Gaussian 09 GINC-KIMIK2021 CBGUSER 000216012 EM64L-G09RevD.01 23-Nov-2017 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 210.1285999999999 0 1 AuxInfo=1/0/N:12,15,14,10,13,8,9,16,11,7,6,5,4,3,2,1/CRV:2.3,3.3,8.3,9.3,12.2,13.2/rA:33OONN2N2NNCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s1s8;s3;s3s4;s9;s2s10;s11;s14;s5s6s15;s8;s8;s9;s10;s10;s13;s13;s12;s12;s12;s14;s1;s15;s2;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23085.inp" -scrdir="/scratch/" chk=000216012.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216012 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 9 28 13 30 8 10 11 5 11 16 7 16 31 32 33 9 17 18 12 19 13 20 21 14 24 25 26 22 23 15 27 16 29 1.4381 0.9879 1.4419 0.9772 1.4926 1.4833 1.3997 1.2886 1.3972 1.376 1.4308 1.4415 1.0421 1.0246 1.0261 1.5508 1.115 1.116 1.5232 1.1137 1.5373 1.1124 1.1213 1.4261 1.0993 1.098 1.0931 1.1036 1.1052 1.3842 1.0879 1.417 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 9 13 8 8 10 5 4 7 7 16 6 6 32 3 3 3 9 9 17 1 1 1 8 8 12 3 3 3 13 13 20 3 3 4 9 9 9 24 24 25 2 2 2 10 10 22 11 11 15 14 14 16 5 5 6 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 28 30 10 11 11 11 16 16 31 31 32 33 33 9 17 18 17 18 18 8 12 19 12 19 19 13 20 21 20 21 21 4 14 14 24 25 26 25 26 26 10 22 23 22 23 23 15 27 27 16 29 29 6 15 15 110.5012 110.4281 114.8071 118.7166 118.7397 121.5212 121.8264 116.2814 107.3003 111.3149 113.6255 107.7684 106.9474 109.8627 109.3871 111.7962 111.561 108.9342 105.24 108.8266 104.2178 108.0739 112.4476 111.3288 111.5778 113.9251 109.843 107.4428 110.5587 108.4685 106.2595 117.3864 123.2399 119.1352 110.1758 111.3125 112.0516 105.9965 108.3783 108.7006 104.1706 109.816 108.2061 112.8995 111.6646 109.8447 118.8134 120.6441 120.5417 118.3813 121.0851 120.523 117.7387 120.3013 121.6799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 28 28 28 30 30 30 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 11 5 5 4 4 16 16 31 31 7 7 31 31 3 3 3 17 17 17 18 18 18 1 1 1 8 8 8 19 19 19 3 3 3 20 20 20 21 21 21 3 3 4 4 11 11 27 27 14 14 29 29 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 11 11 16 16 7 7 7 7 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 12 19 10 22 23 9 17 18 9 17 18 13 20 21 13 20 21 4 14 4 14 16 3 14 6 15 32 33 32 33 5 15 5 15 1 12 19 1 12 19 1 12 19 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 23 15 27 15 27 16 29 16 29 5 6 5 6 59.8246 179.9937 -61.2056 -168.2328 -47.0634 72.8288 -124.2448 -1.4691 114.6886 86.7484 -150.4759 -34.3182 -69.1963 166.1558 50.9802 79.8028 -44.8451 -160.0207 -16.603 169.0658 -164.3884 21.2803 -1.7953 -173.0122 1.5605 -172.8987 1.1243 24.3549 -93.9571 -100.9847 140.7033 -125.8086 60.2558 -2.5308 -176.4664 -116.5314 128.5314 2.4815 121.9855 7.0483 -119.0016 6.241 -108.6963 125.2539 57.5778 -59.7126 178.3254 175.2798 57.9894 -63.9727 -58.8052 -176.0956 61.9424 88.8732 -30.2184 -154.5734 -146.8627 94.0457 -30.3093 -30.7249 -149.8165 85.8285 173.5755 -6.0997 -0.6617 179.6631 0.0448 178.8636 179.7203 -1.4608 -0.2287 173.5539 -179.0545 -5.2719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7671 LenP2D= 25031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.72D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00288 0.00371 0.00585 0.00665 0.00777 0.00881 0.00952 0.01033 0.01071 0.01495 0.01724 0.01794 0.01937 0.01989 0.02099 0.02266 0.02300 0.02471 0.04169 0.04254 0.04593 0.04929 0.05399 0.05479 0.05547 0.05616 0.05841 0.06013 0.06332 0.07750 0.09639 0.09766 0.10968 0.13077 0.13424 0.13777 0.15004 0.15706 0.15907 0.15952 0.16000 0.16017 0.16036 0.16056 0.16344 0.17235 0.20981 0.21384 0.21856 0.22034 0.22444 0.22872 0.24332 0.24358 0.24673 0.25247 0.25598 0.28428 0.29127 0.29948 0.31351 0.31795 0.32026 0.32109 0.32210 0.32623 0.32872 0.33134 0.33261 0.33749 0.33872 0.33966 0.34536 0.34923 0.35070 0.36723 0.38660 0.39761 0.40227 0.40903 0.41736 0.43077 0.43466 0.43794 0.45572 0.45965 0.47336 0.49721 0.51682 0.54509 0.60693 0.78978 RFO step: Lambda=-5.51913011D-07. 1 2 3 0.00187040 0.00000500 0.00000000 0.00000880 0.00000827 0.00000827 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 R33 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 A55 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 D71 D72 D73 D74 2.75700 1.93391 2.77928 1.86901 2.81495 2.77755 2.62488 2.57885 2.61442 2.59270 2.63163 2.64124 1.93102 1.93277 1.93078 2.94042 2.08344 2.09318 2.90619 2.10968 2.90976 2.09114 2.08888 2.71462 2.08470 2.08920 2.09111 2.09764 2.10190 2.63553 2.06523 2.70056 2.06689 1.86643 1.92444 2.06178 2.11252 2.10877 2.12419 2.08430 2.17437 2.06339 2.04022 2.04037 2.03427 2.04337 2.01531 1.85249 1.89978 1.92674 1.88236 1.88333 1.94525 1.87386 1.92314 1.93643 1.88119 1.90399 2.00567 1.92045 1.89311 1.90277 1.87571 1.86016 2.03641 2.15753 2.08922 1.90342 1.92841 1.94746 1.88004 1.90020 1.90289 1.85891 1.94209 1.93024 1.92561 1.90417 1.90236 2.07693 2.11553 2.09063 2.06273 2.11554 2.10482 2.00195 2.12810 2.15313 0.47480 2.59877 -1.61286 -2.96464 -0.86535 1.25169 -1.78371 0.35712 2.38020 1.37453 -2.76782 -0.74474 -1.54020 2.58757 0.55896 1.58478 -0.57064 -2.59924 -0.24725 2.90081 2.91144 -0.22368 0.03624 3.10421 -0.04359 3.13909 -0.00138 1.20178 -1.33786 -1.82660 1.91695 -3.05937 0.08109 -0.02963 3.11083 -1.42694 2.76897 0.68540 2.75539 0.66812 -1.41545 0.70169 -1.38558 2.81403 0.89618 -1.16711 2.99599 3.02566 0.96237 -1.15772 -1.18768 3.03222 0.91213 1.24728 -0.86260 -2.95201 -2.87111 1.30219 -0.78721 -0.86145 -2.97133 1.22244 -3.13246 -0.00626 0.01578 -3.14120 0.01704 -3.13971 -3.10939 0.01705 -0.02492 3.11788 3.13172 -0.00865 0.00019 -0.00007 -0.00003 0.00000 -0.00008 -0.00003 0.00001 0.00009 -0.00012 -0.00009 -0.00006 -0.00003 -0.00002 0.00005 0.00003 -0.00005 0.00001 0.00005 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00002 0.00005 0.00000 0.00025 -0.00005 0.00003 -0.00015 0.00011 0.00000 -0.00003 0.00003 -0.00005 0.00003 0.00000 -0.00001 -0.00003 -0.00006 0.00001 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00013 0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00001 -0.00006 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00017 -0.00026 0.00014 -0.00002 -0.00001 -0.00006 -0.00008 0.00021 -0.00010 0.00012 0.00035 0.00005 -0.00002 -0.00002 0.00010 -0.00002 0.00000 -0.00013 -0.00020 -0.00003 0.00007 0.00008 0.00001 0.00005 -0.00001 -0.00005 0.00004 -0.00001 -0.00006 0.00003 -0.00001 0.00002 0.00000 -0.00031 0.00014 0.00014 -0.00012 -0.00004 -0.00005 -0.00002 -0.00004 -0.00016 0.00018 -0.00040 -0.00010 -0.00021 -0.00020 0.00002 0.00007 -0.00006 0.00018 0.00000 -0.00006 -0.00012 -0.00020 0.00042 -0.00005 0.00001 -0.00009 0.00001 0.00013 0.00016 -0.00015 -0.00005 0.00004 -0.00011 0.00008 0.00016 0.00014 -0.00003 0.00005 -0.00015 -0.00017 -0.00022 -0.00006 -0.00003 0.00016 0.00010 0.00004 0.00003 -0.00006 0.00003 -0.00003 -0.00008 0.00010 0.00003 0.00002 -0.00005 -0.00186 -0.00145 -0.00162 -0.00215 -0.00212 -0.00213 0.00007 -0.00013 -0.00009 0.00051 0.00031 0.00035 -0.00054 -0.00068 -0.00070 -0.00097 -0.00112 -0.00114 0.00057 0.00069 0.00102 0.00114 0.00005 0.00077 0.00066 -0.00075 -0.00078 0.00020 0.00140 -0.00173 -0.00053 -0.00138 -0.00135 0.00049 0.00052 0.00047 0.00037 0.00015 0.00064 0.00054 0.00032 0.00057 0.00047 0.00025 0.00140 0.00116 0.00130 0.00151 0.00127 0.00141 0.00170 0.00146 0.00161 -0.00009 0.00002 -0.00020 -0.00002 0.00009 -0.00013 -0.00008 0.00003 -0.00018 -0.00076 -0.00091 -0.00064 -0.00079 -0.00005 -0.00053 0.00010 -0.00038 0.00077 0.00074 0.00125 0.00122 0.00049 -0.00020 0.00003 0.00002 -0.00008 -0.00015 0.00013 0.00020 -0.00024 -0.00019 -0.00015 -0.00018 -0.00011 0.00011 0.00011 -0.00023 0.00005 0.00014 -0.00005 -0.00002 -0.00004 -0.00002 -0.00008 0.00016 0.00000 0.00000 0.00007 -0.00005 0.00004 -0.00014 -0.00005 0.00009 0.00000 0.00112 -0.00023 0.00002 -0.00009 0.00006 0.00011 -0.00018 0.00028 -0.00025 0.00039 -0.00059 -0.00044 -0.00073 0.00009 -0.00002 0.00005 -0.00023 0.00033 -0.00025 0.00021 0.00003 -0.00015 -0.00023 0.00021 -0.00007 0.00008 0.00008 -0.00024 0.00025 -0.00025 0.00007 -0.00009 0.00006 0.00004 -0.00002 -0.00024 0.00038 -0.00008 -0.00014 0.00008 -0.00027 -0.00022 0.00033 0.00011 0.00000 0.00005 -0.00010 0.00005 0.00004 0.00003 -0.00009 0.00006 0.00004 0.00012 -0.00016 -0.00122 -0.00136 -0.00152 -0.00412 -0.00428 -0.00415 -0.00135 -0.00160 -0.00188 -0.00029 -0.00055 -0.00083 0.00070 0.00025 0.00025 -0.00035 -0.00080 -0.00080 0.00016 0.00007 0.00123 0.00115 -0.00021 0.00061 0.00069 -0.00036 -0.00040 0.00126 0.00437 -0.00329 -0.00018 -0.00393 -0.00389 0.00052 0.00056 0.00165 0.00163 0.00173 0.00180 0.00178 0.00188 0.00203 0.00201 0.00210 0.00105 0.00129 0.00110 0.00118 0.00143 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-0.00628 -0.00641 -0.00628 -0.00128 -0.00173 -0.00197 0.00021 -0.00025 -0.00048 0.00016 -0.00044 -0.00045 -0.00132 -0.00193 -0.00194 0.00073 0.00076 0.00226 0.00229 -0.00017 0.00139 0.00135 -0.00111 -0.00118 0.00145 0.00576 -0.00502 -0.00070 -0.00532 -0.00525 0.00102 0.00109 0.00212 0.00201 0.00188 0.00244 0.00232 0.00220 0.00260 0.00248 0.00236 0.00244 0.00245 0.00240 0.00269 0.00270 0.00265 0.00295 0.00296 0.00291 -0.00113 -0.00065 -0.00100 -0.00071 -0.00022 -0.00057 -0.00068 -0.00020 -0.00055 -0.00124 -0.00151 -0.00121 -0.00148 -0.00007 -0.00056 0.00020 -0.00029 0.00128 0.00120 0.00177 0.00170 2.75767 1.93345 2.77945 1.86900 2.81487 2.77734 2.62494 2.57926 2.61408 2.59264 2.63183 2.64112 1.93090 1.93287 1.93098 2.94017 2.08349 2.09319 2.90594 2.10963 2.90980 2.09120 2.08882 2.71483 2.08470 2.08914 2.09122 2.09757 2.10189 2.63542 2.06517 2.70068 2.06688 1.86724 1.92435 2.06194 2.11231 2.10879 2.12425 2.08410 2.17466 2.06304 2.04085 2.03938 2.03373 2.04243 2.01519 1.85248 1.89990 1.92645 1.88287 1.88308 1.94540 1.87377 1.92279 1.93662 1.88135 1.90392 2.00565 1.92054 1.89300 1.90318 1.87530 1.86018 2.03636 2.15748 2.08933 1.90356 1.92830 1.94781 1.88001 1.89992 1.90280 1.85842 1.94181 1.93055 1.92589 1.90428 1.90245 2.07686 2.11552 2.09070 2.06273 2.11537 2.10498 2.00203 2.12823 2.15292 0.47172 2.59597 -1.61600 -2.97091 -0.87176 1.24541 -1.78499 0.35539 2.37823 1.37474 -2.76806 -0.74522 -1.54004 2.58713 0.55851 1.58345 -0.57256 -2.60118 -0.24652 2.90158 2.91370 -0.22139 0.03607 3.10559 -0.04223 3.13798 -0.00256 1.20323 -1.33210 -1.83161 1.91624 -3.06469 0.07584 -0.02861 3.11192 -1.42482 2.77098 0.68729 2.75784 0.67045 -1.41325 0.70429 -1.38310 2.81639 0.89862 -1.16465 2.99839 3.02835 0.96507 -1.15507 -1.18472 3.03518 0.91504 1.24615 -0.86325 -2.95300 -2.87182 1.30197 -0.78778 -0.86214 -2.97154 1.22190 -3.13370 -0.00777 0.01458 3.14051 0.01697 -3.14027 -3.10919 0.01676 -0.02365 3.11909 3.13350 -0.00696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000044 0.008322 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223320e-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 R33 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 9 28 13 30 8 10 11 5 11 16 7 16 31 32 33 9 17 18 12 19 13 20 21 14 24 25 26 22 23 15 27 16 29 1.4589 1.0234 1.4707 0.989 1.4896 1.4698 1.389 1.3647 1.3835 1.372 1.3926 1.3977 1.0219 1.0228 1.0217 1.556 1.1025 1.1077 1.5379 1.1164 1.5398 1.1066 1.1054 1.4365 1.1032 1.1056 1.1066 1.11 1.1123 1.3947 1.0929 1.4291 1.0937 -DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A55 9 13 8 8 10 5 4 7 7 16 6 6 32 3 3 3 9 9 17 1 1 1 8 8 12 3 3 3 13 13 20 3 3 4 9 9 9 24 24 25 2 2 2 10 10 22 11 11 15 14 14 16 5 5 6 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 28 30 10 11 11 11 16 16 31 31 32 33 33 9 17 18 17 18 18 8 12 19 12 19 19 13 20 21 20 21 21 4 14 14 24 25 26 25 26 26 10 22 23 22 23 23 15 27 27 16 29 29 6 15 15 106.9383 110.2624 118.1313 121.0383 120.8234 121.7074 119.4216 124.5821 118.2233 116.8958 116.9047 116.5554 117.0762 115.4689 106.1399 108.8492 110.3941 107.8512 107.9068 111.4546 107.3643 110.1879 110.9491 107.7845 109.0908 114.9162 110.0336 108.4674 109.0206 107.4703 106.5792 116.678 123.6176 119.7034 109.0577 110.4895 111.5813 107.7184 108.8735 109.0274 106.5075 111.2734 110.5948 110.3293 109.1008 108.9974 118.9994 121.2107 119.7841 118.1855 121.2117 120.5971 114.7036 121.9311 123.3653 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 D71 D72 D73 28 28 28 30 30 30 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 11 5 5 4 4 16 16 31 31 7 7 31 31 3 3 3 17 17 17 18 18 18 1 1 1 8 8 8 19 19 19 3 3 3 20 20 20 21 21 21 3 3 4 4 11 11 27 27 14 14 29 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 9 9 9 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 11 11 16 16 7 7 7 7 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 12 19 10 22 23 9 17 18 9 17 18 13 20 21 13 20 21 4 14 4 14 16 3 14 6 15 32 33 32 33 5 15 5 15 1 12 19 1 12 19 1 12 19 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 23 15 27 15 27 16 29 16 29 5 6 5 27.2042 148.8986 -92.4101 -169.8613 -49.5809 71.7167 -102.199 20.4617 136.3755 78.7549 -158.5843 -42.6706 -88.2472 148.2566 32.0263 90.8011 -32.6952 -148.9255 -14.1662 166.2044 166.8134 -12.816 2.0763 177.858 -2.4973 179.8567 -0.0793 68.8569 -76.6538 -104.6563 109.833 -175.2889 4.6461 -1.6974 178.2376 -81.7576 158.6505 39.2707 157.8725 38.2806 -81.0992 40.204 -79.3878 161.2323 51.3473 -66.8702 171.6576 173.3573 55.1398 -66.3324 -68.049 173.7335 52.2613 71.4639 -49.4234 -169.1377 -164.5025 74.6102 -45.1041 -49.3576 -170.2449 70.0409 -179.4769 -0.3587 0.9044 180.0226 0.9761 -179.892 -178.155 0.9769 -1.4279 178.6416 179.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 210.1285999999999 AuxInfo=1/0/N:12,15,14,10,13,8,9,16,11,7,6,5,4,3,2,1/CRV:2.3,3.3,8.3,9.3,12.2,13.2/rA:33OONN2N2NNCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s1s8;s3;s3s4;s9;s2s10;s11;s14;s5s6s15;s8;s8;s9;s10;s10;s13;s13;s12;s12;s12;s14;s1;s15;s2;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478635 0.000000 3.448386 3.150819 0.000000 3.149797 5.095016 2.389688 0.000000 4.079619 6.243446 3.582085 1.288591 0.000000 6.453033 8.066073 5.573072 3.610071 2.412021 0.000000 7.366320 9.066855 6.420157 4.646581 3.511606 1.430816 0.000000 2.431575 3.118948 1.492638 2.784876 4.070233 6.352573 7.332240 0.000000 1.438145 4.495758 2.491143 3.200856 4.360084 6.706994 7.541675 1.550769 0.000000 4.773170 2.351101 1.483341 3.732616 4.817871 6.512515 7.280249 2.507226 3.623544 0.000000 3.785238 4.183623 1.399731 1.397198 2.344183 4.180496 5.059938 2.488963 3.267778 2.481175 0.000000 2.337632 4.820288 3.658161 4.712131 5.875367 8.228685 9.042806 2.555192 1.523219 4.416438 4.679181 0.000000 5.553735 1.441901 2.532418 4.375777 5.393662 6.962259 7.887904 3.150789 4.583643 1.537300 3.255399 5.288463 0.000000 5.164444 4.833451 2.486243 2.434373 2.769320 3.738570 4.404776 3.821578 4.604846 2.932979 1.426105 5.974674 3.589956 0.000000 5.818420 6.107682 3.720975 2.773522 2.422513 2.496241 3.084297 4.903321 5.533429 4.313128 2.419188 6.994600 4.853102 1.384175 0.000000 5.343793 6.716126 4.137832 2.328928 1.375995 1.441539 2.439632 4.988220 5.415339 5.093595 2.745030 6.936052 5.630193 2.405881 1.416953 0.000000 3.209740 2.364388 2.139193 3.840582 5.122633 7.350433 8.342568 1.115010 2.217884 2.502718 3.359752 2.573343 2.864196 4.552600 5.747486 5.971932 0.000000 2.400106 3.443421 2.170381 2.560793 3.749252 6.049010 7.180047 1.116029 2.184849 3.232666 2.670890 3.204950 3.482863 4.028771 4.920989 4.789709 1.772844 0.000000 2.074199 5.011898 2.490639 3.136928 4.175623 6.367089 7.020758 2.213923 1.113668 3.618911 3.091579 2.192755 4.851538 4.250740 5.125615 5.079566 2.964906 2.971146 0.000000 5.513615 3.268131 2.134951 4.063367 4.961633 6.328636 6.917560 3.445280 4.371706 1.112422 2.683498 5.235615 2.191313 2.597375 3.940358 4.956256 3.579027 4.162777 4.109760 0.000000 4.854975 2.360411 2.110611 4.498983 5.662393 7.482556 8.203393 2.671428 3.527804 1.121275 3.366115 3.947275 2.170864 3.938360 5.315757 6.047027 2.342048 3.603384 3.548408 1.786958 0.000000 5.458557 2.091898 2.661933 3.910005 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85956 0.93859 0.90555 1.09161 1.15742 1.21611 0.31840 0.41431 0.43484 1.13231 0.85954 0.94281 0.90536 1.04128 1.29981 1.11601 0.32016 0.50838 0.32833 1.15923 0.83097 0.82064 0.74344 0.93434 0.98244 1.14153 0.03211 0.13622 0.34507 1.15980 0.83015 0.89114 0.77499 1.00702 0.99184 0.90773 0.10008 0.20267 0.26246 1.15983 0.83015 0.89896 0.76815 0.87663 1.09665 0.92585 -0.04489 0.29389 0.28510 1.15942 0.83086 0.84376 0.79299 0.91548 1.10931 0.98792 0.12547 0.33613 0.24365 1.15949 0.83091 0.86006 0.77511 0.99911 1.11757 0.90246 0.30549 0.41207 0.16616 1.17434 0.81410 0.73509 0.67533 0.85107 0.88180 0.89790 0.13170 0.10019 0.17225 1.17447 0.81412 0.75077 0.51117 0.90864 0.77825 0.85355 0.10011 0.02968 0.07095 1.17432 0.81419 0.73346 0.64987 0.95574 0.78459 0.89218 0.23544 0.06892 0.12628 1.17436 0.81419 0.77238 0.28454 0.87438 0.87322 0.81491 -0.02726 0.06623 0.16573 1.17422 0.81427 0.72908 0.67530 0.87033 0.92863 0.92684 0.13212 0.23744 0.24293 1.17441 0.81427 0.75045 0.59211 0.73542 0.94261 0.91509 0.04244 0.17688 0.15532 1.17430 0.81413 0.75241 0.48233 0.91754 0.91253 0.81528 -0.01539 0.17393 0.23588 1.17435 0.81410 0.75543 0.49518 0.94683 0.87910 0.80491 0.13736 0.09432 0.19293 1.17436 0.81415 0.76947 0.32397 0.84285 0.87814 0.84071 -0.08819 0.16342 0.21516 0.50582 0.23382 0.50436 0.24477 0.51611 0.27691 0.51423 0.28505 0.50284 0.23385 0.51597 0.26500 0.51804 0.27714 0.51106 0.25186 0.51143 0.25749 0.51489 0.28756 0.51777 0.25316 0.47741 0.15308 0.51501 0.23683 0.49499 0.15555 0.48968 0.20092 0.50583 0.21898 0.50683 0.21069 -1.0220 -7.1447 1.8061 7.4400 -100.1084 -96.3838 -91.9236 -1.7388 -9.9335 4.5926 -3.9698 -0.2452 4.2150 -1.7388 -9.9335 4.5926 7.9814 -57.2557 -31.8748 -5.2313 -48.2507 15.7796 9.4230 -8.0454 -17.2751 22.2603 -4519.8199 -1591.7943 -328.4791 403.2394 -281.2652 52.2612 41.7230 -125.4293 12.9318 -1057.0401 -699.8155 -274.8978 35.7849 -67.9358 0.2217 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 0 0 0 210.1285999999999 AuxInfo=1/0/N:12,15,14,10,13,8,9,16,11,7,6,5,4,3,2,1/CRV:2.3,3.3,8.3,9.3,12.2,13.2/rA:33OONN2N2NNCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s1s8;s3;s3s4;s9;s2s10;s11;s14;s5s6s15;s8;s8;s9;s10;s10;s13;s13;s12;s12;s12;s14;s1;s15;s2;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.712629 0.000000 3.253116 3.034898 0.000000 2.686107 5.166871 2.359881 0.000000 3.648466 6.348725 3.631867 1.364666 0.000000 5.923931 8.031061 5.542420 3.597549 2.332112 0.000000 7.227215 8.836420 6.519365 4.822048 3.652747 1.392597 0.000000 2.492053 3.226890 1.489609 2.795745 4.147361 6.342016 7.483780 0.000000 1.458944 4.585798 2.575563 3.182372 4.434538 6.716089 7.934137 1.556005 0.000000 4.504878 2.412655 1.469814 3.714247 4.876833 6.510291 7.290721 2.538486 3.543365 0.000000 3.410195 4.133068 1.389029 1.383489 2.400198 4.160081 5.136129 2.506401 3.317079 2.486358 0.000000 2.415134 5.108716 3.874554 4.581588 5.791144 8.111660 9.374452 2.549004 1.537892 4.644096 4.765238 0.000000 5.691278 1.470731 2.537363 4.645608 5.710994 7.147566 7.814257 3.394224 4.709125 1.539781 3.380799 5.606338 0.000000 4.774303 4.644739 2.490469 2.438685 2.814368 3.728613 4.365092 3.839578 4.699479 2.950990 1.436517 6.160372 3.534720 0.000000 5.383974 5.960781 3.735216 2.798308 2.449214 2.488538 2.975945 4.933763 5.638067 4.339832 2.439513 7.124951 4.873649 1.394664 0.000000 4.886331 6.681136 4.151996 2.363087 1.371999 1.397686 2.470298 5.023993 5.496357 5.120878 2.766164 6.933350 5.802458 2.422832 1.429075 0.000000 3.410458 2.509587 2.085073 3.847013 5.192443 7.326516 8.415109 1.102509 2.198250 2.534770 3.346112 2.645925 3.075313 4.523298 5.737166 5.983745 0.000000 2.582537 3.634122 2.124149 2.634057 3.851324 6.052788 7.255795 1.107664 2.169045 3.346657 2.693160 2.932012 3.917739 4.023299 4.932443 4.825061 1.787012 0.000000 2.121090 4.753385 2.676627 3.558093 4.776753 6.925234 8.049987 2.174546 1.116395 3.304116 3.455917 2.175897 4.669789 4.677797 5.669631 5.683769 2.657418 3.060433 0.000000 4.979161 3.361641 2.121143 3.929490 4.912005 6.267011 6.899177 3.411467 4.181047 1.106584 2.640691 5.414055 2.169350 2.665753 3.980039 4.928509 3.574289 4.212616 3.731244 0.000000 4.527639 2.530861 2.100369 4.379435 5.632591 7.413685 8.249678 2.617552 3.322690 1.105390 3.327752 4.178489 2.148201 3.971336 5.337528 6.022848 2.328228 3.615771 2.916982 1.773266 0.000000 5.922589 2.140055 2.744177 4.409094 5.291991 6.499871 7.088834 3.742170 5.161475 2.188760 3.164585 6.171892 1.110021 3.044801 4.247421 5.224236 3.640107 4.007112 5.248204 2.612663 3.074692 0.000000 6.609174 2.133323 3.463944 5.580199 6.594684 7.867254 8.403077 4.374972 5.564484 2.174619 4.250335 6.426055 1.112280 4.168717 5.471889 6.550741 3.981890 4.991972 5.358892 2.403010 2.541219 1.809181 0.000000 2.580258 6.170342 4.710128 5.112047 6.204965 8.494298 9.778806 3.497604 2.165649 5.501321 5.461113 1.103177 6.587060 6.848917 7.714074 7.401964 3.713270 3.852272 2.549523 6.152696 4.999931 7.157620 7.369259 0.000000 2.729375 5.219398 4.227486 4.729074 5.875941 8.203522 9.507593 2.760472 2.185782 5.129163 5.038177 1.105556 5.883939 6.458860 7.362986 7.076098 2.821985 2.730249 3.098667 6.002011 4.797855 6.331226 6.795072 1.783707 0.000000 3.391023 4.751578 4.102747 5.293432 6.581552 8.874524 10.081113 2.868133 2.200342 4.534955 5.215367 1.106567 5.385344 6.532468 7.634496 7.623497 2.545989 3.451183 2.485814 5.348311 3.855499 6.108320 6.083033 1.797570 1.801230 0.000000 5.544957 4.296837 2.780745 3.433873 3.907106 4.634775 5.057729 4.243446 5.223351 2.665889 2.210199 6.625604 2.980912 1.092870 2.157239 3.420503 4.704703 4.571775 5.080807 2.187452 3.719840 2.487204 3.384804 7.377906 6.978847 6.830344 0.000000 1.023381 5.533251 2.828067 1.695850 2.639059 4.938383 6.243929 2.438266 2.011419 4.211828 2.624998 3.238002 5.339269 3.938139 4.434097 3.882917 3.509501 2.361664 2.594672 4.607610 4.482910 5.398712 6.289959 3.567743 3.434845 4.134678 4.805452 0.000000 6.461946 6.603814 4.652720 3.891624 3.433138 2.763742 2.700960 5.934699 6.679660 5.031002 3.445066 8.173195 5.402262 2.173089 1.093749 2.197662 6.670223 5.959255 6.643745 4.526025 6.055623 4.694928 5.840675 8.769479 8.429381 8.636545 2.504396 5.519578 0.000000 6.532610 0.989035 3.863495 5.834531 6.934259 8.491583 9.236684 4.045661 5.464374 3.286805 4.818446 5.913587 2.036850 5.193553 6.435962 7.191055 3.334214 4.266195 5.708662 4.149078 3.492844 2.365777 2.489713 6.997821 5.898608 5.552528 4.785889 6.306157 6.998099 0.000000 5.841511 8.583922 5.999323 3.819780 2.456501 1.021852 2.080730 6.598574 6.817501 7.107066 4.662939 8.127363 7.815968 4.494032 3.380850 2.071202 7.632347 6.219153 7.108527 6.948816 7.944593 7.212457 8.605556 8.417535 8.157883 8.980615 5.475994 4.901844 3.771153 9.066047 0.000000 7.501323 9.117882 6.735063 5.184138 4.108758 2.067469 1.022777 7.794729 8.161448 7.381230 5.381158 9.646618 7.992385 4.507933 3.157421 2.900800 8.718929 7.702876 8.138920 6.849661 8.304144 7.338943 8.483190 10.007768 9.889569 10.313266 5.099370 6.559214 2.724832 9.570967 2.743611 0.000000 7.801330 8.837551 6.795748 5.261613 4.172516 2.062874 1.021723 7.796655 8.418436 7.495325 5.442786 9.842389 7.821109 4.552247 3.192878 2.942394 8.660718 7.509982 8.586312 7.138983 8.515700 6.988878 8.384537 10.333910 9.912574 10.508581 5.127338 6.791213 2.729869 9.134129 2.765031 1.743933 0.000000 0.7359921 0.2960769 0.2208923 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7645 LenP2D= 24963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -775.989047095771 -775.980207720209 0.008839375563 -775.985163634107 -0.004955913898 -776.103725262654 -0.118561628547 -776.173221732950 -0.069496470296 -776.167958406712 0.005263326238 -776.255576065622 -0.087617658910 -776.260387523857 -0.004811458235 -776.261131136598 -0.000743612741 -776.261213655887 -0.000082519288 -776.261220309036 -0.000006653150 -776.261221292622 -0.000000983586 -776.261342000325 -0.000120707703 -776.261342274124 -0.000000273798 -776.261342201088 0.000000073035 -776.261342349068 -0.000000147980 -776.261342369061 -0.000000019992 -776.261342369373 -0.000000000312 -776.261342369454 -0.000000000081 -776.261342369513 -0.000000000059 -776.261342370 20 7.731118868986e+02 -4.092675525710e+03 1.403448751337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02092056e-01 -2.81093302e+00 7.10579716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000230116 0.025937691 -0.011216029 0.020579529 0.005616673 -0.002080089 -0.000379666 -0.013722824 -0.017651384 0.068705377 -0.015444545 0.013397200 -0.065478078 0.022304378 -0.016298526 0.025862590 0.021597188 -0.002345201 -0.015532427 -0.018244413 0.007011846 0.002401009 -0.002098647 0.003721666 0.002120842 0.002792821 -0.005096508 -0.005426214 0.003222125 0.013755754 0.003606511 0.003707704 0.007505500 0.003412615 0.004697068 0.004954603 -0.000561050 -0.004244202 0.005011462 0.009407252 -0.004726425 0.002813126 -0.010248796 0.002927518 0.000342835 -0.009668715 -0.002060721 -0.011169288 -0.008823619 0.000909924 0.005645202 -0.001985192 0.000222960 0.007552926 0.003761854 -0.008005254 0.000468354 0.004114461 0.002643943 -0.003166617 -0.008332499 -0.003201021 -0.006882927 -0.008012898 0.001422166 0.001913298 -0.006638415 -0.002476601 0.003196754 -0.001075157 0.002598074 0.002751253 0.000050373 -0.002255217 -0.005475247 0.002170989 -0.006353355 0.004653574 -0.001802117 -0.003026456 0.000944770 -0.006007834 -0.006405301 -0.000395043 -0.002623027 -0.002651765 0.000601327 0.004214369 -0.004115878 -0.009226610 0.004921612 -0.010694123 0.000232167 0.006345746 0.008952475 0.006499959 -0.008849311 0.000174038 -0.001970107 0.068705377 0.012676634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.290782255282 -776.290821405303 -0.000039150020 -776.290820808997 0.000000596306 -776.290821632200 -0.000000823203 -776.290821960416 -0.000000328216 -776.290821986034 -0.000000025618 -776.290821987893 -0.000000001859 -776.290821988217 -0.000000000324 -776.290821988233 -0.000000000016 -776.290821988217 0.000000000016 -776.290821988 10 7.726791604028e+02 -4.088509572882e+03 1.401848998543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774902 -18.689799 -14.043057 -14.028404 -14.026287 -14.025186 -14.025034 -9.978768 -9.976172 -9.963251 -9.947563 -9.934452 -9.933953 -9.920198 -9.914129 -9.860382 -0.942494 -0.940185 -0.910278 -0.874146 -0.860621 -0.772039 -0.746546 -0.709731 -0.690881 -0.659466 -0.623799 -0.599669 -0.590882 -0.548869 -0.509968 -0.502841 -0.496408 -0.484255 -0.480246 -0.467264 -0.452150 -0.434016 -0.421602 -0.402738 -0.396099 -0.388611 -0.380547 -0.373018 -0.361564 -0.354704 -0.339052 -0.319664 -0.312888 -0.303077 -0.295679 -0.287483 -0.277706 -0.276984 -0.238177 -0.235289 -0.216871 -0.215315 -0.185925 -0.165294 -0.163400 -0.084502 -0.028330 0.022849 0.040712 0.061206 0.073077 0.081300 0.089679 0.092860 0.101176 0.111574 0.116770 0.127450 0.131344 0.133713 0.135813 0.141296 0.148748 0.153944 0.159180 0.165110 0.180218 0.190263 0.196968 0.199113 0.211025 0.213184 0.221672 0.229916 0.239151 0.242767 0.248306 0.265321 0.269588 0.279160 0.292847 0.298038 0.309167 0.318224 0.322257 0.328848 0.343615 0.352599 0.354289 0.361873 0.363594 0.369035 0.379352 0.394436 0.401272 0.408287 0.412563 0.423272 0.435825 0.447347 0.460590 0.463692 0.473320 0.479197 0.490000 0.503138 0.509887 0.532220 0.555178 0.573736 0.584419 0.592936 0.608476 0.620730 0.631927 0.645311 0.660242 0.681202 0.709860 0.719797 0.753984 0.791489 0.798666 0.825353 0.837668 0.849500 0.862963 0.881743 0.893010 0.901815 0.913333 0.921894 0.938926 0.943448 0.955162 0.976744 0.989427 1.000952 1.013003 1.027942 1.051848 1.071368 1.093056 1.094522 1.107368 1.114979 1.125615 1.145926 1.193354 1.229710 1.249635 1.271353 1.306352 1.340861 1.392097 1.407941 1.467347 1.481990 1.493577 1.618889 1.630468 1.785598 22.305514 22.474529 22.509688 22.525289 22.565597 22.590675 22.638971 22.671136 22.724050 31.385086 31.453050 31.509504 31.544902 31.601055 41.456973 41.603474 29.119198 29.117789 22.047895 22.046539 22.046554 22.047146 22.051072 15.956290 15.955672 15.960097 15.957667 15.954624 15.954528 15.961225 15.957334 15.956420 2.252438 2.197287 1.986167 2.070612 2.301014 1.959728 1.711412 1.755600 1.740668 1.746688 1.551769 1.661632 1.649033 1.644524 1.483700 1.496589 1.409935 1.506732 1.319086 1.472314 1.507088 1.292483 1.418475 1.324969 1.324334 1.457955 1.323876 1.345903 1.264064 1.305443 1.323727 1.276344 1.401708 1.330456 1.976228 1.328121 1.612421 1.510245 1.974607 2.101173 1.831574 1.773572 2.233715 2.139587 1.954535 1.725420 1.832646 1.468942 1.576712 1.415221 1.752999 1.935731 1.437946 1.292906 1.521136 1.330958 1.681292 1.481683 1.421182 1.772432 1.351352 1.562129 1.299792 1.547460 1.582387 1.405884 1.671291 1.265436 1.207616 2.161224 1.566221 1.459630 1.744033 1.488104 1.536388 1.664913 1.390500 1.325611 1.564901 1.691934 1.324296 1.853019 2.148871 1.692847 1.962982 1.666173 1.798680 2.020785 1.516431 1.824831 1.801296 1.821207 1.853108 2.170727 2.217064 2.064187 2.345087 2.094417 2.400220 1.887117 2.216267 2.362155 1.978962 2.144979 2.142114 2.118948 1.991287 2.473796 3.131596 2.275714 2.344997 2.147129 1.898600 2.091095 2.302080 2.467843 2.252102 2.024084 2.292312 2.374651 2.325274 2.446870 2.581612 2.675618 2.667218 3.062067 2.740899 2.942579 3.071857 2.892047 2.920218 2.843722 2.771977 2.789355 2.781989 3.064814 2.642570 2.916984 2.937241 2.814974 2.617561 2.800756 2.760379 2.783065 2.596246 2.606788 2.746695 2.719499 2.918621 2.811184 2.975923 2.969705 2.765277 3.204680 2.990702 3.565501 3.690370 3.466054 3.898326 4.285842 4.579612 5.032757 57.411130 57.406566 57.413067 57.409949 57.393108 57.383025 57.398425 57.376406 57.389753 80.090105 80.069998 80.072000 80.060604 80.055276 105.853230 105.847070 7.726791604028D+02 PT3080.800S 2017-11-23T03:14:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.468667 -0.453989 -0.125990 -0.127873 -0.090318 -0.345000 -0.528427 -0.433768 0.008296 -0.434985 0.187331 -0.731164 -0.299000 -0.262929 -0.294514 0.065945 0.260359 0.250871 0.206985 0.200717 0.263307 0.219025 0.204825 0.237087 0.231073 0.197545 0.229070 0.369502 0.248160 0.349457 0.309402 0.275182 0.282485 0.00000 -14.02519 -14.02503 -9.97877 -9.97617 -9.96325 -9.94756 -9.93445 -9.93395 -9.92020 -9.91413 -9.86038 -0.94249 -0.94019 -0.91028 -0.87415 -0.86062 -0.77204 -0.74655 -0.70973 -0.69088 -0.65947 -0.62380 -0.59967 -0.59088 -0.54887 -0.50997 -0.50284 -0.49641 -0.48425 -0.48025 -0.46726 -0.45215 -0.43402 -0.42160 -0.40274 -0.39610 -0.38861 -0.38055 -0.37302 -0.36156 -0.35470 -0.33905 -0.31966 -0.31289 -0.30308 -0.29568 -0.28748 -0.27771 -0.27698 -0.23818 -0.23529 -0.21687 -0.21532 -0.18592 -0.16529 -0.16340 -0.08450 -0.02833 0.02285 0.04071 0.06121 0.07308 0.08130 0.08968 0.09286 0.10118 0.11157 0.11677 0.12745 0.13134 0.13371 0.13581 0.14130 0.14875 0.15394 0.15918 0.16511 0.18022 0.19026 0.19697 0.19911 0.21103 0.21318 0.22167 0.22992 0.23915 0.24277 0.24831 0.26532 0.26959 0.27916 0.29285 0.29804 0.30917 0.31822 0.32226 0.32885 0.34361 0.35260 0.35429 0.36187 0.36359 0.36903 0.37935 0.39444 0.40127 0.40829 0.41256 0.42327 0.43582 0.44735 0.46059 0.46369 0.47332 0.47920 0.49000 0.50314 0.50989 0.53222 0.55518 0.57374 0.58442 0.59294 0.60848 0.62073 0.63193 0.64531 0.66024 0.68120 0.70986 0.71980 0.75398 0.79149 0.79867 0.82535 0.83767 0.84950 0.86296 0.88174 0.89301 0.90182 0.91333 0.92189 0.93893 0.94345 0.95516 0.97674 0.98943 1.00095 1.01300 1.02794 1.05185 1.07137 1.09306 1.09452 1.10737 1.11498 1.12561 1.14593 1.19335 1.22971 1.24963 1.27135 1.30635 1.34086 1.39210 1.40794 1.46735 1.48199 1.49358 1.61889 1.63047 1.78560 22.30551 22.47453 22.50969 22.52529 22.56560 22.59068 22.63897 22.67114 22.72405 31.38509 31.45305 31.50950 31.54490 31.60105 41.45697 41.60347 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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0.51612 0.24899 0.45105 0.15490 0.51179 0.24484 0.48901 0.15925 0.48875 0.18248 0.49653 0.20425 0.49714 0.20166 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 31 32 33 O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.466116 -0.455922 -0.124322 -0.287075 -0.091806 -0.355263 -0.566040 -0.464710 0.015364 -0.432298 0.298587 -0.701619 -0.292052 -0.264834 -0.310177 0.164107 0.246782 0.243080 0.167671 0.212849 0.258613 0.208267 0.196977 0.239513 0.217003 0.190181 0.234884 0.394054 0.243370 0.351746 0.328765 0.299220 0.301204 0.00000 -1.32522137e+00 -3.41582336e+00 -5.49465957e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3684 -8.6822 -0.1397 9.3137 -83.5503 -96.9011 -93.4910 -2.5245 -3.8550 -0.4868 7.7638 -5.5869 -2.1769 -2.5245 -3.8550 -0.4868 -82.3082 -94.9799 -51.6154 -7.1413 -34.7128 -9.5215 3.1739 -16.7046 -36.1047 3.9640 -4036.5132 -1661.8362 -267.8668 349.7004 -168.8560 -8.1442 -4.2920 -128.3546 -19.8227 -991.9212 -687.8414 -299.8778 21.4839 -91.2620 17.8250 0 -776.290822 3.931E-9 6.042E-5 5.7722284,-4.1537459,-1.6184825,-1.8768763,-2.8661209,-0.361942 C01 [X(C9H17N5O2)] -1.3252214 -3.4158234 -0.0549466 @ -0.000192448 -0.000051401 -0.000058941 -0.000033921 0.000096907 -0.000019273 0.000099472 0.000028217 0.000082465 0.000180603 -0.000149575 0.000023957 -0.000168088 0.000000555 0.000005713 0.000033355 -0.000081480 0.000059129 0.000017562 0.000175085 -0.000090652 -0.000035524 0.000019124 0.000071648 0.000089745 -0.000109316 0.000009810 0.000007713 -0.000012802 -0.000040705 -0.000037004 0.000135751 -0.000074168 -0.000010314 -0.000049378 0.000002876 0.000001596 -0.000037044 -0.000005826 -0.000136071 -0.000057315 0.000020341 0.000056067 -0.000056328 0.000018038 0.000082009 0.000123443 -0.000019959 0.000011222 -0.000007489 0.000001519 0.000014451 -0.000006925 -0.000061117 0.000009151 0.000023238 0.000003148 0.000030057 0.000013353 -0.000012798 0.000003314 0.000003731 -0.000015805 0.000019151 0.000013581 -0.000004217 -0.000007366 -0.000013197 0.000000107 0.000006279 0.000004024 0.000003556 -0.000028099 0.000016094 -0.000002913 0.000018884 0.000017036 0.000000596 -0.000013420 0.000011832 -0.000011429 0.000008252 0.000145778 0.000015871 0.000006599 -0.000009207 0.000002581 0.000003521 -0.000039214 0.000036735 -0.000043137 -0.000022811 0.000003831 -0.000001737 -0.000062631 0.000046155 0.000008127 -0.000061634 0.000009727 210.1285999999999 AuxInfo=1/0/N:12,15,14,10,13,8,9,16,11,7,6,5,4,3,2,1/CRV:2.3,3.3,8.3,9.3,12.2,13.2/rA:33OONN2N2NNCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s1s8;s3;s3s4;s9;s2s10;s11;s14;s5s6s15;s8;s8;s9;s10;s10;s13;s13;s12;s12;s12;s14;s1;s15;s2;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216012 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H17N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1285999999999 0 1 AuxInfo=1/0/N:12,15,14,10,13,8,9,16,11,7,6,5,4,3,2,1/CRV:2.3,3.3,8.3,9.3,12.2,13.2/rA:33OONN2N2NNCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s1s8;s3;s3s4;s9;s2s10;s11;s14;s5s6s15;s8;s8;s9;s10;s10;s13;s13;s12;s12;s12;s14;s1;s15;s2;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14545.inp" -scrdir="/scratch/" chk=000216012-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 000216012 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000081 0.042930 0.013989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.308926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.6906265065 194 452 194 61 61 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 33 33 33 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 0 0 0 210.1285999999999 AuxInfo=1/0/N:12,15,14,10,13,8,9,16,11,7,6,5,4,3,2,1/CRV:2.3,3.3,8.3,9.3,12.2,13.2/rA:33OONN2N2NNCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s1s8;s3;s3s4;s9;s2s10;s11;s14;s5s6s15;s8;s8;s9;s10;s10;s13;s13;s12;s12;s12;s14;s1;s15;s2;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.712629 0.000000 3.253116 3.034898 0.000000 2.686108 5.166870 2.359881 0.000000 3.648466 6.348725 3.631867 1.364666 0.000000 5.923930 8.031060 5.542420 3.597549 2.332112 0.000000 7.227215 8.836419 6.519364 4.822047 3.652747 1.392597 0.000000 2.492052 3.226890 1.489610 2.795745 4.147361 6.342016 7.483780 0.000000 1.458944 4.585797 2.575564 3.182372 4.434538 6.716088 7.934136 1.556005 0.000000 4.504878 2.412655 1.469815 3.714247 4.876833 6.510290 7.290721 2.538487 3.543365 0.000000 3.410194 4.133067 1.389028 1.383489 2.400198 4.160081 5.136129 2.506402 3.317078 2.486357 0.000000 2.415133 5.108715 3.874554 4.581588 5.791144 8.111659 9.374451 2.549003 1.537891 4.644096 4.765238 0.000000 5.691278 1.470731 2.537363 4.645608 5.710994 7.147565 7.814257 3.394225 4.709125 1.539781 3.380798 5.606337 0.000000 4.774303 4.644739 2.490469 2.438685 2.814369 3.728613 4.365091 3.839579 4.699479 2.950990 1.436518 6.160371 3.534719 0.000000 5.383975 5.960781 3.735216 2.798308 2.449215 2.488538 2.975944 4.933764 5.638067 4.339833 2.439514 7.124951 4.873648 1.394664 0.000000 4.886330 6.681136 4.151996 2.363086 1.371998 1.397686 2.470298 5.023993 5.496356 5.120878 2.766164 6.933349 5.802458 2.422832 1.429075 0.000000 3.410458 2.509586 2.085074 3.847013 5.192443 7.326515 8.415109 1.102508 2.198250 2.534770 3.346111 2.645925 3.075313 4.523298 5.737167 5.983744 0.000000 2.582537 3.634122 2.124149 2.634057 3.851324 6.052788 7.255794 1.107664 2.169045 3.346657 2.693160 2.932011 3.917739 4.023300 4.932443 4.825061 1.787012 0.000000 2.121090 4.753386 2.676629 3.558094 4.776753 6.925234 8.049987 2.174547 1.116395 3.304116 3.455917 2.175896 4.669789 4.677797 5.669632 5.683769 2.657419 3.060433 0.000000 4.979160 3.361641 2.121142 3.929489 4.912005 6.267011 6.899177 3.411467 4.181046 1.106583 2.640690 5.414054 2.169349 2.665753 3.980039 4.928509 3.574288 4.212616 3.731244 0.000000 4.527638 2.530861 2.100369 4.379435 5.632591 7.413684 8.249677 2.617552 3.322689 1.105389 3.327751 4.178488 2.148200 3.971336 5.337528 6.022848 2.328227 3.615771 2.916983 1.773266 0.000000 5.922589 2.140054 2.744176 4.409093 5.291991 6.499870 7.088833 3.742170 5.161474 2.188760 3.164584 6.171892 1.110021 3.044800 4.247421 5.224236 3.640107 4.007112 5.248204 2.612663 3.074691 0.000000 6.609173 2.133324 3.463944 5.580199 6.594685 7.867253 8.403077 4.374973 5.564484 2.174619 4.250335 6.426055 1.112280 4.168717 5.471889 6.550741 3.981890 4.991973 5.358892 2.403010 2.541219 1.809181 0.000000 2.580258 6.170341 4.710128 5.112048 6.204965 8.494297 9.778805 3.497603 2.165649 5.501320 5.461113 1.103177 6.587059 6.848917 7.714074 7.401963 3.713270 3.852271 2.549523 6.152695 4.999931 7.157619 7.369258 0.000000 2.729375 5.219397 4.227486 4.729074 5.875942 8.203522 9.507592 2.760472 2.185782 5.129163 5.038176 1.105555 5.883939 6.458860 7.362987 7.076098 2.821985 2.730248 3.098667 6.002010 4.797855 6.331225 6.795072 1.783707 0.000000 3.391023 4.751577 4.102747 5.293432 6.581552 8.874523 10.081112 2.868133 2.200342 4.534955 5.215366 1.106567 5.385343 6.532468 7.634497 7.623496 2.545989 3.451183 2.485813 5.348310 3.855499 6.108319 6.083033 1.797570 1.801230 0.000000 5.544957 4.296836 2.780745 3.433872 3.907107 4.634775 5.057729 4.243446 5.223350 2.665888 2.210198 6.625603 2.980911 1.092870 2.157239 3.420503 4.704703 4.571775 5.080807 2.187452 3.719839 2.487204 3.384804 7.377905 6.978847 6.830343 0.000000 1.023381 5.533251 2.828067 1.695851 2.639059 4.938383 6.243928 2.438266 2.011419 4.211828 2.624998 3.238002 5.339268 3.938139 4.434098 3.882916 3.509501 2.361664 2.594672 4.607609 4.482909 5.398711 6.289958 3.567743 3.434845 4.134678 4.805452 0.000000 6.461946 6.603813 4.652720 3.891623 3.433138 2.763742 2.700960 5.934699 6.679660 5.031002 3.445067 8.173195 5.402262 2.173089 1.093748 2.197662 6.670223 5.959255 6.643746 4.526026 6.055623 4.694928 5.840675 8.769479 8.429382 8.636545 2.504396 5.519578 0.000000 6.532610 0.989035 3.863495 5.834531 6.934259 8.491583 9.236683 4.045662 5.464374 3.286806 4.818446 5.913587 2.036850 5.193553 6.435962 7.191055 3.334215 4.266195 5.708663 4.149078 3.492844 2.365777 2.489713 6.997821 5.898608 5.552528 4.785889 6.306157 6.998099 0.000000 5.841511 8.583922 5.999323 3.819780 2.456501 1.021851 2.080729 6.598574 6.817500 7.107066 4.662940 8.127363 7.815968 4.494033 3.380851 2.071202 7.632347 6.219153 7.108527 6.948816 7.944593 7.212456 8.605556 8.417535 8.157883 8.980615 5.475995 4.901845 3.771154 9.066047 0.000000 7.501323 9.117882 6.735062 5.184137 4.108757 2.067470 1.022777 7.794730 8.161447 7.381230 5.381159 9.646617 7.992384 4.507934 3.157421 2.900800 8.718928 7.702876 8.138920 6.849662 8.304143 7.338943 8.483190 10.007767 9.889569 10.313265 5.099370 6.559213 2.724832 9.570967 2.743611 0.000000 7.801329 8.837551 6.795747 5.261613 4.172516 2.062874 1.021723 7.796656 8.418435 7.495325 5.442787 9.842388 7.821109 4.552247 3.192878 2.942395 8.660718 7.509983 8.586312 7.138983 8.515700 6.988878 8.384538 10.333910 9.912574 10.508581 5.127339 6.791213 2.729870 9.134129 2.765030 1.743933 0.000000 C9H17N5O2 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 0 0 0 210.1285999999999 AuxInfo=1/0/N:12,15,14,10,13,8,9,16,11,7,6,5,4,3,2,1/CRV:2.3,3.3,8.3,9.3,12.2,13.2/rA:33OONN2N2NNCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s1s8;s3;s3s4;s9;s2s10;s11;s14;s5s6s15;s8;s8;s9;s10;s10;s13;s13;s12;s12;s12;s14;s1;s15;s2;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7359922 0.2960769 0.2208923 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= 8515 NPrTT= 43165 LenC2= 7645 LenP2D= 24963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -776.021806974346 -776.024020337084 -0.002213362738 -776.021980075258 0.002040261827 -775.845539939910 0.176440135348 -776.287341557546 -0.441801617636 -776.276488920454 0.010852637092 -776.288015481174 -0.011526560720 -776.290524745107 -0.002509263933 -776.290640031633 -0.000115286526 -776.290699978680 -0.000059947046 -776.290711117335 -0.000011138655 -776.290711978149 -0.000000860814 -776.290827625825 -0.000115647676 -776.290827806135 -0.000000180310 -776.290827951575 -0.000000145440 -776.290828009408 -0.000000057833 -776.290828058647 -0.000000049239 -776.290828060693 -0.000000002046 -776.290828060802 -0.000000000109 -776.290828060836 -0.000000000034 -776.290828061 20 7.726790780876e+02 -4.088509455386e+03 1.401848922731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.11D-15 1.00D-09 XBig12= 4.42D+02 1.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 1.97D+02 2.51D+00. 99 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 3.79D-01 8.56D-02. 99 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 2.54D-04 1.27D-03. 61 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 2.05D-08 1.06D-05. 5 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 1.70D-12 9.72D-08. 2 vectors produced by pass 6 Test12= 8.11D-15 1.00D-09 XBig12= 5.22D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 464 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.407 2.872 144.030 -1.704 9.484 92.808 378.173 -3.371 282.695 -8.542 40.842 157.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1929.400S 2017-11-23T03:22:55.000+01:00 -18.77491 -18.68980 -14.04306 -14.02840 -14.02628 -14.02519 -14.02503 -9.97877 -9.97617 -9.96325 -9.94756 -9.93446 -9.93396 -9.92020 -9.91413 -9.86038 -0.94250 -0.94019 -0.91028 -0.87415 -0.86062 -0.77204 -0.74655 -0.70973 -0.69088 -0.65947 -0.62380 -0.59967 -0.59088 -0.54887 -0.50997 -0.50284 -0.49641 -0.48426 -0.48025 -0.46726 -0.45215 -0.43402 -0.42160 -0.40274 -0.39610 -0.38861 -0.38055 -0.37302 -0.36157 -0.35471 -0.33905 -0.31966 -0.31289 -0.30307 -0.29568 -0.28748 -0.27771 -0.27699 -0.23818 -0.23529 -0.21687 -0.21532 -0.18593 -0.16529 -0.16340 -0.08450 -0.02833 0.02285 0.04071 0.06121 0.07307 0.08130 0.08969 0.09287 0.10118 0.11156 0.11676 0.12744 0.13133 0.13371 0.13581 0.14128 0.14874 0.15394 0.15918 0.16511 0.18022 0.19026 0.19696 0.19911 0.21102 0.21317 0.22167 0.22992 0.23915 0.24276 0.24829 0.26523 0.26957 0.27915 0.29280 0.29802 0.30916 0.31822 0.32227 0.32880 0.34359 0.35260 0.35431 0.36184 0.36358 0.36904 0.37934 0.39444 0.40126 0.40831 0.41255 0.42329 0.43583 0.44736 0.46058 0.46369 0.47332 0.47916 0.48997 0.50312 0.50989 0.53222 0.55518 0.57376 0.58442 0.59290 0.60849 0.62074 0.63192 0.64530 0.66024 0.68121 0.70986 0.71979 0.75396 0.79149 0.79866 0.82535 0.83768 0.84950 0.86296 0.88173 0.89300 0.90180 0.91333 0.92189 0.93892 0.94345 0.95512 0.97673 0.98940 1.00095 1.01298 1.02792 1.05182 1.07134 1.09306 1.09450 1.10736 1.11497 1.12561 1.14592 1.19334 1.22969 1.24963 1.27135 1.30635 1.34086 1.39209 1.40794 1.46729 1.48199 1.49355 1.61890 1.63047 1.78559 22.30551 22.47453 22.50968 22.52529 22.56559 22.59068 22.63896 22.67113 22.72404 31.38508 31.45305 31.50950 31.54490 31.60105 41.45697 41.60347 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 31 32 33 O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.466072 -0.455915 -0.124320 -0.286860 -0.091834 -0.355301 -0.566041 -0.464779 0.015156 -0.432160 0.298380 -0.701517 -0.292092 -0.264867 -0.310010 0.164122 0.246817 0.243058 0.167732 0.212842 0.258588 0.208262 0.196975 0.239500 0.216983 0.190167 0.234891 0.394038 0.243310 0.351750 0.328772 0.299221 0.301202 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 O O N N N N N C C C C C C C C C -0.072033 -0.104166 -0.124320 -0.286860 -0.091834 -0.026529 0.034382 0.025096 0.182888 0.039270 0.298380 -0.054866 0.113145 -0.029976 -0.066700 0.164122 0.00000 8.09016775e-01 3.56341415e+00 2.74324320e-01 2.23406586e+02 2.87183343e+00 1.44029772e+02 -1.70365347e+00 9.48424911e+00 9.28075650e+01 -5.5216 -0.0005 0.0002 0.0005 5.4440 11.3869 34.3715 45.6293 53.1059 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3133 45.4633 53.0880 76.3865 82.5159 94.1648 101.3025 123.2967 188.0385 214.2002 222.2396 233.1169 249.9757 266.6752 299.1934 307.6650 320.0206 360.6959 386.8798 402.8151 412.6376 435.5457 463.5855 497.8807 529.8197 576.1748 581.6733 620.3213 650.5012 706.7923 735.9717 811.3860 817.9430 823.4825 838.8643 847.5923 883.3038 914.9759 940.3579 943.5299 967.5676 979.3270 1031.8012 1060.4568 1094.5913 1105.2379 1107.4781 1125.5221 1162.6261 1192.4477 1203.6287 1215.1737 1220.5687 1226.3237 1244.1747 1284.2378 1290.6554 1305.2654 1320.4074 1331.3819 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