Gaussian 09 GINC-KIMIK2022 CBGUSER 000291343 EM64L-G09RevD.01 11-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 270.1820999999998 0 1 AuxInfo=1/0/N:21,19,17,18,15,16,11,12,13,14,20,8,9,10,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1/rA:34O1O1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;s3;s4;s5;s9;s9;s10s11;s10s12;s8;s8;s15;s16;s17s18;s6s7;s20;s11;s12;s13;s14;s15;s16;s17;s18;s3;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14211.inp" -scrdir="/scratch/" chk=000291343.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 000291343 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 16 16 14 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 1 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 5 5 6 8 30 7 9 10 20 20 15 16 11 12 13 14 13 22 14 23 24 25 17 26 18 27 19 28 19 29 31 21 32 33 34 1.2208 1.2209 1.3475 1.433 1.0232 1.2452 1.4413 1.4751 1.3162 1.4473 1.41 1.407 1.4081 1.409 1.4052 1.406 1.3919 1.0911 1.3911 1.0908 1.0966 1.0966 1.3962 1.086 1.3945 1.0913 1.398 1.0901 1.3998 1.0905 1.0874 1.4963 1.0994 1.1038 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 8 7 1 1 2 3 4 3 3 15 4 4 11 5 5 13 9 9 13 9 9 14 10 10 11 10 10 12 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 6 6 7 20 20 20 32 32 33 3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 30 30 9 2 10 10 20 20 15 16 16 11 12 12 13 14 14 13 22 22 14 23 23 11 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 7 21 21 32 33 34 33 34 34 118.3675 122.487 118.3283 119.1238 124.6861 117.6618 117.6521 121.767 119.6704 116.8152 122.3605 120.8076 120.1861 118.1664 121.1722 119.4031 119.3589 121.2379 119.3502 120.2142 120.4354 119.2976 120.2278 120.4733 119.4448 119.6958 120.8588 119.4954 119.6334 120.8712 118.9666 121.2326 119.8006 119.0403 120.2972 120.662 120.6747 119.4347 119.8905 120.7042 119.4622 119.8336 119.8062 120.1311 120.0627 118.8293 128.5883 112.4456 111.7033 112.0869 111.3209 105.92 108.8938 106.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 30 6 6 30 30 9 7 7 1 1 2 2 3 3 4 4 3 3 16 16 3 3 15 15 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 9 9 22 22 9 9 23 23 8 8 26 26 8 8 27 27 15 15 28 28 16 16 29 29 6 6 6 7 7 7 3 3 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 6 6 8 8 8 8 7 9 9 10 10 10 10 20 20 20 20 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 15 16 15 16 20 11 12 13 14 13 14 7 21 6 21 17 26 17 26 18 27 18 27 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 32 33 34 32 33 34 -172.4624 -2.9951 173.0578 -8.4183 3.1463 -178.3298 -178.8175 79.3325 -108.4842 0.3026 -179.7961 -179.6507 0.2507 175.5167 0.1173 43.2372 -140.6525 178.3832 -1.4392 -0.1652 -179.9875 -178.4189 1.3315 0.0473 179.7978 171.3922 -8.4325 -0.5524 179.6229 -171.7275 7.8639 0.3752 179.9666 179.7785 0.0638 -0.1209 -179.8357 -179.9562 0.0068 -0.0567 179.9063 0.4184 -179.8702 -179.7573 -0.0459 -0.0687 179.9688 -179.659 0.3784 0.2015 -179.8708 -179.9736 -0.0459 0.0364 179.9563 -179.7131 0.2068 -0.1207 179.9222 179.9519 -0.0053 -0.0006 179.9565 -179.9202 0.037 56.3627 175.0557 -65.6072 -119.2769 -0.584 118.7531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9047 LenP2D= 28743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00587 0.00694 0.00806 0.01255 0.01304 0.01459 0.01499 0.01627 0.01770 0.01928 0.01992 0.01997 0.02045 0.02047 0.02067 0.02077 0.02098 0.02102 0.02106 0.02117 0.02117 0.02126 0.02128 0.02133 0.02151 0.02200 0.03390 0.06259 0.07064 0.07469 0.09520 0.14879 0.15631 0.15932 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16119 0.16187 0.18199 0.21361 0.21999 0.22012 0.22107 0.22232 0.23006 0.23459 0.24196 0.24865 0.24998 0.25007 0.25050 0.25204 0.25948 0.26125 0.28149 0.31126 0.32990 0.33271 0.33797 0.33870 0.34024 0.34074 0.34659 0.34720 0.34754 0.34790 0.34842 0.35136 0.35295 0.36950 0.39997 0.40789 0.41024 0.41674 0.41832 0.43127 0.43882 0.44330 0.44797 0.44905 0.45433 0.45805 0.45978 0.46412 0.48110 0.56292 0.58095 0.68921 0.81435 0.94993 RFO step: Lambda=-2.89289783D-07. 1 2 3 0.00174291 0.00000186 0.00000000 0.00000073 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.44556 2.44492 2.55874 2.67634 1.94801 2.49722 2.69698 2.79259 2.53177 2.65270 2.68288 2.68203 2.69985 2.69089 2.67885 2.67284 2.64826 2.06648 2.65372 2.06767 2.06593 2.06496 2.66433 2.07445 2.66201 2.06504 2.67356 2.06982 2.67716 2.07013 2.06897 2.86171 2.09562 2.07813 2.09521 2.10919 2.12100 2.05297 1.97833 2.16145 2.06065 2.06108 2.06174 2.04488 2.06704 2.11221 2.10393 2.18740 2.00567 2.09005 2.07667 2.07711 2.12941 2.09516 2.07006 2.11796 2.10480 2.05916 2.11922 2.07785 2.07665 2.12868 2.06908 2.08447 2.12963 2.08760 2.09944 2.09614 2.07796 2.07714 2.12808 2.10042 2.08577 2.09699 2.11054 2.08098 2.09167 2.08590 2.09791 2.09938 2.09830 2.17498 2.00808 1.95658 1.89957 1.95259 1.88577 1.88381 1.88303 -3.06260 0.08762 -3.13638 0.00224 -0.00309 3.13552 -3.04724 0.10771 -3.04691 0.00063 -3.13878 -3.14057 0.00321 3.10150 0.02817 0.35371 -2.84988 3.13885 -0.00283 0.00022 -3.14146 -3.13875 0.00101 -0.00020 3.13957 3.13564 -0.00758 0.00766 -3.13556 -3.13665 0.00515 -0.00730 3.13449 -3.13935 0.00007 -0.00001 3.13941 3.13974 -0.00082 0.00040 -3.14016 -0.00403 3.13981 3.13924 -0.00011 0.00328 -3.13938 -3.13852 0.00201 0.00021 3.14142 -3.14130 -0.00009 -0.00025 3.14124 -3.13996 0.00153 -0.00065 3.14114 3.14133 -0.00007 0.00067 -3.14112 -3.14081 0.00058 0.96593 3.05092 -1.15313 -2.11057 -0.02557 2.05356 0.00011 0.00013 0.00015 -0.00001 -0.00004 -0.00015 0.00001 0.00001 -0.00002 -0.00010 0.00001 0.00000 0.00001 0.00003 0.00006 -0.00003 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00002 0.00004 0.00005 -0.00012 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00003 -0.00002 0.00007 0.00003 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00004 0.00004 -0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00009 -0.00006 -0.00020 0.00007 -0.00012 0.00000 -0.00003 -0.00003 0.00008 0.00007 0.00004 -0.00007 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00014 -0.00017 -0.00001 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00003 0.00008 -0.00011 -0.00002 -0.00001 0.00004 0.00003 -0.00005 0.00002 0.00011 -0.00007 -0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00007 0.00009 0.00001 -0.00006 -0.00001 0.00000 0.00005 0.00001 -0.00045 -0.00058 -0.00001 -0.00004 0.00011 0.00008 0.00057 -0.00048 -0.00026 0.00000 -0.00008 0.00027 0.00018 -0.00002 -0.00044 -0.00041 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00006 0.00000 0.00003 0.00014 0.00012 -0.00009 -0.00011 -0.00017 -0.00020 0.00004 0.00001 -0.00011 -0.00006 -0.00002 0.00002 0.00006 0.00008 -0.00002 0.00000 0.00008 0.00003 0.00010 0.00005 0.00001 -0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00032 0.00029 0.00025 -0.00008 -0.00011 -0.00014 0.00020 0.00024 0.00024 -0.00009 -0.00007 -0.00021 0.00003 0.00027 -0.00010 -0.00004 0.00002 0.00006 0.00011 -0.00007 0.00000 -0.00010 0.00003 0.00002 0.00008 -0.00003 -0.00007 -0.00003 -0.00003 -0.00004 -0.00011 0.00001 -0.00008 -0.00002 -0.00002 -0.00002 -0.00003 0.00011 0.00000 -0.00009 0.00001 -0.00007 -0.00003 0.00009 -0.00024 -0.00011 -0.00011 0.00022 -0.00015 -0.00002 0.00004 0.00007 -0.00010 0.00019 -0.00019 0.00000 -0.00007 -0.00020 0.00027 0.00005 -0.00014 0.00009 0.00003 0.00008 -0.00012 -0.00021 0.00018 0.00003 -0.00015 -0.00002 0.00016 0.00006 -0.00004 -0.00002 0.00003 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00004 -0.00008 0.00027 -0.00019 -0.00017 -0.00006 0.00038 0.00017 -0.00010 -0.00023 -0.00081 0.00020 0.00054 0.00041 -0.00042 -0.00056 0.00031 0.00015 -0.00075 -0.00044 -0.00017 -0.00008 0.00020 -0.00104 -0.00109 0.00015 0.00021 -0.00004 0.00004 0.00009 0.00017 0.00006 -0.00005 -0.00008 -0.00019 -0.00036 -0.00051 0.00058 0.00043 0.00011 0.00045 -0.00073 -0.00039 0.00009 0.00016 -0.00019 -0.00013 -0.00024 0.00002 0.00005 0.00031 -0.00012 -0.00019 0.00003 -0.00003 0.00041 0.00015 0.00007 -0.00020 -0.00002 0.00000 -0.00009 -0.00007 -0.00001 0.00005 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0.00019 0.00038 -0.00106 -0.00153 -0.00026 0.00018 -0.00006 -0.00001 0.00011 0.00016 0.00009 0.00001 -0.00008 -0.00016 -0.00022 -0.00039 0.00049 0.00032 -0.00005 0.00025 -0.00069 -0.00039 -0.00002 0.00009 -0.00022 -0.00011 -0.00017 0.00011 0.00002 0.00030 -0.00004 -0.00016 0.00013 0.00001 0.00043 0.00014 0.00012 -0.00017 -0.00004 -0.00002 -0.00009 -0.00006 -0.00001 0.00006 0.00007 0.00014 -0.00005 -0.00007 -0.00008 -0.00010 0.00008 0.00010 0.00001 0.00003 -0.00068 -0.00064 -0.00076 -0.00113 -0.00109 -0.00121 2.44575 2.44515 2.55896 2.67628 1.94793 2.49710 2.69696 2.79266 2.53173 2.65254 2.68290 2.68207 2.69993 2.69090 2.67891 2.67278 2.64822 2.06652 2.65377 2.06765 2.06587 2.06495 2.66432 2.07442 2.66192 2.06506 2.67351 2.06981 2.67716 2.07012 2.06895 2.86181 2.09562 2.07806 2.09523 2.10916 2.12098 2.05301 1.97807 2.16132 2.06058 2.06128 2.06174 2.04469 2.06706 2.11225 2.10387 2.18760 2.00549 2.09002 2.07663 2.07699 2.12957 2.09519 2.06990 2.11809 2.10486 2.05919 2.11913 2.07775 2.07676 2.12867 2.06895 2.08443 2.12980 2.08764 2.09941 2.09613 2.07798 2.07710 2.12810 2.10042 2.08577 2.09699 2.11058 2.08095 2.09166 2.08588 2.09790 2.09940 2.09822 2.17518 2.00798 1.95642 1.89945 1.95296 1.88594 1.88376 1.88281 -3.06386 0.08724 -3.13585 0.00260 -0.00341 3.13504 -3.04637 0.10738 -3.04792 0.00019 -3.13903 -3.14038 0.00359 3.10044 0.02664 0.35345 -2.84970 3.13879 -0.00283 0.00032 -3.14130 -3.13867 0.00102 -0.00028 3.13940 3.13542 -0.00797 0.00814 -3.13524 -3.13670 0.00539 -0.00798 3.13411 -3.13937 0.00016 -0.00023 3.13930 3.13957 -0.00071 0.00042 -3.13985 -0.00407 3.13965 3.13937 -0.00010 0.00371 -3.13924 -3.13840 0.00184 0.00017 3.14141 -3.14139 -0.00015 -0.00026 3.14129 -3.13988 0.00167 -0.00070 3.14107 3.14125 -0.00017 0.00075 -3.14102 -3.14080 0.00061 0.96524 3.05028 -1.15390 -2.11170 -0.02666 2.05235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000032 0.006939 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 5 5 6 8 30 7 9 10 20 20 15 16 11 12 13 14 13 22 14 23 24 25 17 26 18 27 19 28 19 29 31 21 32 33 34 1.2941 1.2938 1.354 1.4163 1.0308 1.3215 1.4272 1.4778 1.3398 1.4037 1.4197 1.4193 1.4287 1.424 1.4176 1.4144 1.4014 1.0935 1.4043 1.0942 1.0932 1.0927 1.4099 1.0978 1.4087 1.0928 1.4148 1.0953 1.4167 1.0955 1.0949 1.5144 1.109 1.0997 1.1087 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 8 7 1 1 2 3 4 3 3 15 4 4 11 5 5 13 9 9 13 9 9 14 10 10 11 10 10 12 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 6 6 7 20 20 20 32 32 33 3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 30 30 9 2 10 10 20 20 15 16 16 11 12 12 13 14 14 13 22 22 14 23 23 11 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 7 21 21 32 33 34 33 34 34 120.8476 121.5243 117.6263 113.35 123.8421 118.0666 118.0913 118.1292 117.1629 118.4325 121.0207 120.5466 125.3286 114.9162 119.751 118.9842 119.0096 122.006 120.0438 118.6058 121.3503 120.5962 117.9813 121.4225 119.0521 118.9834 121.9644 118.5494 119.4316 122.0189 119.6109 120.2889 120.1002 119.0586 119.0116 121.9297 120.3454 119.5059 120.1487 120.925 119.2312 119.8438 119.5135 120.2012 120.2854 120.2235 124.617 115.0547 112.1038 108.8373 111.875 108.0464 107.9345 107.8898 -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 = 0.0001|-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|-DE/DX = 0.0|-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 = 0.0001|-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 8 30 6 6 30 30 9 7 7 1 1 2 2 3 3 4 4 3 3 16 16 3 3 15 15 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 9 9 22 22 9 9 23 23 8 8 26 26 8 8 27 27 15 15 28 28 16 16 29 29 6 6 6 7 7 3 3 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 6 6 8 8 8 8 7 9 9 10 10 10 10 20 20 20 20 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 20 20 15 16 15 16 20 11 12 13 14 13 14 7 21 6 21 17 26 17 26 18 27 18 27 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 32 33 34 32 33 -175.4742 5.0204 -179.7015 0.1281 -0.1773 179.6523 -174.594 6.1715 -174.5752 0.0359 -179.8389 -179.9411 0.184 177.703 1.6139 20.2662 -163.2862 179.8428 -0.162 0.0124 -179.9924 -179.8373 0.0579 -0.0113 179.8839 179.6587 -0.4346 0.4387 -179.6546 -179.7166 0.2948 -0.4182 179.5932 -179.8714 0.0038 -0.0005 179.8747 179.8938 -0.0469 0.0229 -179.9178 -0.2308 179.8979 179.8651 -0.0061 0.1879 -179.873 -179.8238 0.1152 0.012 179.9903 -179.9832 -0.0049 -0.0142 179.9796 -179.9063 0.0876 -0.0371 179.9741 179.9848 -0.0041 0.0384 -179.9728 -179.9554 0.0334 55.3435 174.8049 -66.0695 -120.9265 -1.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.1820999999998 AuxInfo=1/0/N:21,19,17,18,15,16,11,12,13,14,20,8,9,10,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1/rA:34O1O1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;s3;s4;s5;s9;s9;s10s11;s10s12;s8;s8;s15;s16;s17s18;s6s7;s20;s11;s12;s13;s14;s15;s16;s17;s18;s3;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162770 0.000000 10.278171 10.470114 0.000000 6.344417 6.335295 4.148485 0.000000 1.220840 1.220919 9.754893 5.680504 0.000000 8.942682 9.135195 1.347547 2.821968 8.411041 0.000000 7.078576 7.148657 3.637848 1.245237 6.468581 2.379922 0.000000 10.887861 11.219783 1.433003 5.053540 10.450102 2.388379 4.755435 0.000000 4.935006 4.934206 5.556989 1.441331 4.247956 4.215461 2.318427 6.397046 0.000000 2.310541 2.310489 8.291296 4.206414 1.475130 6.946815 5.008858 9.022223 2.772825 0.000000 4.126188 4.724838 6.175331 2.470007 3.761997 4.844272 3.125155 6.852040 1.408055 2.415550 0.000000 4.725426 4.124789 6.531584 2.445421 3.761856 5.236940 3.307678 7.433127 1.409029 2.416162 2.453946 0.000000 2.735536 3.574625 7.559009 3.733271 2.487159 6.226467 4.434999 8.201140 2.416849 1.405206 1.391878 2.819642 0.000000 3.575000 2.734889 7.851652 3.716257 2.487278 6.535457 4.563632 8.691577 2.416345 1.406000 2.818591 1.391069 2.449617 0.000000 12.283638 12.617570 2.421651 6.402954 11.851590 3.645810 6.003700 1.409955 7.769858 10.419008 8.232069 8.785140 9.588737 10.066571 0.000000 10.300097 10.750177 2.488282 4.959670 9.939658 2.831720 4.962270 1.407009 6.152356 8.575532 6.441845 7.224158 7.706747 8.370997 2.449429 0.000000 13.053872 13.484762 3.703733 7.437832 12.686777 4.802596 7.164679 2.417417 8.747344 11.293300 9.103565 9.787460 10.414847 11.016800 1.396150 2.806753 0.000000 11.229541 11.776618 3.745652 6.252757 10.943153 4.223711 6.326491 2.414375 7.364815 9.638913 7.542462 8.430830 8.733503 9.510719 2.806068 1.394505 2.420566 0.000000 12.578641 13.107308 4.223989 7.381232 12.280335 5.040126 7.308839 2.792367 8.578230 10.949727 8.807810 9.638261 10.039877 10.775141 2.427971 2.428468 1.397979 1.399785 0.000000 8.484202 8.543663 2.327173 2.330115 7.880186 1.316187 1.447275 3.611839 3.664023 6.411333 4.449389 4.581224 5.804919 5.905082 4.738704 4.145184 5.990582 5.536919 6.329369 0.000000 9.422399 9.338541 2.958975 3.512880 8.762969 2.535318 2.446842 4.384340 4.690296 7.326238 5.550314 5.394568 6.835176 6.707648 5.202997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13259 0.85895 0.98101 0.90626 1.33187 0.99140 1.02898 0.41585 0.27001 0.27706 1.13259 0.85895 0.98099 0.90631 1.17981 1.13845 1.03399 0.32590 0.35749 0.28004 1.15914 0.83110 0.82570 0.76300 0.91020 0.99616 1.18874 0.09071 0.20544 0.46232 1.15981 0.83020 0.89531 0.83565 0.97610 0.89007 1.01660 0.11513 0.15659 0.22164 1.15949 0.83052 0.90099 0.55711 1.02761 0.98393 0.97407 0.19016 0.19513 0.14560 1.15976 0.83026 0.89469 0.73783 0.85836 1.17695 0.87495 -0.07789 0.23429 0.25739 1.15992 0.83009 0.90861 0.78320 0.99608 0.88852 0.97849 0.15285 0.15033 0.21701 1.17441 0.81409 0.77140 0.28286 0.89400 0.86657 0.81297 -0.12741 -0.15119 0.18787 1.17441 0.81390 0.77375 0.36395 0.82686 0.86303 0.88435 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0.23021 0.51277 0.23297 0.50591 0.21041 0.50607 0.20980 0.51955 0.25318 0.51044 0.20584 0.51846 0.25151 0.51773 0.24871 0.49664 0.21013 0.51888 0.24558 0.50907 0.25804 0.50254 0.22018 0.50706 0.25269 -8.3160 3.9153 0.5413 9.2076 -147.3631 -106.6889 -123.1971 3.1950 -3.5458 -0.2095 -21.6134 19.0608 2.5526 3.1950 -3.5458 -0.2095 -478.9095 24.5317 -14.2737 -56.6785 103.5403 6.9017 33.6661 7.1819 -9.6344 -16.5137 -15304.9291 -1504.8034 -383.9267 694.5718 105.7463 152.0039 -9.6870 85.8082 -58.0129 -2434.7641 -2466.2790 -333.9199 68.8066 5.6553 21.9003 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 0 270.1820999999998 AuxInfo=1/0/N:21,19,17,18,15,16,11,12,13,14,20,8,9,10,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1/rA:34O1O1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;s3;s4;s5;s9;s9;s10s11;s10s12;s8;s8;s15;s16;s17s18;s6s7;s20;s11;s12;s13;s14;s15;s16;s17;s18;s3;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283330 0.000000 10.388549 10.395681 0.000000 6.438657 6.394770 4.059314 0.000000 1.294134 1.293796 9.721837 5.705443 0.000000 9.050517 9.046941 1.354026 2.712726 8.368885 0.000000 6.946896 7.277880 3.605452 1.321469 6.420398 2.378827 0.000000 11.293841 11.095557 1.416260 4.977139 10.535726 2.409514 4.785983 0.000000 5.021942 5.024781 5.461434 1.427181 4.282855 4.109645 2.297418 6.353846 0.000000 2.378696 2.378720 8.249205 4.228143 1.477775 6.895964 4.967721 9.081977 2.805083 0.000000 4.176163 4.807522 6.289645 2.536967 3.776080 4.980544 2.780465 7.319966 1.428698 2.429580 0.000000 4.801200 4.178018 6.296436 2.403506 3.772599 4.966717 3.572970 6.978592 1.423957 2.423034 2.467368 0.000000 2.775312 3.655920 7.661360 3.793149 2.494710 6.337719 4.178246 8.641041 2.451513 1.417584 1.401397 2.837047 0.000000 3.653271 2.774570 7.671465 3.711210 2.492319 6.331679 4.750080 8.357021 2.456677 1.414407 2.847873 1.404290 2.476988 0.000000 12.670034 12.511151 2.436403 6.336518 11.936441 3.684730 6.025068 1.419716 7.729438 10.477753 8.645412 8.386229 9.989492 9.769278 0.000000 10.983613 10.548066 2.468173 4.885985 10.122529 2.842474 5.052222 1.419271 6.147501 8.717652 7.258020 6.516058 8.474621 7.850310 2.465377 0.000000 13.657026 13.341673 3.727557 7.386655 12.858147 4.853923 7.228876 2.445710 8.744381 11.424389 9.743348 9.253773 11.044937 10.617798 1.409903 2.837691 0.000000 12.119245 11.533906 3.742474 6.193712 11.206006 4.249811 6.443114 2.437380 7.391343 9.845798 8.543207 7.611192 9.704742 8.895985 2.825037 1.408674 2.446103 0.000000 13.412334 12.900930 4.242151 7.333859 12.532587 5.087730 7.415130 2.826195 8.604855 11.147344 9.706153 8.919966 10.925114 10.234097 2.450502 2.458168 1.414789 1.416694 0.000000 8.344928 8.617100 2.310596 2.326046 7.800659 1.339754 1.403747 3.618408 3.595235 6.338213 4.175348 4.728899 5.575057 6.007336 4.745161 4.179623 6.021698 5.586089 6.380326 0.000000 9.130615 9.675435 2.839099 3.656167 8.748547 2.528507 2.462565 4.250205 4.749485 7.333163 5.003100 6.003695 6.376258 7.195563 5.036220 5.169070 6.424459 6.524433 7.070131 1.514353 0.000000 4.854264 5.788262 6.004794 2.785065 4.671752 4.787537 2.485248 7.153050 2.175549 3.433820 1.093533 3.448676 2.180441 3.941022 8.399007 7.284950 9.579338 8.623915 9.686829 3.785238 4.338470 0.000000 5.785833 4.861872 6.007462 2.559703 4.672384 4.752345 3.867404 6.516642 2.164919 3.429534 3.445582 1.094166 3.930608 2.184342 7.914449 5.916988 8.675722 6.914387 8.244447 4.785131 6.169327 4.331019 0.000000 2.421325 3.969657 8.418094 4.713403 2.684561 7.131507 4.886653 9.460714 3.456775 2.169475 2.186601 3.929604 1.093243 3.452655 10.774442 9.373221 11.872422 10.624725 11.812666 6.258018 6.875355 2.549091 5.023443 0.000000 3.974822 2.428698 8.427120 4.592306 2.689675 7.115378 5.722976 8.995887 3.459416 2.171070 3.940095 2.189358 3.455925 1.092732 10.407651 8.360837 11.162213 9.296701 10.667582 6.916573 8.162797 5.033434 2.554105 4.334909 0.000000 13.042387 13.035752 2.664360 6.718178 12.382192 4.016197 6.209952 2.189232 8.124892 10.910984 8.927799 8.912309 10.307524 10.298131 1.097751 3.459944 2.178369 3.922788 3.445079 4.840664 4.792647 8.563638 8.525622 11.027552 11.004712 0.000000 9.967680 9.473507 2.691516 4.024250 9.076930 2.504618 4.394845 2.170911 5.199358 7.690051 6.362803 5.479354 7.521748 6.792326 3.446498 1.092773 3.930205 2.192439 3.458437 3.784353 5.012974 6.496600 4.872392 8.452579 7.285269 4.350356 0.000000 14.704478 14.424080 4.604095 8.408177 13.924251 5.816083 8.176596 3.436911 9.781571 12.483902 10.748163 10.324314 12.068000 11.694452 2.169944 3.932988 1.095301 3.441353 2.181260 6.913529 7.153003 10.534431 9.752295 12.873395 12.247655 2.499893 5.025462 0.000000 12.077901 11.323088 4.629247 6.477804 11.104652 4.908549 6.915854 3.428928 7.546079 9.810863 8.752109 7.577311 9.813339 8.781284 3.920506 2.166003 3.439148 1.095468 2.179835 6.234384 7.316700 8.952718 6.808161 10.767404 9.068235 5.018256 2.521736 4.347922 0.000000 10.869183 11.034110 1.030840 4.647224 10.285234 2.087012 3.944882 2.102945 6.026871 8.813413 6.706684 6.986388 8.104112 8.342318 2.591986 3.380735 3.996451 4.538875 4.794042 2.544315 2.469226 6.279250 6.784177 8.779711 9.154787 2.371193 3.713370 4.691522 5.502663 0.000000 14.297561 13.691816 5.336987 8.324809 13.385231 6.160453 8.467205 3.921046 9.558217 12.029499 10.687343 9.787181 11.871652 11.068690 3.442285 3.448204 2.181451 2.184069 1.094853 7.462890 8.163794 10.706980 9.061891 12.774448 11.436237 4.348932 4.364756 2.515652 2.513986 5.871172 0.000000 9.784700 10.406297 2.834488 4.408448 9.451538 2.869451 3.224428 4.134538 5.496530 8.049749 5.682889 6.766813 7.043198 7.951077 4.737804 5.169749 6.114639 6.448659 6.860028 2.187892 1.108952 4.945743 6.931224 7.482078 8.927305 4.393548 5.161260 6.765968 7.300804 2.302086 7.935046 0.000000 8.536433 9.293605 3.902884 3.769239 8.281691 3.391797 2.474856 5.313963 4.589222 6.932118 4.548842 5.935366 5.848383 6.989712 6.132310 6.150287 7.517909 7.528917 8.135570 2.139631 1.099701 3.742840 6.280557 6.214559 8.011063 5.871924 5.882067 8.246374 8.269062 3.566687 9.229400 1.787372 0.000000 9.858691 10.312303 2.944431 4.249480 9.433483 2.929553 3.201660 4.296559 5.405376 8.014280 5.766904 6.564318 7.125598 7.791882 4.905284 5.343592 6.302128 6.642548 7.060803 2.184881 1.108736 5.170238 6.624794 7.656140 8.711995 4.534183 5.315423 6.949679 7.496427 2.367565 8.143393 1.793402 1.785422 0.000000 0.8195305 0.0909973 0.0829093 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9028 LenP2D= 28702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.651384134582 -963.762999057156 -0.111614922574 -962.653164915962 1.109834141194 -963.900788010595 -1.247623094633 -963.991155210993 -0.090367200399 -964.012716709268 -0.021561498274 -964.067584029789 -0.054867320521 -964.073640844241 -0.006056814452 -964.074553266567 -0.000912422326 -964.074999462040 -0.000446195473 -964.075106289567 -0.000106827527 -964.075116265624 -0.000009976057 -964.075121978285 -0.000005712661 -964.075130599246 -0.000008620961 -964.075130162105 0.000000437140 -964.075130831150 -0.000000669044 -964.075130861077 -0.000000029927 -964.075130916063 -0.000000054986 -964.075130925750 -0.000000009687 -964.075130926194 -0.000000000444 -964.075130926248 -0.000000000054 -964.075130926276 -0.000000000029 -964.075130926262 0.000000000014 -964.075130926 23 9.606032378960e+02 -5.103887032796e+03 1.751237901811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27178205e+00 1.54040464e+00 2.12962542e-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 34 8 8 7 7 7 7 7 6 6 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 0.022192915 -0.066551272 0.068284312 0.060053105 0.037603317 -0.067526926 -0.004757900 -0.014668712 0.003309665 0.023730064 -0.037385573 -0.040158466 -0.068212811 0.023717125 -0.000744930 0.011502545 -0.004210317 -0.005222047 -0.026830743 0.042064685 0.038574717 0.004446643 0.020550869 0.001088329 -0.018077971 0.003612844 0.000160573 -0.008263170 0.002233034 0.000097034 -0.006020829 -0.000464921 0.004191968 -0.004286716 0.002312484 -0.004278994 0.009084752 -0.009148959 0.007746800 0.012830533 0.003329906 -0.006891372 0.001617371 -0.000634386 -0.000603131 0.013335617 0.001467802 -0.000458229 -0.011393858 0.003449285 0.001292621 0.001889444 -0.008722395 -0.001251019 -0.007017249 -0.009230086 -0.001204705 0.016350436 -0.005396703 0.000474175 -0.000761679 0.007753282 0.004141391 -0.002127513 -0.000388901 0.000602652 -0.001817978 0.000712431 -0.001431292 0.000590630 0.001645760 -0.001622845 -0.000480187 -0.001034950 0.002141990 -0.001123534 0.007457702 0.001296593 0.001234097 0.002389347 0.000387839 -0.003752994 0.000714532 0.000400029 0.001378445 -0.003006532 -0.000587827 -0.002012940 0.004865251 -0.000547589 -0.003646092 -0.003746150 -0.000465300 -0.006342823 0.001964125 0.003438211 0.001053126 -0.005383178 -0.000958120 -0.004362735 0.002129255 -0.003676106 0.068284312 0.018516602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.107322340874 -964.107387788935 -0.000065448061 -964.107364428772 0.000023360163 -964.107388533643 -0.000024104871 -964.107389664996 -0.000001131353 -964.107389750083 -0.000000085087 -964.107389820424 -0.000000070341 -964.107389826025 -0.000000005601 -964.107389826254 -0.000000000229 -964.107389826334 -0.000000000079 -964.107389826324 0.000000000010 -964.107389826 11 9.596657717267e+02 -5.086458022585e+03 1.743269637084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791536 -18.791499 -14.202380 -14.097131 -14.062796 -14.049826 -14.045231 -9.980744 -9.973177 -9.973055 -9.957938 -9.935712 -9.935405 -9.930339 -9.930001 -9.928402 -9.926666 -9.924148 -9.923521 -9.920395 -9.919520 -1.099714 -0.980644 -0.945878 -0.944258 -0.828630 -0.812192 -0.781619 -0.749146 -0.714379 -0.704817 -0.695736 -0.676408 -0.669822 -0.614279 -0.592395 -0.578932 -0.566590 -0.543549 -0.534269 -0.507967 -0.499678 -0.479653 -0.460250 -0.454817 -0.450310 -0.431514 -0.425445 -0.418257 -0.416016 -0.412356 -0.405406 -0.400267 -0.392897 -0.389171 -0.383938 -0.379216 -0.367302 -0.344882 -0.336853 -0.331902 -0.328562 -0.322857 -0.321623 -0.274612 -0.261974 -0.257026 -0.252071 -0.249216 -0.247310 -0.244259 -0.230084 -0.201230 -0.187827 -0.145743 -0.115388 -0.060649 -0.055930 -0.048274 -0.028730 -0.004226 0.020676 0.063926 0.081617 0.086199 0.087206 0.090362 0.099692 0.109696 0.118654 0.124719 0.129885 0.136862 0.140181 0.144284 0.149231 0.150903 0.154094 0.158245 0.160796 0.178590 0.182298 0.185654 0.195530 0.204707 0.209668 0.224394 0.233544 0.236124 0.237667 0.256796 0.259238 0.260763 0.261713 0.276131 0.297223 0.299880 0.313173 0.314074 0.315095 0.316732 0.320351 0.321491 0.322149 0.333303 0.336608 0.340326 0.345647 0.350727 0.356056 0.367428 0.372057 0.372721 0.375653 0.386318 0.389395 0.393006 0.396863 0.400289 0.406010 0.406678 0.417731 0.421959 0.433590 0.440469 0.454975 0.457026 0.463655 0.470821 0.476878 0.496824 0.507767 0.509710 0.531305 0.541419 0.546634 0.561097 0.579255 0.584222 0.593343 0.600189 0.601564 0.612040 0.621781 0.626386 0.634776 0.635999 0.640816 0.661452 0.678587 0.683720 0.687567 0.702209 0.739343 0.741975 0.780251 0.799727 0.821875 0.827027 0.850725 0.877401 0.890087 0.891690 0.899295 0.906972 0.918487 0.944553 0.952024 0.972989 0.984662 1.005856 1.028929 1.033782 1.045957 1.055289 1.067175 1.090896 1.095662 1.124598 1.161948 1.186434 1.221303 1.238704 1.257051 1.286498 1.314419 1.349410 1.383437 1.403388 1.445964 1.464042 1.480460 1.522409 1.551380 1.748277 22.246290 22.255959 22.412748 22.519563 22.524790 22.539245 22.550792 22.598193 22.602740 22.614112 22.653615 22.688722 22.747011 22.749059 31.350855 31.422474 31.455354 31.513275 31.560535 41.455550 41.561755 29.116732 29.117172 22.046858 22.045058 22.045969 22.045839 22.045955 15.955966 15.956447 15.954799 15.954859 15.954235 15.954505 15.955144 15.954346 15.954473 15.956254 15.955544 15.956014 15.956244 15.954848 2.491588 2.023394 2.088455 2.816829 1.760311 1.641959 1.674765 1.871912 1.766242 1.642334 1.617524 1.599327 1.880184 1.975240 1.516523 1.533651 1.734705 1.688955 1.693197 1.337307 1.473818 2.272567 1.697897 1.352766 1.793215 1.174643 1.752852 1.728807 1.410229 1.406564 1.341215 1.231649 1.191150 1.207248 1.376740 1.238516 1.464591 1.295898 1.420617 1.520622 1.314441 1.495731 1.417566 1.372992 2.135563 1.930321 1.476274 2.379919 1.349423 1.214411 2.584658 1.675084 1.943238 2.086010 2.333739 1.416425 1.383372 1.681038 1.826703 2.059742 1.367916 2.631436 1.374262 1.452190 1.706643 1.891170 1.779891 1.910331 1.184030 1.113324 1.407793 1.604338 1.644061 1.632512 1.410700 1.780068 1.303382 1.519617 1.485322 2.282769 1.511111 1.906810 1.820006 1.012911 1.917418 1.648682 2.149812 1.586724 1.265205 1.283526 1.658220 1.516665 1.599713 2.052848 1.382537 1.532446 1.424102 1.396539 1.328584 1.680335 1.437361 1.754579 1.681618 1.976293 1.469088 1.730737 1.584667 1.659959 1.664493 1.538223 1.564578 1.573417 1.950567 1.567346 2.089912 1.633641 2.316209 1.614530 2.260591 2.307439 2.455501 2.375741 2.361049 2.213327 2.143913 1.534426 2.248270 1.779120 2.578896 2.095008 2.268748 2.356381 2.043518 2.363375 2.435350 2.189115 2.141379 2.279122 2.352352 2.901023 2.744461 2.576009 2.517438 2.103607 2.207265 2.449652 1.926258 2.203065 2.683816 2.216240 2.661250 2.525124 2.280791 2.298008 2.435269 2.789948 2.584531 2.240446 2.591501 2.549409 2.883194 2.694653 2.768350 2.873975 2.775420 2.838611 2.872978 2.770352 2.893215 2.862420 2.942108 3.027734 2.649697 2.659127 2.653328 2.799431 2.697023 2.587878 2.538813 2.554349 2.657185 2.626350 2.667426 3.087493 2.681522 3.735311 3.848396 3.849219 3.163403 2.933385 4.009338 4.082317 4.806704 5.360675 57.412245 57.411137 57.411656 57.408783 57.412520 57.405637 57.406347 57.385880 57.392668 57.391721 57.395603 57.398542 57.382427 57.381022 80.067545 80.095501 80.091399 80.044575 80.043092 105.852046 105.838743 9.596657717267D+02 PT3352.400S 2018-04-11T08:40:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N N C C 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 -0.193980 -0.194530 -0.432494 -0.097103 0.035384 0.053392 -0.065089 0.474423 0.351272 0.345198 -0.352262 -0.360921 -0.340724 -0.337782 -0.429436 -0.361268 -0.191647 -0.192203 -0.260549 0.004162 -0.787255 0.257550 0.254263 0.283683 0.284126 0.227274 0.283716 0.230031 0.233564 0.293231 0.235538 0.232897 0.277284 0.240253 0.00000 -14.04983 -14.04523 -9.98074 -9.97318 -9.97305 -9.95794 -9.93571 -9.93540 -9.93034 -9.93000 -9.92840 -9.92667 -9.92415 -9.92352 -9.92039 -9.91952 -1.09971 -0.98064 -0.94588 -0.94426 -0.82863 -0.81219 -0.78162 -0.74915 -0.71438 -0.70482 -0.69574 -0.67641 -0.66982 -0.61428 -0.59239 -0.57893 -0.56659 -0.54355 -0.53427 -0.50797 -0.49968 -0.47965 -0.46025 -0.45482 -0.45031 -0.43151 -0.42544 -0.41826 -0.41602 -0.41236 -0.40541 -0.40027 -0.39290 -0.38917 -0.38394 -0.37922 -0.36730 -0.34488 -0.33685 -0.33190 -0.32856 -0.32286 -0.32162 -0.27461 -0.26197 -0.25703 -0.25207 -0.24922 -0.24731 -0.24426 -0.23008 -0.20123 -0.18783 -0.14574 -0.11539 -0.06065 -0.05593 -0.04827 -0.02873 -0.00423 0.02068 0.06393 0.08162 0.08620 0.08721 0.09036 0.09969 0.10970 0.11865 0.12472 0.12989 0.13686 0.14018 0.14428 0.14923 0.15090 0.15409 0.15825 0.16080 0.17859 0.18230 0.18565 0.19553 0.20471 0.20967 0.22439 0.23354 0.23612 0.23767 0.25680 0.25924 0.26076 0.26171 0.27613 0.29722 0.29988 0.31317 0.31407 0.31509 0.31673 0.32035 0.32149 0.32215 0.33330 0.33661 0.34033 0.34565 0.35073 0.35606 0.36743 0.37206 0.37272 0.37565 0.38632 0.38940 0.39301 0.39686 0.40029 0.40601 0.40668 0.41773 0.42196 0.43359 0.44047 0.45497 0.45703 0.46365 0.47082 0.47688 0.49682 0.50777 0.50971 0.53130 0.54142 0.54663 0.56110 0.57925 0.58422 0.59334 0.60019 0.60156 0.61204 0.62178 0.62639 0.63478 0.63600 0.64082 0.66145 0.67859 0.68372 0.68757 0.70221 0.73934 0.74198 0.78025 0.79973 0.82188 0.82703 0.85072 0.87740 0.89009 0.89169 0.89929 0.90697 0.91849 0.94455 0.95202 0.97299 0.98466 1.00586 1.02893 1.03378 1.04596 1.05529 1.06717 1.09090 1.09566 1.12460 1.16195 1.18643 1.22130 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13276 0.85883 0.99063 0.93057 1.19432 1.08966 1.00199 0.36381 0.36946 0.28398 1.13276 0.85883 0.99061 0.93077 1.31096 0.98747 0.98758 0.42674 0.31409 0.27617 1.15917 0.83105 0.82974 0.76041 0.92416 1.03121 1.13188 0.08712 0.25353 0.40970 1.16001 0.82993 0.90757 0.86086 0.98879 0.86716 0.96904 0.15903 0.16606 0.17327 1.15966 0.83047 0.89400 0.64853 1.00220 0.95961 0.94685 0.17893 0.23700 0.12210 1.15987 0.83012 0.90213 0.77972 0.84128 1.10894 0.92342 -0.07316 0.23910 0.24397 1.15992 0.83008 0.90498 0.78682 1.01548 0.89554 0.94491 0.17413 0.19025 0.20289 1.17440 0.81412 0.77068 0.28312 0.88435 0.86556 0.82471 -0.12592 -0.08815 0.12775 1.17445 0.81399 0.77631 0.36682 0.84887 0.82446 0.89005 0.03081 0.11144 0.01362 1.17441 0.81401 0.77062 0.36293 0.77848 0.86636 0.92357 -0.05934 0.08780 -0.09869 1.17437 0.81408 0.75408 0.55016 0.90830 0.81304 0.89240 -0.01585 0.20304 0.15842 1.17440 0.81404 0.75641 0.56397 0.92653 0.79791 0.88202 0.05735 0.18015 0.16089 1.17439 0.81404 0.75520 0.56464 0.93746 0.79492 0.88119 0.10596 0.17016 0.13941 1.17438 0.81407 0.75592 0.55484 0.91646 0.81416 0.88505 0.08338 0.19815 0.14352 1.17434 0.81416 0.74826 0.53878 0.90163 0.90559 0.82043 0.05979 0.19891 0.24818 1.17435 0.81414 0.75292 0.54138 0.96462 0.86695 0.79340 0.15415 0.09629 0.19786 1.17442 0.81417 0.75780 0.51515 0.93830 0.88030 0.78337 0.12198 0.01820 0.18513 1.17443 0.81414 0.75729 0.52807 0.91369 0.90280 0.78336 -0.05907 0.15280 0.22142 1.17441 0.81419 0.75533 0.53123 0.92292 0.88958 0.79185 0.06504 0.09900 0.20942 1.17434 0.81434 0.77813 0.28251 0.84774 0.86933 0.84899 0.02852 0.14222 0.18021 1.17416 0.81436 0.72337 0.71407 0.94924 0.88721 0.90743 0.27132 0.16800 0.18188 0.50835 0.21064 0.51006 0.22592 0.50652 0.20904 0.50663 0.20582 0.51428 0.26373 0.50875 0.20136 0.51533 0.25437 0.51496 0.25273 0.49328 0.20201 0.51501 0.25086 0.50546 0.26467 0.50410 0.21843 0.50468 0.26281 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 34 O O N N N N N C C 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 -0.216011 -0.215974 -0.417956 -0.081707 0.020652 0.044598 -0.105007 0.469374 0.149196 0.379870 -0.252042 -0.313661 -0.337377 -0.339936 -0.410076 -0.356049 -0.188818 -0.188927 -0.252973 0.033660 -0.791031 0.281012 0.264021 0.284435 0.287555 0.221984 0.289889 0.230302 0.232307 0.304709 0.234133 0.229868 0.277467 0.232515 0.00000 -3.89922961e+00 1.17732767e+00 5.45592558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.9109 2.9925 1.3868 10.4452 -147.5078 -110.8154 -119.2293 2.0980 -1.8783 9.2328 -21.6570 15.0355 6.6215 2.0980 -1.8783 9.2328 -574.8896 4.4278 4.7237 -42.3009 78.6670 17.4428 16.6786 1.3853 2.2167 -33.1650 -15937.0320 -1178.2684 -643.9759 591.4313 16.3409 70.9806 -282.8666 -83.7002 -310.2321 -2432.1248 -2531.1184 -289.7719 -3.0422 27.9016 30.5210 0 -964.1073898 6.439E-9 4.703E-5 -16.101455,11.1785001,4.9229549,1.559785,-1.3964845,6.8643506 C01 [X(C14H13N5O2)] -3.8992296 1.1773277 0.5455926 @ 0.000073431 0.000066916 0.000056195 0.000076677 -0.000041291 -0.000107253 -0.000170632 0.000013214 0.000063489 -0.000122090 0.000062944 0.000020823 -0.000152556 -0.000068252 0.000048339 0.000178422 0.000014277 -0.000042502 0.000014711 -0.000032728 -0.000056409 0.000032747 0.000014538 0.000003335 -0.000018027 0.000084779 0.000070292 -0.000026344 0.000007274 -0.000054167 0.000106902 -0.000045950 0.000010585 -0.000033737 -0.000021074 0.000024246 -0.000032282 0.000030988 0.000046936 0.000042548 -0.000000885 -0.000041855 -0.000011920 0.000004097 -0.000001352 -0.000031677 -0.000026085 -0.000010531 -0.000001112 -0.000014885 -0.000004890 0.000025924 0.000026560 0.000007086 -0.000018275 0.000008511 0.000000733 0.000060854 -0.000110419 0.000009339 0.000027845 0.000034377 -0.000013304 -0.000031956 0.000015942 0.000002380 0.000009777 -0.000005497 0.000004456 -0.000018882 0.000001966 -0.000008954 0.000016370 -0.000007973 0.000010684 0.000001134 -0.000004851 -0.000006690 0.000005542 0.000000865 -0.000001633 0.000000907 0.000000245 -0.000000488 -0.000000116 -0.000000236 0.000005406 0.000014572 -0.000035553 -0.000009254 0.000003141 0.000000274 0.000007194 -0.000019113 -0.000016786 -0.000015356 -0.000014364 -0.000004438 -0.000032917 0.000011579 0.000049139 0.000016039 270.1820999999998 AuxInfo=1/0/N:21,19,17,18,15,16,11,12,13,14,20,8,9,10,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1/rA:34O1O1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;s3;s4;s5;s9;s9;s10s11;s10s12;s8;s8;s15;s16;s17s18;s6s7;s20;s11;s12;s13;s14;s15;s16;s17;s18;s3;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000291343 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1820999999998 0 1 AuxInfo=1/0/N:21,19,17,18,15,16,11,12,13,14,20,8,9,10,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1/rA:34O1O1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;s3;s4;s5;s9;s9;s10s11;s10s12;s8;s8;s15;s16;s17s18;s6s7;s20;s11;s12;s13;s14;s15;s16;s17;s18;s3;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14903.inp" -scrdir="/scratch/" chk=000291343-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 000291343 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 16 16 14 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000053 0.083216 0.029568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.802728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.4152264608 236 556 236 74 74 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 34 34 34 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 0 270.1820999999998 AuxInfo=1/0/N:21,19,17,18,15,16,11,12,13,14,20,8,9,10,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1/rA:34O1O1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;s3;s4;s5;s9;s9;s10s11;s10s12;s8;s8;s15;s16;s17s18;s6s7;s20;s11;s12;s13;s14;s15;s16;s17;s18;s3;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283330 0.000000 10.388549 10.395681 0.000000 6.438657 6.394771 4.059314 0.000000 1.294133 1.293797 9.721837 5.705444 0.000000 9.050517 9.046941 1.354026 2.712726 8.368885 0.000000 6.946896 7.277880 3.605452 1.321469 6.420398 2.378827 0.000000 11.293841 11.095557 1.416260 4.977139 10.535726 2.409514 4.785983 0.000000 5.021942 5.024782 5.461434 1.427181 4.282856 4.109644 2.297418 6.353846 0.000000 2.378696 2.378720 8.249205 4.228143 1.477774 6.895964 4.967721 9.081977 2.805084 0.000000 4.176163 4.807522 6.289646 2.536967 3.776080 4.980545 2.780466 7.319967 1.428698 2.429580 0.000000 4.801199 4.178018 6.296437 2.403507 3.772599 4.966717 3.572970 6.978592 1.423957 2.423033 2.467368 0.000000 2.775312 3.655921 7.661360 3.793149 2.494710 6.337719 4.178246 8.641041 2.451513 1.417584 1.401396 2.837047 0.000000 3.653271 2.774571 7.671464 3.711210 2.492319 6.331678 4.750080 8.357021 2.456677 1.414407 2.847872 1.404289 2.476988 0.000000 12.670034 12.511152 2.436403 6.336518 11.936441 3.684730 6.025069 1.419717 7.729438 10.477754 8.645413 8.386230 9.989492 9.769278 0.000000 10.983612 10.548066 2.468173 4.885985 10.122529 2.842473 5.052222 1.419270 6.147500 8.717652 7.258020 6.516058 8.474620 7.850309 2.465378 0.000000 13.657026 13.341674 3.727558 7.386655 12.858148 4.853923 7.228877 2.445710 8.744381 11.424389 9.743349 9.253773 11.044937 10.617798 1.409903 2.837691 0.000000 12.119245 11.533907 3.742475 6.193713 11.206006 4.249811 6.443115 2.437380 7.391343 9.845798 8.543208 7.611192 9.704742 8.895985 2.825038 1.408675 2.446104 0.000000 13.412334 12.900931 4.242152 7.333859 12.532586 5.087730 7.415130 2.826195 8.604854 11.147344 9.706153 8.919966 10.925113 10.234097 2.450503 2.458168 1.414790 1.416693 0.000000 8.344927 8.617100 2.310596 2.326045 7.800659 1.339755 1.403747 3.618408 3.595234 6.338212 4.175347 4.728899 5.575056 6.007334 4.745162 4.179623 6.021698 5.586090 6.380327 0.000000 9.130614 9.675435 2.839098 3.656166 8.748547 2.528507 2.462565 4.250205 4.749484 7.333163 5.003100 6.003695 6.376258 7.195563 5.036220 5.169069 6.424459 6.524432 7.070131 1.514353 0.000000 4.854263 5.788262 6.004794 2.785065 4.671751 4.787537 2.485248 7.153050 2.175550 3.433820 1.093533 3.448676 2.180441 3.941021 8.399007 7.284950 9.579338 8.623915 9.686829 3.785238 4.338470 0.000000 5.785833 4.861872 6.007462 2.559703 4.672384 4.752344 3.867404 6.516641 2.164919 3.429534 3.445582 1.094167 3.930608 2.184342 7.914449 5.916987 8.675723 6.914387 8.244446 4.785130 6.169326 4.331019 0.000000 2.421325 3.969658 8.418093 4.713403 2.684561 7.131507 4.886653 9.460714 3.456776 2.169475 2.186600 3.929604 1.093244 3.452654 10.774442 9.373220 11.872423 10.624725 11.812666 6.258018 6.875355 2.549090 5.023443 0.000000 3.974822 2.428699 8.427120 4.592306 2.689675 7.115378 5.722976 8.995887 3.459417 2.171070 3.940094 2.189358 3.455925 1.092732 10.407652 8.360837 11.162213 9.296701 10.667582 6.916573 8.162797 5.033434 2.554105 4.334910 0.000000 13.042387 13.035753 2.664360 6.718178 12.382192 4.016198 6.209952 2.189233 8.124892 10.910985 8.927800 8.912310 10.307524 10.298131 1.097751 3.459944 2.178369 3.922788 3.445080 4.840665 4.792647 8.563639 8.525622 11.027552 11.004713 0.000000 9.967680 9.473508 2.691517 4.024250 9.076930 2.504618 4.394845 2.170911 5.199358 7.690051 6.362803 5.479354 7.521747 6.792325 3.446498 1.092774 3.930206 2.192440 3.458437 3.784354 5.012974 6.496600 4.872391 8.452579 7.285268 4.350357 0.000000 14.704477 14.424080 4.604096 8.408177 13.924251 5.816082 8.176596 3.436911 9.781571 12.483902 10.748164 10.324315 12.067999 11.694451 2.169944 3.932988 1.095301 3.441353 2.181261 6.913530 7.153002 10.534432 9.752295 12.873395 12.247655 2.499892 5.025462 0.000000 12.077901 11.323089 4.629247 6.477804 11.104652 4.908549 6.915854 3.428927 7.546079 9.810864 8.752109 7.577312 9.813339 8.781284 3.920506 2.166004 3.439148 1.095468 2.179834 6.234384 7.316699 8.952719 6.808161 10.767405 9.068236 5.018256 2.521737 4.347922 0.000000 10.869183 11.034110 1.030840 4.647223 10.285233 2.087012 3.944882 2.102945 6.026870 8.813413 6.706684 6.986388 8.104112 8.342317 2.591986 3.380735 3.996451 4.538875 4.794043 2.544315 2.469226 6.279250 6.784176 8.779711 9.154786 2.371194 3.713370 4.691523 5.502662 0.000000 14.297560 13.691816 5.336987 8.324809 13.385230 6.160453 8.467205 3.921046 9.558217 12.029499 10.687343 9.787182 11.871651 11.068690 3.442284 3.448204 2.181451 2.184068 1.094852 7.462890 8.163793 10.706980 9.061891 12.774448 11.436237 4.348932 4.364756 2.515652 2.513985 5.871171 0.000000 9.784699 10.406297 2.834488 4.408448 9.451538 2.869452 3.224428 4.134539 5.496530 8.049749 5.682889 6.766813 7.043198 7.951077 4.737805 5.169749 6.114640 6.448660 6.860029 2.187892 1.108953 4.945743 6.931223 7.482077 8.927305 4.393549 5.161260 6.765968 7.300804 2.302086 7.935046 0.000000 8.536433 9.293606 3.902884 3.769238 8.281691 3.391798 2.474856 5.313964 4.589222 6.932118 4.548842 5.935366 5.848383 6.989711 6.132311 6.150287 7.517909 7.528917 8.135570 2.139631 1.099701 3.742840 6.280557 6.214558 8.011063 5.871925 5.882067 8.246374 8.269062 3.566687 9.229400 1.787372 0.000000 9.858691 10.312304 2.944431 4.249480 9.433483 2.929553 3.201660 4.296560 5.405376 8.014281 5.766905 6.564318 7.125598 7.791881 4.905284 5.343592 6.302128 6.642548 7.060803 2.184882 1.108736 5.170238 6.624793 7.656140 8.711995 4.534183 5.315423 6.949679 7.496427 2.367565 8.143392 1.793402 1.785422 0.000000 C14H13N5O2 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 0 270.1820999999998 AuxInfo=1/0/N:21,19,17,18,15,16,11,12,13,14,20,8,9,10,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1/rA:34O1O1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s2;s3;s4;s3;s4;s5;s9;s9;s10s11;s10s12;s8;s8;s15;s16;s17s18;s6s7;s20;s11;s12;s13;s14;s15;s16;s17;s18;s3;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8195306 0.0909973 0.0829093 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= 11628 NPrTT= 60511 LenC2= 9028 LenP2D= 28702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 216 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.673078605407 -963.819755308655 -0.146676703248 -964.040020738529 -0.220265429874 -962.099777980883 1.940242757646 -963.845848978468 -1.746070997585 -964.038686300330 -0.192837321862 -964.030091298809 0.008595001521 -964.085865866439 -0.055774567630 -964.101104594771 -0.015238728332 -964.106724327302 -0.005619732531 -964.107340406454 -0.000616079152 -964.107412838230 -0.000072431776 -964.107414799379 -0.000001961149 -964.107381018981 0.000033780398 -964.107379806777 0.000001212205 -964.107381185712 -0.000001378935 -964.107381194020 -0.000000008309 -964.107381274558 -0.000000080538 -964.107381294433 -0.000000019874 -964.107381300487 -0.000000006055 -964.107381300622 -0.000000000135 -964.107381300639 -0.000000000017 -964.107381301 22 9.596658641110e+02 -5.086458280767e+03 1.743269808895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728753. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.74D+03 6.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.68D+03 6.95D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.73D+00 2.03D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.78D-03 6.79D-03. 87 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.01D-06 8.50D-05. 25 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.39D-10 2.59D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.52D-14 2.23D-08. 1 vectors produced by pass 7 Test12= 1.20D-14 1.00D-09 XBig12= 6.57D-17 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 523 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 667.476 -1.103 216.219 2.144 -11.133 90.951 1671.937 35.722 503.458 4.432 -57.000 162.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.800S 2018-04-11T08:50:09.000+02:00 -18.79153 -18.79150 -14.20238 -14.09713 -14.06279 -14.04983 -14.04523 -9.98074 -9.97317 -9.97305 -9.95794 -9.93571 -9.93541 -9.93034 -9.93000 -9.92840 -9.92666 -9.92415 -9.92352 -9.92039 -9.91952 -1.09971 -0.98064 -0.94588 -0.94426 -0.82863 -0.81219 -0.78162 -0.74915 -0.71438 -0.70482 -0.69573 -0.67641 -0.66982 -0.61428 -0.59239 -0.57893 -0.56659 -0.54355 -0.53427 -0.50797 -0.49968 -0.47965 -0.46025 -0.45482 -0.45031 -0.43151 -0.42544 -0.41826 -0.41601 -0.41235 -0.40540 -0.40027 -0.39289 -0.38917 -0.38394 -0.37922 -0.36730 -0.34488 -0.33685 -0.33190 -0.32856 -0.32286 -0.32162 -0.27461 -0.26197 -0.25703 -0.25207 -0.24921 -0.24731 -0.24426 -0.23008 -0.20123 -0.18783 -0.14574 -0.11539 -0.06065 -0.05593 -0.04827 -0.02873 -0.00422 0.02068 0.06393 0.08162 0.08620 0.08721 0.09036 0.09970 0.10970 0.11866 0.12472 0.12989 0.13687 0.14019 0.14428 0.14923 0.15091 0.15409 0.15824 0.16080 0.17860 0.18231 0.18566 0.19553 0.20472 0.20967 0.22439 0.23354 0.23613 0.23767 0.25683 0.25923 0.26076 0.26172 0.27613 0.29723 0.29989 0.31318 0.31408 0.31508 0.31674 0.32036 0.32151 0.32213 0.33330 0.33662 0.34032 0.34564 0.35071 0.35606 0.36744 0.37203 0.37272 0.37565 0.38633 0.38940 0.39302 0.39687 0.40030 0.40601 0.40670 0.41774 0.42196 0.43358 0.44047 0.45498 0.45702 0.46366 0.47082 0.47687 0.49685 0.50779 0.50973 0.53132 0.54142 0.54661 0.56114 0.57927 0.58421 0.59334 0.60019 0.60157 0.61202 0.62176 0.62639 0.63475 0.63598 0.64082 0.66142 0.67857 0.68373 0.68756 0.70220 0.73935 0.74197 0.78025 0.79972 0.82187 0.82702 0.85072 0.87742 0.89009 0.89169 0.89930 0.90699 0.91848 0.94456 0.95203 0.97299 0.98468 1.00587 1.02890 1.03376 1.04595 1.05527 1.06717 1.09086 1.09565 1.12460 1.16194 1.18645 1.22130 1.23871 1.25706 1.28649 1.31440 1.34941 1.38344 1.40339 1.44597 1.46404 1.48047 1.52241 1.55137 1.74828 22.24629 22.25596 22.41275 22.51956 22.52479 22.53925 22.55079 22.59819 22.60274 22.61411 22.65362 22.68872 22.74701 22.74906 31.35086 31.42248 31.45535 31.51328 31.56054 41.45555 41.56176 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 34 O O N N N N N C C 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 -0.216020 -0.215979 -0.417914 -0.081733 0.020641 0.044586 -0.104990 0.469373 0.149203 0.380008 -0.251980 -0.313774 -0.337552 -0.339867 -0.410015 -0.356063 -0.188845 -0.188915 -0.253017 0.033613 -0.790993 0.280997 0.264049 0.284455 0.287559 0.221988 0.289864 0.230313 0.232303 0.304704 0.234155 0.229864 0.277464 0.232517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N N C C C C C C C C C C C C C C -0.216020 -0.215979 -0.113210 -0.081733 0.020641 0.044586 -0.104990 0.469373 0.149203 0.380008 0.029017 -0.049725 -0.053096 -0.052308 -0.188028 -0.066198 0.041468 0.043388 -0.018862 0.033613 -0.051148 0.00000 3.91576239e+00 1.24015747e+00 1.28883527e-01 6.67476243e+02 -1.10262584e+00 2.16218713e+02 2.14370639e+00 -1.11333470e+01 9.09514022e+01 0.0003 0.0005 0.0006 1.5032 2.3138 4.7865 15.5556 29.2127 34.2295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4481 29.1542 34.2125 54.2914 68.7685 79.5202 93.1161 137.1755 155.2015 169.5981 202.5686 222.9493 235.2323 244.9296 305.8387 309.7666 342.7384 391.4897 406.0406 413.6136 441.5065 467.9844 496.3051 508.5698 532.9003 540.6524 577.3916 612.9922 620.0774 627.6148 653.4540 666.4014 682.0102 692.8446 748.2080 765.4420 771.2337 830.7053 836.3745 849.1601 857.4285 880.1401 913.1447 923.6357 973.1060 978.0727 983.2872 993.0081 995.6635 997.7590 1005.4573 1019.7028 1038.1823 1084.1127 1090.3587 1100.9115 1137.2372 1171.6440 1176.5332 1179.1741 1186.8445 1211.0323 1256.4568 1280.4732 1294.6180 1301.2082 1322.9786 1355.1181 1382.8761 1390.7253 1403.2198 1426.1485 1431.4015 1457.5323 1462.3321 1474.2307 1479.3422 1483.1237 1529.3200 1577.8316 1598.8857 1603.8187 1608.6026 2960.4845 3031.3257 3114.9437 3122.3850 3137.5134 3149.2100 3164.9464 3166.5651 3168.6117 3184.3900 3185.0695 3189.5618 3392.0713 5.7873 6.9159 4.2230 5.5148 6.9215 4.6269 5.6682 4.2224 2.3551 2.7806 2.9282 6.5908 4.3830 4.0298 5.6989 5.4785 4.7579 5.2626 2.8970 3.0107 5.8440 2.7920 6.6575 3.2073 4.6193 3.6309 6.1094 6.5245 6.9990 6.5091 1.6608 4.6062 5.2418 1.9657 4.6877 1.7044 8.7638 6.2646 1.2601 1.2468 4.3779 1.6717 1.4243 7.2328 1.3597 1.8317 5.8234 2.7215 1.3445 1.3192 1.3635 2.1022 1.5030 1.5434 3.3296 1.2521 1.9242 1.1052 1.1899 2.8659 2.5566 6.0032 3.3874 1.4223 3.5824 2.8157 1.7386 8.7030 3.2668 1.5897 7.4138 4.4078 2.1574 1.6753 2.4232 2.0206 1.0564 2.4777 1.9799 7.8329 6.6208 4.6099 6.0505 1.0402 1.0977 1.0887 1.0946 1.0868 1.0930 1.0894 1.0881 1.0984 1.0967 1.0963 1.0967 1.0741 0.0008 0.0035 0.0029 0.0096 0.0193 0.0172 0.0290 0.0468 0.0334 0.0471 0.0708 0.1930 0.1429 0.1424 0.3141 0.3097 0.3293 0.4752 0.2814 0.3035 0.6712 0.3603 0.9662 0.4888 0.7729 0.6253 1.2000 1.4445 1.5855 1.5106 0.4178 1.2052 1.4365 0.5560 1.5462 0.5884 3.0713 2.5471 0.5194 0.5297 1.8963 0.7630 0.6997 3.6355 0.7586 1.0324 3.3173 1.5811 0.7853 0.7738 0.8122 1.2878 0.9544 1.0688 2.3323 0.8941 1.4663 0.8939 0.9705 2.3478 2.1218 5.1874 3.1507 1.3740 3.5376 2.8089 1.7929 9.4161 3.6807 1.8115 8.6009 5.2821 2.6044 2.0970 3.0530 2.5874 1.3621 3.2111 2.7283 11.4894 9.9722 6.9864 9.2244 5.3715 5.9431 6.2241 6.2873 6.3036 6.3867 6.4295 6.4286 6.4975 6.5522 6.5527 6.5733 7.2817 0.1557 0.2021 0.1003 0.0802 0.1166 1.2115 1.1233 10.5977 2.5268 5.1552 13.2453 7.0999 4.2964 1.0795 5.0769 7.9828 3.4625 4.1746 0.0693 1.3984 1.7033 40.4423 6.5199 5.4196 0.8181 10.4989 20.5842 1.4900 5.9794 15.1332 37.5604 25.3198 9.1243 56.9420 1.3542 85.3587 41.0580 2.0650 0.0308 0.7365 1.7461 68.3947 9.2157 38.8112 0.1233 26.1229 0.7585 0.4227 0.5653 1.3251 0.3630 5.1390 2.7113 10.7984 55.6317 16.9650 298.3912 2.8377 12.0524 31.7355 30.4475 1326.6775 69.1462 49.4186 334.2009 195.9038 23.1682 105.4508 13.9273 31.4663 14.5248 35.5826 14.5139 48.0641 21.3088 345.1474 24.5411 13.8411 173.4298 27.6576 104.8052 10.3712 34.1028 23.3257 19.6842 11.2144 1.2601 1.4928 24.1331 1.3938 1.4127 43.4715 5.9837 0.2362 0.2658 52.0378 8 8 7 7 7 7 7 6 6 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 -0.08 0.12 0.28 0.00 -0.04 -0.09 0.01 0.00 -0.04 0.01 -0.05 -0.14 -0.03 0.03 0.07 0.01 -0.01 -0.06 0.00 -0.03 -0.08 0.02 0.00 0.01 0.00 -0.03 -0.09 -0.02 0.01 0.01 -0.05 0.06 0.12 0.03 -0.09 -0.24 -0.06 0.08 0.17 0.02 -0.08 -0.19 0.02 0.02 0.02 0.04 -0.01 0.06 0.03 0.03 0.08 0.05 0.00 0.12 0.05 0.02 0.13 0.00 -0.02 -0.08 -0.01 -0.02 -0.09 -0.07 0.11 0.23 0.06 -0.16 -0.39 -0.09 0.15 0.33 0.05 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