42229 -0.41229 -0.39932 -0.38486 -0.37760 -0.37691 -0.36888 -0.36661 -0.36557 -0.36327 -0.36211 -0.35962 -0.33234 -0.31154 -0.30888 -0.30713 -0.30637 -0.25478 -0.24039 -0.22623 -0.21694 -0.21508 -0.07404 -0.04848 -0.03427 -0.02522 0.05779 0.08277 0.08964 0.09129 0.09830 0.10160 0.10427 0.13138 0.13482 0.13846 0.14385 0.14694 0.15252 0.15888 0.16138 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0.03208 0.00000 -0.13804 -0.03422 0.00000 0.00000 -0.00003 -0.07228 0.08332 0.00000 -0.03764 -0.03078 -0.01380 0.00000 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85914 0.97753 0.85665 1.29141 1.01145 1.07188 0.39505 0.35173 0.24555 1.13253 0.85914 0.97753 0.85665 1.29141 1.01145 1.07188 0.39505 0.35172 0.24555 1.15926 0.83085 0.82115 0.79251 0.97515 1.10843 0.99088 0.14010 0.43213 0.10101 1.17422 0.81422 0.72439 0.65200 0.87793 0.93768 0.87951 0.12917 0.24061 0.08179 1.17422 0.81422 0.72439 0.65200 0.87793 0.93768 0.87951 0.12917 0.24059 0.08181 1.17432 0.81385 0.75303 0.40597 0.77106 0.94677 0.86629 -0.09592 -0.06965 0.19836 1.17461 0.81403 0.79708 0.26020 0.89931 0.72711 0.83431 0.11294 0.15544 0.08254 1.17461 0.81403 0.79708 0.26020 0.89932 0.72711 0.83431 0.11294 0.15545 0.08254 1.17442 0.81388 0.76059 0.38228 0.92203 0.89823 0.75279 -0.12820 -0.16129 0.20435 1.17442 0.81388 0.76059 0.38228 0.92203 0.89823 0.75279 -0.12821 -0.16128 0.20434 1.17438 0.81406 0.75188 0.55673 0.91211 0.93237 0.77226 0.07869 0.17774 0.25569 1.17438 0.81406 0.75188 0.55673 0.91211 0.93237 0.77226 0.07869 0.17773 0.25569 1.17417 0.81428 0.72073 0.73936 0.92477 0.87825 0.93521 0.24178 0.17333 0.22816 1.17417 0.81428 0.72073 0.73936 0.92477 0.87824 0.93521 0.24179 0.17332 0.22816 1.17442 0.81413 0.75708 0.52357 0.94132 0.91447 0.74728 0.14103 -0.02644 0.23715 0.50686 0.22888 0.50679 0.22786 0.50686 0.22887 0.50679 0.22786 0.51617 0.24913 0.51617 0.24913 0.50834 0.26178 0.50587 0.22341 0.51165 0.26005 0.50834 0.26178 0.50587 0.22341 0.51165 0.26005 0.51587 0.25694 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 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 -0.192907 -0.192902 -0.351481 -0.511525 -0.511525 0.235915 0.142423 0.142422 0.380929 0.380930 -0.425908 -0.425908 -0.830027 -0.830029 -0.224020 0.264265 0.265349 0.264272 0.265341 0.234696 0.234697 0.229883 0.270723 0.228300 0.229881 0.270724 0.228299 0.227183 0.00000 6.81010948e-01 3.94377682e-05 2.31339031e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7310 0.0001 0.0001 1.7310 -69.1117 -79.3015 -106.8458 0.0006 0.0006 4.6363 15.9747 5.7848 -21.7595 0.0006 0.0006 4.6363 16.3698 -0.0010 0.0331 -8.4645 0.0020 0.0075 -4.4873 -0.0008 0.0090 7.0445 -1997.5076 -940.2789 -694.9090 -0.0368 -0.0211 -0.0364 81.5180 -0.0279 121.3822 -493.2363 -508.5625 -271.8990 35.3858 -0.0057 -0.0177 0 -669.449846 2.479E-9 2.587E-5 11.8767642,4.3008653,-16.1776295,0.0004265,0.0004653,3.4469499 C01 [X(C12H13N1O2)] 0.6810109 0.0000394 0.0000231 @ -0.000016642 -0.000001693 -0.000000707 -0.000016875 -0.000009516 -0.000002416 -0.000137472 -0.000007184 -0.000002111 -0.000012962 -0.000018379 0.000050950 -0.000013740 0.000006666 -0.000054976 0.000117540 -0.000001180 -0.000000152 0.000066091 0.000015363 -0.000007940 0.000066613 0.000016578 0.000017345 -0.000050814 0.000010022 -0.000008370 -0.000049546 -0.000010096 0.000008312 0.000016641 0.000004909 0.000005482 0.000016872 -0.000005307 -0.000005277 0.000005616 -0.000004338 -0.000000996 0.000005792 0.000004325 0.000000806 0.000006083 -0.000000078 -0.000000002 -0.000002409 0.000002191 -0.000006802 -0.000001939 0.000004747 -0.000005025 -0.000004801 -0.000002331 0.000007574 0.000000405 -0.000004442 0.000004387 0.000003151 -0.000003105 -0.000002043 0.000003247 0.000003082 0.000002041 0.000000377 0.000008085 -0.000002087 0.000002237 0.000002872 0.000000504 -0.000005008 0.000001982 -0.000004432 0.000000340 -0.000008200 0.000002118 0.000002415 -0.000002955 -0.000000641 -0.000005079 -0.000001990 0.000004510 0.000003866 -0.000000029 -0.000000052 190.13389999999993 AuxInfo=1/0/N:13,14,15,11,12,4,5,9,10,7,8,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s6;s6;s9;s10;s9;s10;s11s12;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000296036 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,15,11,12,4,5,9,10,7,8,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s6;s6;s9;s10;s9;s10;s11s12;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5288.inp" -scrdir="/scratch/" chk=000296036-Freq.chk nprocshared=4 mem=3GB #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 000296036 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 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 15.9949146 15.9949146 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 0 0 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 (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| 0.000265 0.000056 0.047601 0.015894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.321042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.0027200532 176 412 176 54 54 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,11,12,4,5,9,10,7,8,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s6;s6;s9;s10;s9;s10;s11s12;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701815 0.000000 2.374522 2.374521 0.000000 2.495031 3.672063 2.393736 0.000000 3.672066 2.495032 2.393738 1.544646 0.000000 2.951648 2.951647 1.450740 3.795861 3.795863 0.000000 1.251049 3.566238 1.425208 1.532586 2.451803 2.535518 0.000000 3.566238 1.251049 1.425208 2.451802 1.532586 2.535517 2.372064 0.000000 3.882185 3.358435 2.471940 4.711254 4.564373 1.421578 3.533126 3.247915 0.000000 3.358413 3.882161 2.471947 4.564324 4.711211 1.421580 3.247929 3.533137 2.492278 0.000000 4.896695 4.499476 3.755120 6.048997 5.937163 2.429774 4.763994 4.559852 1.415860 2.845817 0.000000 4.499460 4.896676 3.755124 5.937125 6.048965 2.429776 4.559862 4.764003 2.845817 1.415860 2.445161 0.000000 4.353597 3.341095 2.914519 4.679868 4.370552 2.565191 3.834259 3.275387 1.516513 3.883551 2.547423 4.362323 0.000000 3.341051 4.353553 2.914531 4.370452 4.679776 2.565194 3.275417 3.834279 3.883551 1.516512 4.362322 2.547422 5.128706 0.000000 5.156122 5.156121 4.254944 6.566243 6.566246 2.804204 5.182757 5.182757 2.459188 2.459187 1.410996 1.410995 3.848613 3.848611 0.000000 2.811634 4.424059 3.155564 1.103064 2.228224 4.486424 2.158559 3.245096 5.194081 5.375534 6.546877 6.688468 4.916848 5.303824 7.191564 0.000000 2.831723 4.367192 3.119754 1.103880 2.222955 4.445906 2.156030 3.200257 5.538599 4.934120 6.807767 6.334869 5.684057 4.391583 7.147833 1.773050 0.000000 4.424027 2.811588 3.155530 2.228222 1.103064 4.486360 3.245096 2.158563 5.375521 5.193951 6.688431 6.546749 5.303885 4.916663 7.191477 2.986695 2.419079 0.000000 4.367231 2.831776 3.119794 2.222957 1.103880 4.445980 3.200258 2.156027 4.934265 5.538622 6.335011 6.807815 4.391791 5.684008 7.147932 2.419085 3.010330 1.773049 0.000000 5.761580 5.156040 4.638274 6.855910 6.680456 3.424412 5.631026 5.323239 2.170799 3.941712 1.095899 3.438179 2.741634 5.458213 2.177283 7.251712 7.691685 7.478505 6.937674 0.000000 5.156014 5.761553 4.638281 6.680398 6.855858 3.424415 5.323254 5.631039 3.941713 2.170799 3.438180 1.095900 5.458215 2.741633 2.177283 7.478516 6.937502 7.251556 7.691708 4.343308 0.000000 3.768543 3.653701 2.780009 4.062716 3.994532 2.838698 3.311413 3.238443 2.182315 4.206144 3.338448 4.881165 1.105869 5.275764 4.541728 4.099690 5.110218 5.036650 3.936569 3.600324 5.957621 0.000000 4.883060 2.632080 3.026604 4.665138 3.997913 2.952102 4.107049 2.879834 2.171372 4.280372 3.216040 4.868010 1.105741 5.405318 4.448102 4.969498 5.673963 4.828418 3.898829 3.407778 5.943607 1.784304 0.000000 5.233280 4.307341 3.993059 5.718076 5.428601 3.467755 4.849174 4.358874 2.168056 4.656239 2.640765 4.861256 1.102712 6.013259 4.047394 5.858876 6.737834 6.369028 5.352750 2.375831 5.935969 1.785569 1.786243 0.000000 3.653630 3.768480 2.780004 3.994384 4.062575 2.838692 3.238451 3.311425 4.206138 2.182315 4.881165 3.338457 5.275752 1.105869 4.541732 5.036527 3.936319 4.099455 5.110108 5.957619 3.600336 5.423738 5.333222 6.251207 0.000000 2.632042 4.883045 3.026636 3.997839 4.665080 2.952114 2.879890 4.107092 4.280380 2.171369 4.868009 3.216027 5.405333 1.105740 4.448092 4.828373 3.898651 4.969363 5.673938 5.943606 3.407757 5.333250 5.792391 6.302419 1.784304 0.000000 4.307306 5.233217 3.993068 5.428492 5.717967 3.467756 4.358909 4.849187 4.656238 2.168056 4.861255 2.640766 6.013257 1.102712 4.047393 6.368959 5.352524 5.858659 6.737767 5.935967 2.375833 6.251219 6.302400 6.821789 1.785569 1.786242 0.000000 6.151552 6.151549 5.350566 7.655344 7.655347 3.899826 6.254333 6.254333 3.448711 3.448711 2.175970 2.175970 4.722361 4.722360 1.095622 8.266438 8.222124 8.266347 8.222227 2.506750 2.506752 5.459931 5.327639 4.728220 5.459939 5.327626 4.728221 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,11,12,4,5,9,10,7,8,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s6;s6;s9;s10;s9;s10;s11s12;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9542869 0.5105302 0.4325247 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= 6786 NPrTT= 34807 LenC2= 6422 LenP2D= 21977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.91D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.077908528629 -668.803770846701 0.274137681928 -669.331058414743 -0.527287568042 -669.435000107418 -0.103941692675 -669.445044987426 -0.010044880009 -669.449714743670 -0.004669756244 -669.449858563084 -0.000143819414 -669.449872669255 -0.000014106171 -669.449874932269 -0.000002263014 -669.449858176671 0.000016755598 -669.449858139945 0.000000036726 -669.449858332934 -0.000000192990 -669.449858388930 -0.000000055996 -669.449858413316 -0.000000024386 -669.449858414054 -0.000000000738 -669.449858414091 -0.000000000037 -669.449858414129 -0.000000000038 -669.449858414 17 6.661679467657e+02 -3.533968852681e+03 1.211348327448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 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= 7.57D-15 1.15D-09 XBig12= 2.49D+02 8.47D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 7.88D+01 2.09D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 2.90D-01 5.82D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.23D-04 1.15D-03. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 1.31D-08 2.06D-05. 10 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 3.22D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 8.26D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.772 0.000 137.788 0.000 2.713 100.717 281.993 0.000 269.905 0.001 -14.896 199.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.900S 2018-04-18T00:01:52.000+02:00 -18.76432 -18.76432 -14.06582 -10.02630 -10.02629 -9.94851 -9.93291 -9.93283 -9.92368 -9.92366 -9.90865 -9.90466 -9.90465 -9.89340 -9.89340 -0.98648 -0.96834 -0.88709 -0.79034 -0.74669 -0.71569 -0.68580 -0.64106 -0.63696 -0.61693 -0.57155 -0.56995 -0.52622 -0.50293 -0.46461 -0.44644 -0.43115 -0.42229 -0.41229 -0.39932 -0.38486 -0.37761 -0.37691 -0.36888 -0.36662 -0.36556 -0.36327 -0.36211 -0.35962 -0.33235 -0.31154 -0.30888 -0.30713 -0.30637 -0.25478 -0.24039 -0.22624 -0.21694 -0.21508 -0.07404 -0.04849 -0.03427 -0.02524 0.05776 0.08277 0.08963 0.09130 0.09828 0.10159 0.10425 0.13138 0.13482 0.13846 0.14385 0.14693 0.15252 0.15889 0.16137 0.16603 0.17145 0.17944 0.19233 0.20287 0.21401 0.22242 0.22406 0.23445 0.24410 0.24447 0.25090 0.26069 0.26586 0.28280 0.30141 0.30358 0.31185 0.31732 0.33843 0.34378 0.34579 0.36311 0.36772 0.37061 0.38475 0.38734 0.39257 0.39306 0.39898 0.40765 0.41578 0.42108 0.43043 0.43760 0.45210 0.46818 0.47069 0.50443 0.50583 0.52173 0.53162 0.53787 0.54451 0.58597 0.59801 0.61882 0.63020 0.63286 0.66655 0.68213 0.68686 0.73222 0.73891 0.76380 0.79006 0.80898 0.81146 0.84048 0.87743 0.89578 0.90224 0.91815 0.92687 0.96000 0.98064 0.99970 1.02399 1.04157 1.05063 1.06298 1.09281 1.09727 1.13462 1.14171 1.14558 1.16061 1.18491 1.19301 1.20178 1.25494 1.27481 1.32883 1.41643 1.44279 1.51889 1.67852 1.71824 22.29813 22.39775 22.44121 22.55326 22.56223 22.59736 22.63423 22.64021 22.64250 22.68791 22.69444 22.80041 31.52995 41.53536 41.55399 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 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 -0.192912 -0.192908 -0.351466 -0.511522 -0.511522 0.236113 0.142350 0.142348 0.380820 0.380822 -0.425820 -0.425819 -0.830018 -0.830020 -0.224045 0.264268 0.265369 0.264275 0.265361 0.234658 0.234658 0.229893 0.270729 0.228290 0.229891 0.270729 0.228289 0.227190 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 O O N C C C C C C C C C C C C -0.192912 -0.192908 -0.351466 0.018115 0.018114 0.236113 0.142350 0.142348 0.380820 0.380822 -0.191163 -0.191161 -0.101107 -0.101110 0.003145 0.00000 6.80824213e-01 5.27565754e-06 -1.67844940e-06 1.67771719e+02 -1.52566400e-04 1.37787611e+02 2.35601488e-04 2.71257223e+00 1.00716511e+02 -8.3354 -0.0009 -0.0006 -0.0005 7.0338 8.3747 42.9262 74.4237 80.4795 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 42.8970 74.4099 80.4698 85.3446 127.3288 129.5325 143.0286 164.5256 220.6180 230.3032 308.2253 321.7563 341.1448 435.6264 468.1004 507.2854 520.7584 525.5621 541.0145 562.1026 568.3119 614.5062 625.4191 651.6546 743.6373 746.8105 781.4551 824.8413 898.7464 907.4868 919.2371 980.9281 989.5883 1008.1421 1010.3614 1024.0961 1045.3050 1050.3747 1052.7960 1093.6775 1141.2108 1158.8081 1162.7189 1179.8394 1209.3163 1253.8439 1262.1549 1273.8353 1291.3592 1333.6500 1371.6498 1397.4132 1398.7739 1439.2370 1445.7118 1455.0215 1456.9251 1469.5392 1469.9226 1487.0811 1489.5061 1603.3246 1606.2486 1635.5047 1700.2053 2980.0362 2980.5644 3024.7769 3034.0394 3060.4221 3060.5352 3077.8606 3090.4576 3090.8237 3095.5741 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