Gaussian 09 GINC-KIMIK2102 CBGUSER 000151009 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,8.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s6s10;s4;s7;s8;s9;s10;s11;s11;s1;s2;s3;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28251.inp" -scrdir="/scratch/" chk=000151009.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151009 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 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 7 20 8 21 9 22 11 13 10 24 12 8 9 14 10 15 11 16 12 17 18 19 23 25 26 27 1.4316 0.9721 1.4329 0.9712 1.4351 0.9726 1.4251 1.4198 1.4236 0.9726 1.2271 1.5387 1.5358 1.0965 1.5346 1.0968 1.5249 1.0952 1.5149 1.0954 1.0955 1.0967 1.1034 1.0943 1.0933 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 11 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 5 5 5 8 8 12 4 4 4 9 9 18 6 6 10 4 4 4 25 25 26 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 20 21 22 13 24 8 9 14 9 14 14 7 10 15 10 15 15 7 11 16 11 16 16 8 12 17 12 17 17 9 18 19 18 19 19 10 23 23 25 26 27 26 27 27 108.0509 108.4185 107.7517 111.3914 107.4615 109.9516 107.2509 106.7063 115.4762 107.5559 109.5725 107.2509 109.6859 106.5883 116.9693 107.8438 108.0322 107.8807 106.9998 108.1643 114.0438 111.1067 108.4174 107.9372 107.6649 109.1471 113.874 110.4581 107.6512 108.8459 110.0631 108.5239 111.1326 109.3864 108.8453 124.2755 120.2766 115.4389 110.5736 108.3542 110.5407 108.5667 110.1686 108.5703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 22 22 22 13 13 13 11 11 11 24 24 24 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 3 3 3 7 7 7 16 16 16 5 5 8 8 17 17 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 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 11 11 11 11 11 12 12 12 12 12 12 8 9 14 7 10 15 7 11 16 9 18 19 25 26 27 8 12 17 2 10 15 2 10 15 2 10 15 3 11 16 3 11 16 3 11 16 5 12 17 5 12 17 5 12 17 4 18 19 4 18 19 4 18 19 6 23 6 23 6 23 -69.6816 56.6089 173.9596 -63.9616 64.0231 -179.2575 -62.4014 60.7127 177.3285 178.6134 -59.3664 59.6489 -61.3259 179.8018 60.9445 -171.5707 65.0935 -51.4856 68.7085 -54.9185 -176.8346 -52.7873 -176.4142 61.6696 -175.4675 60.9055 -61.0106 172.3329 53.626 -69.2652 -64.7287 176.5644 53.6732 56.8736 -61.8333 175.2755 174.9473 -65.5761 55.6909 -62.6782 56.7984 178.0654 59.1398 178.6164 -60.1166 -60.6531 177.9776 57.7702 58.554 -62.8153 176.9773 -177.1013 61.5294 -58.678 4.0318 -174.8748 -115.599 65.4944 121.5848 -57.3218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5262 LenP2D= 17855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.55D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00315 0.00334 0.00405 0.00460 0.00577 0.01191 0.01215 0.01295 0.01374 0.01430 0.03804 0.04027 0.04252 0.04518 0.04823 0.04903 0.05195 0.05604 0.05758 0.06081 0.06191 0.07153 0.07453 0.07707 0.08087 0.10121 0.10623 0.10959 0.13340 0.14904 0.15261 0.15699 0.15998 0.16006 0.16103 0.16134 0.16514 0.16834 0.17601 0.18144 0.18405 0.19712 0.19827 0.20403 0.21032 0.22261 0.23638 0.25554 0.26762 0.28931 0.29573 0.31717 0.32836 0.33478 0.33546 0.34068 0.34097 0.34167 0.34225 0.34308 0.34319 0.34403 0.34513 0.38441 0.40144 0.41111 0.41683 0.42257 0.44702 0.52016 0.52915 0.52999 0.53124 0.90715 RFO step: Lambda=-9.13465154D-08. 1 2 0.00080353 0.00000052 0.00000031 0.00000008 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 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 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 2.81405 1.87742 2.77626 1.87950 2.76700 1.88277 2.77795 2.76190 2.73954 1.89090 2.37899 2.91592 2.93129 2.08362 2.95359 2.08115 2.90681 2.09445 2.88361 2.10373 2.09802 2.09848 2.10202 2.09769 2.08032 2.09600 1.89255 1.86924 1.84809 1.97641 1.86476 1.90281 1.93080 1.83976 1.96261 1.91564 1.90821 1.94153 1.93379 1.84434 1.95618 1.90491 1.87835 1.92619 1.91017 1.83954 1.95298 1.90584 1.92582 1.90313 1.92571 1.92349 1.99023 1.85366 1.86568 1.82983 1.92993 1.92055 1.94500 1.92087 1.91621 2.10548 2.12144 2.05525 1.94242 1.85523 1.93861 1.91261 1.90470 1.90958 -1.53662 0.63022 2.69106 -0.94061 1.24777 -3.00578 -1.43169 0.72494 2.79593 3.07364 -1.11122 1.00865 -1.04350 -3.12496 1.08252 2.26781 0.06922 -1.98712 0.78518 -1.39065 2.81351 -1.36277 2.74458 0.66556 2.79219 0.61636 -1.46267 -3.06068 1.09089 -1.04637 -0.92850 -3.06011 1.08581 1.20395 -0.92767 -3.06493 2.95805 -1.16428 0.88562 -1.14502 1.01584 3.06573 0.94957 3.11043 -1.12286 -0.90660 -2.99487 1.15818 1.23416 -0.85411 -2.98425 -2.92320 1.27171 -0.85843 -0.05769 3.13151 -2.20632 0.98288 2.03390 -1.06008 0.00000 0.00001 0.00010 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00007 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00016 0.00002 -0.00007 0.00001 0.00000 -0.00004 0.00009 0.00006 0.00006 -0.00007 -0.00007 0.00005 -0.00030 0.00004 0.00009 0.00000 0.00026 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00006 0.00017 0.00013 0.00002 0.00010 0.00008 -0.00008 0.00000 0.00022 -0.00026 0.00002 0.00016 -0.00018 -0.00003 0.00004 -0.00028 0.00028 0.00010 0.00003 0.00013 -0.00016 0.00004 -0.00013 0.00020 -0.00006 -0.00006 -0.00015 0.00014 -0.00007 -0.00009 0.00011 -0.00002 -0.00009 -0.00004 0.00011 -0.00001 -0.00004 0.00008 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00003 0.00101 0.00128 0.00127 -0.00079 -0.00074 -0.00052 -0.00041 -0.00053 -0.00059 -0.00009 -0.00019 0.00001 -0.00010 -0.00009 -0.00009 0.00012 0.00022 0.00037 -0.00010 -0.00003 -0.00022 -0.00020 -0.00013 -0.00032 -0.00020 -0.00012 -0.00031 -0.00014 -0.00014 0.00011 0.00006 0.00006 0.00031 -0.00010 -0.00010 0.00014 0.00006 0.00002 -0.00005 0.00017 0.00014 0.00006 0.00003 0.00000 -0.00008 0.00067 0.00064 0.00058 0.00072 0.00068 0.00063 0.00056 0.00053 0.00048 0.00016 -0.00029 0.00006 -0.00039 0.00001 -0.00043 0.00003 0.00000 0.00017 0.00001 -0.00011 0.00005 -0.00002 -0.00002 0.00004 -0.00001 -0.00010 -0.00010 -0.00002 -0.00001 0.00004 0.00000 0.00016 0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00013 0.00001 0.00013 0.00015 -0.00007 0.00000 0.00014 -0.00005 0.00001 -0.00002 -0.00017 -0.00006 -0.00010 0.00002 0.00016 0.00015 -0.00002 0.00005 0.00018 -0.00009 -0.00007 -0.00004 0.00015 -0.00013 0.00001 -0.00005 0.00009 -0.00007 0.00004 -0.00008 0.00000 -0.00005 0.00006 0.00003 -0.00008 0.00014 -0.00006 -0.00004 0.00004 -0.00002 0.00004 -0.00003 0.00002 -0.00043 -0.00054 -0.00048 0.00078 0.00064 0.00073 -0.00057 -0.00067 -0.00059 -0.00020 -0.00028 -0.00029 -0.00007 -0.00012 -0.00015 0.00024 0.00028 0.00044 -0.00010 0.00008 -0.00022 -0.00002 0.00016 -0.00014 0.00003 0.00021 -0.00009 0.00030 0.00031 0.00047 0.00017 0.00018 0.00034 0.00013 0.00015 0.00031 -0.00004 -0.00012 -0.00017 -0.00028 -0.00036 -0.00042 0.00003 -0.00005 -0.00011 0.00057 0.00067 0.00063 0.00053 0.00062 0.00058 0.00035 0.00044 0.00040 -0.00051 -0.00052 -0.00057 -0.00059 -0.00061 -0.00062 -0.00001 0.00003 0.00033 0.00002 -0.00019 0.00005 -0.00002 -0.00006 0.00013 0.00006 -0.00005 -0.00016 -0.00009 0.00004 -0.00025 0.00004 0.00025 0.00003 0.00023 -0.00003 -0.00005 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 0.00013 0.00015 0.00025 0.00001 -0.00008 0.00014 0.00017 -0.00025 0.00000 0.00000 -0.00023 -0.00013 0.00007 -0.00012 0.00042 0.00009 0.00008 0.00032 -0.00026 -0.00003 -0.00017 0.00035 -0.00019 -0.00005 -0.00020 0.00023 -0.00013 -0.00005 0.00003 -0.00002 -0.00014 0.00002 0.00014 -0.00009 0.00009 0.00002 -0.00001 0.00008 0.00000 0.00000 -0.00006 -0.00001 0.00058 0.00074 0.00079 -0.00001 -0.00010 0.00021 -0.00098 -0.00119 -0.00117 -0.00029 -0.00046 -0.00028 -0.00017 -0.00022 -0.00025 0.00036 0.00050 0.00081 -0.00021 0.00005 -0.00044 -0.00023 0.00003 -0.00046 -0.00017 0.00009 -0.00040 0.00016 0.00018 0.00058 0.00023 0.00025 0.00065 0.00003 0.00005 0.00045 0.00002 -0.00010 -0.00022 -0.00011 -0.00023 -0.00036 0.00006 -0.00006 -0.00018 0.00125 0.00131 0.00121 0.00124 0.00130 0.00121 0.00091 0.00097 0.00088 -0.00035 -0.00081 -0.00051 -0.00098 -0.00059 -0.00106 2.81405 1.87746 2.77659 1.87952 2.76682 1.88282 2.77793 2.76184 2.73966 1.89096 2.37895 2.91576 2.93120 2.08366 2.95333 2.08120 2.90705 2.09448 2.88384 2.10370 2.09797 2.09847 2.10203 2.09771 2.08032 2.09600 1.89255 1.86928 1.84823 1.97656 1.86501 1.90282 1.93072 1.83990 1.96278 1.91539 1.90821 1.94153 1.93356 1.84421 1.95624 1.90480 1.87878 1.92628 1.91025 1.83985 1.95272 1.90581 1.92566 1.90348 1.92553 1.92344 1.99003 1.85389 1.86555 1.82978 1.92997 1.92053 1.94487 1.92089 1.91635 2.10538 2.12153 2.05527 1.94241 1.85531 1.93861 1.91261 1.90464 1.90956 -1.53604 0.63097 2.69185 -0.94061 1.24767 -3.00557 -1.43268 0.72375 2.79476 3.07335 -1.11168 1.00837 -1.04368 -3.12517 1.08227 2.26817 0.06972 -1.98631 0.78498 -1.39060 2.81307 -1.36299 2.74462 0.66510 2.79202 0.61645 -1.46307 -3.06051 1.09106 -1.04579 -0.92826 -3.05987 1.08646 1.20398 -0.92763 -3.06448 2.95807 -1.16437 0.88540 -1.14513 1.01561 3.06538 0.94963 3.11037 -1.12305 -0.90535 -2.99356 1.15939 1.23540 -0.85281 -2.98304 -2.92229 1.27268 -0.85756 -0.05804 3.13070 -2.20684 0.98190 2.03331 -1.06114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000018 0.002790 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.643967e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 7 20 8 21 9 22 11 13 10 24 12 8 9 14 10 15 11 16 12 17 18 19 23 25 26 27 1.4891 0.9935 1.4691 0.9946 1.4642 0.9963 1.47 1.4615 1.4497 1.0006 1.2589 1.543 1.5512 1.1026 1.563 1.1013 1.5382 1.1083 1.5259 1.1132 1.1102 1.1105 1.1123 1.1101 1.1009 1.1092 -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 = -0.0001|-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 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 7 8 9 11 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 5 5 5 8 8 12 4 4 4 9 9 18 6 6 10 4 4 4 25 25 26 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 20 21 22 13 24 8 9 14 9 14 14 7 10 15 10 15 15 7 11 16 11 16 16 8 12 17 12 17 17 9 18 19 18 19 19 10 23 23 25 26 27 26 27 27 108.4351 107.0993 105.888 113.2401 106.8428 109.0233 110.6269 105.4102 112.4493 109.7582 109.3322 111.2415 110.7979 105.6728 112.0806 109.1434 107.6217 110.3626 109.4448 105.3977 111.8975 109.1965 110.3416 109.0413 110.3353 110.2078 114.0318 106.2069 106.8955 104.8416 110.5769 110.0394 111.4405 110.0575 109.7908 120.6351 121.5495 117.7574 111.2923 106.2969 111.0743 109.5843 109.1311 109.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 21 21 21 22 22 22 13 13 13 11 11 11 24 24 24 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 3 3 3 7 7 7 16 16 16 5 5 8 8 17 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 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 11 11 11 11 11 12 12 12 12 12 8 9 14 7 10 15 7 11 16 9 18 19 25 26 27 8 12 17 2 10 15 2 10 15 2 10 15 3 11 16 3 11 16 3 11 16 5 12 17 5 12 17 5 12 17 4 18 19 4 18 19 4 18 19 6 23 6 23 6 -88.0419 36.109 154.1864 -53.8928 71.4919 -172.2187 -82.0299 41.5362 160.1951 176.1065 -63.6682 57.7915 -59.7884 -179.0469 62.0238 129.936 3.9659 -113.8537 44.9877 -79.6783 161.2022 -78.0809 157.2531 38.1336 159.9807 35.3147 -83.8049 -175.364 62.5032 -59.9526 -53.1989 -175.3316 62.2125 68.9811 -53.1517 -175.6075 169.4838 -66.7081 50.7423 -65.6048 58.2033 175.6536 54.4062 178.2143 -64.3353 -51.9442 -171.5935 66.3586 70.7123 -48.9371 -170.985 -167.4872 72.8634 -49.1845 -3.3056 179.4222 -126.413 56.3148 116.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,8.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s6s10;s4;s7;s8;s9;s10;s11;s11;s1;s2;s3;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891200 0.000000 3.633164 3.477800 0.000000 3.354485 5.112338 2.769713 0.000000 3.538809 3.650415 4.698442 5.313467 0.000000 3.082906 4.146923 6.046632 5.954524 2.661397 0.000000 1.431556 2.393437 2.402377 2.937630 3.023839 3.697601 0.000000 2.433164 1.432892 3.022490 4.389169 2.393174 3.495668 1.538719 0.000000 2.389971 2.895977 1.435066 2.400055 4.454301 5.166351 1.535780 2.599849 0.000000 2.996916 2.426877 4.455340 5.415611 1.423581 2.427895 2.620023 1.534620 3.995089 0.000000 2.866177 4.298586 2.379992 1.425113 5.460677 5.852802 2.567553 3.959459 1.524908 5.184804 0.000000 2.759415 3.018753 5.372290 5.797484 2.372847 1.227123 3.133124 2.555753 4.544244 1.514918 5.486079 0.000000 4.400650 6.429487 4.064023 1.419801 6.556015 6.947238 4.266727 5.762593 3.684676 6.717974 2.350059 6.942432 0.000000 2.038180 3.328982 2.623647 2.634099 2.704859 3.770108 1.096514 2.141929 2.165467 2.855615 2.832153 3.472130 3.942139 0.000000 3.360263 2.038014 2.702561 4.563788 2.611687 4.374203 2.145902 1.096797 2.840184 2.144779 4.265910 3.475903 5.981612 2.447335 0.000000 2.732850 2.550193 2.058803 3.336562 5.020495 5.488854 2.183881 2.830283 1.095159 4.269603 2.140083 4.714746 4.478646 3.081175 3.157027 0.000000 3.985276 2.659595 5.082436 6.387399 2.061420 3.109471 3.547853 2.174879 4.771965 1.095408 6.083557 2.121617 7.726511 3.845282 2.483645 4.901165 0.000000 2.585464 4.480536 3.347140 2.074183 5.724264 5.602285 2.860382 4.276898 2.174860 5.344492 1.095501 5.337962 2.607101 3.245613 4.818021 2.499131 6.283253 0.000000 3.882281 4.911777 2.601643 2.055932 6.414912 6.906260 3.501271 4.748984 2.153698 6.091429 1.096725 6.466939 2.586551 3.804822 4.920859 2.455061 6.916180 1.783006 0.000000 0.972138 2.604772 3.861164 3.885020 4.186748 3.511563 1.963887 2.667526 2.510314 3.350078 3.052588 2.995946 4.878973 2.842928 3.643032 2.439968 4.185037 2.631078 3.915895 0.000000 2.550424 0.971249 4.066231 5.258920 3.924370 3.756848 2.577303 1.968738 3.169581 2.619799 4.366869 2.677817 6.478729 3.577488 2.847020 2.743109 2.957728 4.305694 5.042001 2.044105 0.000000 3.817737 4.104069 0.972618 2.375382 4.528857 6.055610 2.567829 3.333027 1.963803 4.584980 2.530668 5.534311 3.659466 2.363191 2.953254 2.857267 5.290494 3.546476 2.865486 4.259130 4.672287 0.000000 3.043843 2.849181 5.722213 6.300662 3.374308 2.022057 3.580189 2.935005 4.782705 2.224541 5.753159 1.103424 7.426550 4.176927 3.916142 4.701346 2.519239 5.499474 6.656598 2.919075 2.254104 6.049359 0.000000 4.284621 4.352261 5.665607 6.208218 0.972605 2.631656 3.944369 3.234187 5.404453 1.950250 6.386835 2.558828 7.400953 3.629102 3.459673 5.930036 2.245072 6.587107 7.361861 4.900769 4.549042 5.484485 3.559731 0.000000 5.145055 6.883326 4.224482 2.074899 7.384882 7.872025 4.910337 6.355384 4.017009 7.460667 2.628181 7.761529 1.094273 4.708449 6.487924 4.671134 8.419167 2.995183 2.382366 5.488622 6.980819 3.919606 8.170080 8.270765 0.000000 5.021784 7.106514 4.642909 2.046645 6.702781 7.242845 4.818704 6.264424 4.446372 7.084095 3.287474 7.357225 1.093309 4.261264 6.405380 5.351783 8.103505 3.599539 3.578139 5.636629 7.203984 4.039127 7.966097 7.492074 1.776129 0.000000 4.247029 6.587396 4.722956 2.074574 6.786267 6.748480 4.472682 6.010912 4.030219 6.861474 2.624720 6.845068 1.094375 4.260425 6.411152 4.701140 7.906680 2.401801 2.978686 4.659082 6.473455 4.439856 7.257179 7.581349 1.794681 1.776251 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0.93496 0.97796 0.98875 0.99114 1.02380 1.03145 1.04297 1.05540 1.07015 1.09074 1.10138 1.10858 1.13970 1.16008 1.16852 1.19165 1.20816 1.25373 1.30796 1.44808 1.60776 1.69269 1.69756 1.72658 1.74497 1.79295 22.38849 22.49062 22.52469 22.55631 22.58206 22.62127 22.65503 41.46809 41.49717 41.50208 41.52059 41.52802 41.54124 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78324 -18.78120 -18.77338 -18.77089 -18.76940 -18.75482 -9.99157 -9.97046 -9.96814 -9.95771 -9.95626 -9.94397 -9.93710 -0.99325 -0.98309 -0.96825 -0.95885 -0.95315 -0.93893 -0.72258 -0.70349 -0.66266 -0.62040 -0.58894 -0.55376 -0.53703 -0.49967 -0.47901 -0.46895 -0.45770 -0.45612 -0.44673 -0.43143 -0.42733 -0.40078 -0.39356 -0.37280 -0.36791 -0.35618 -0.35048 -0.34333 -0.31725 -0.30561 -0.29834 -0.27818 -0.27279 -0.26049 -0.24196 -0.23863 -0.21697 -0.21267 -0.20927 -0.08123 -0.00771 0.02127 0.04329 0.06730 0.09332 0.09694 0.10445 0.10799 0.12387 0.12598 0.13044 0.14604 0.14799 0.15365 0.16513 0.17212 0.17916 0.18879 0.19523 0.20244 0.20955 0.22515 0.22744 0.24163 0.24409 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-0.00011 -0.00002 0.00002 0.00000 -0.00001 -0.00059 0.00002 0.00001 0.00004 -0.00013 0.00002 0.00013 -0.00074 0.00418 -0.00076 0.00097 -0.00323 -0.00019 -0.00061 -0.00019 0.00180 0.00281 -0.00041 0.00890 0.01104 0.02312 0.00600 0.00352 -0.02164 -0.00033 -0.00643 0.02627 -0.00311 -0.07973 -0.00769 -0.05412 0.00756 -0.01793 -0.10179 -0.01789 -0.02288 -0.02247 -0.00636 0.01074 -0.01468 0.11374 -0.03766 0.01733 -0.01276 0.01496 -0.00432 0.17490 -0.02579 0.00274 -0.01254 0.03452 -0.30391 -0.29486 0.31709 -0.62604 -0.54828 -0.48284 0.17076 0.14392 -0.01700 -0.35380 -0.09340 0.57330 0.23064 0.81962 1.45026 -0.89096 -0.07358 0.36250 -0.23874 0.23410 0.03295 0.39419 0.31870 -0.15980 -0.01900 0.09175 -0.06746 0.19227 -0.11243 -0.09775 -0.24626 0.01617 -0.05416 -0.21404 -0.10089 -0.04326 0.00969 0.08156 0.04701 0.10463 0.02944 -0.15649 0.44984 0.04711 -0.08486 -0.19370 0.31390 0.09100 -0.03287 -0.12187 -0.37601 -0.07866 0.44519 -0.02533 0.05658 0.08966 -0.43309 0.28829 -0.44112 -1.01552 0.23440 0.70054 -0.34632 0.15746 0.41442 -0.72027 0.03408 0.52410 1.28039 -0.41022 -0.87744 -0.81771 0.48160 0.50008 0.06188 0.24521 0.78827 0.05528 0.66945 -0.02496 0.16145 -0.05261 -0.05852 -0.06667 0.01649 -0.06431 -0.02932 0.10223 0.26128 0.04990 -0.00910 0.04421 -0.13964 0.10947 0.03654 -0.03144 0.01476 -0.00109 -0.00557 0.00195 0.00738 0.03779 0.00214 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85945 0.94633 0.91240 1.33571 1.13911 0.98337 0.51775 0.38295 0.18426 1.13230 0.85948 0.94425 0.90848 1.34427 1.13889 0.97905 0.52347 0.39056 0.18468 1.13227 0.85955 0.94069 0.90678 1.32235 1.14862 0.99741 0.50917 0.39956 0.21667 1.13225 0.85954 0.93560 0.89015 1.15780 1.16419 1.13593 0.33282 0.31354 0.35585 1.13228 0.85952 0.94172 0.91298 1.12112 1.24365 1.10160 0.35184 0.41659 0.34508 1.13255 0.85913 0.98288 0.84572 0.96316 1.08446 1.32259 0.33638 0.19696 0.42027 1.17439 0.81400 0.74507 0.56022 0.88720 0.84158 0.84812 0.02818 0.11719 0.21046 1.17440 0.81396 0.74457 0.55938 0.87784 0.87175 0.82037 0.00277 0.15522 0.10358 1.17439 0.81397 0.74275 0.56263 0.87997 0.86401 0.83090 0.00908 0.12218 0.14010 1.17435 0.81400 0.74837 0.56946 0.92688 0.89457 0.77687 0.18607 0.03257 0.03450 1.17435 0.81412 0.74599 0.59800 0.92863 0.88309 0.80845 0.13338 0.09986 0.09243 1.17461 0.81391 0.79922 0.44658 0.68032 0.87584 0.94044 0.15876 0.05531 0.17368 1.17430 0.81430 0.75130 0.64325 0.80938 0.88247 0.97323 0.09833 0.13884 0.21289 0.51413 0.19315 0.51492 0.20051 0.51948 0.22995 0.51638 0.24162 0.51869 0.28923 0.51881 0.25715 0.50358 0.18187 0.50343 0.18717 0.48983 0.15804 0.52111 0.33040 0.49459 0.14365 0.51940 0.27717 0.51739 0.24546 0.51878 0.27070 -0.4271 0.5222 -1.9866 2.0980 -60.8489 -95.1336 -69.3832 11.8802 4.0995 -2.3174 14.2730 -20.0117 5.7387 11.8802 4.0995 -2.3174 11.8498 -17.9536 -8.5044 -16.4339 -7.1611 14.3317 11.6765 3.1759 10.0863 -1.7691 -2268.7338 -793.7336 -348.6640 88.6779 72.7835 30.2370 -2.8037 -20.9271 -6.0081 -592.4193 -446.3657 -175.5832 -35.2387 23.5178 -19.2842 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,8.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s6s10;s4;s7;s8;s9;s10;s11;s11;s1;s2;s3;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772595 0.000000 3.784713 3.756973 0.000000 3.727973 5.341246 2.697651 0.000000 3.936298 3.742507 4.184323 4.863866 0.000000 3.597384 4.308730 5.929319 5.867438 2.686380 0.000000 1.489132 2.486351 2.476036 2.992651 3.024433 3.755172 0.000000 2.469094 1.469133 2.931676 4.327818 2.454175 3.592900 1.543040 0.000000 2.500225 3.199340 1.464236 2.384430 4.223066 5.296803 1.551173 2.571988 0.000000 3.192521 2.496373 4.192587 5.174033 1.449702 2.423041 2.576245 1.562971 3.923897 0.000000 3.026902 4.589807 2.451465 1.470027 5.192154 5.963880 2.559684 3.936280 1.538217 5.090540 0.000000 2.989884 3.104441 5.257483 5.680331 2.442876 1.258909 3.086907 2.591124 4.617938 1.525941 5.533180 0.000000 4.829097 6.731859 4.048636 1.461537 6.116153 6.892126 4.352002 5.753301 3.735775 6.515977 2.447979 6.872245 0.000000 2.075056 3.408065 2.797546 2.615080 2.576862 3.401965 1.102602 2.178760 2.180426 2.643542 2.745516 3.086347 3.895558 0.000000 3.398167 2.060430 2.428619 4.387000 2.630401 4.437481 2.169880 1.101299 2.650278 2.167468 4.108898 3.508214 5.847142 2.666575 0.000000 2.744380 2.919467 2.057714 3.357468 4.923064 5.844088 2.182919 2.830513 1.108335 4.343032 2.186273 4.995714 4.587874 3.090462 2.920444 0.000000 4.088553 2.628400 4.816034 6.155661 2.110901 3.089311 3.500910 2.157191 4.702816 1.113247 6.004227 2.134296 7.536475 3.703949 2.478662 4.959578 0.000000 2.630566 4.734049 3.421902 2.130917 5.511471 5.761307 2.747476 4.230607 2.201639 5.270596 1.110226 5.404720 2.753938 2.949036 4.658732 2.634528 6.233343 0.000000 3.969969 5.246870 2.762363 2.124352 6.150316 7.049574 3.516103 4.748624 2.184242 6.029616 1.110470 6.556411 2.699981 3.802768 4.771812 2.461902 6.869963 1.816759 0.000000 0.993490 2.736662 3.896318 4.068568 4.744470 4.479420 2.034754 2.870750 2.511245 3.866045 3.031842 3.741352 5.126706 2.866430 3.703844 2.356314 4.621298 2.577321 3.769283 0.000000 2.317673 0.994587 4.350469 5.500778 4.074960 3.994846 2.597307 2.001703 3.489960 2.742826 4.675643 2.824875 6.804576 3.500045 2.874938 3.202332 3.011051 4.582510 5.396058 2.227771 0.000000 4.128554 4.505559 0.996318 2.129648 4.144116 5.970909 2.798237 3.451174 1.983778 4.465175 2.449403 5.491018 3.408005 2.726772 2.993005 2.848311 5.190297 3.470749 2.823816 4.402984 5.036084 0.000000 3.003904 2.904265 5.722058 6.251625 3.461780 2.070642 3.472358 2.938209 4.918201 2.268659 5.859878 1.112339 7.439785 3.753551 3.943064 5.070311 2.585291 5.610349 6.824802 3.530645 2.351605 6.100357 0.000000 4.092390 4.385442 4.898248 5.092845 1.000621 2.073035 3.447600 3.158657 4.766464 1.985823 5.530131 2.320115 6.204909 2.804191 3.533757 5.527509 2.707393 5.704088 6.560166 5.003340 4.524336 4.752757 3.430087 0.000000 5.512194 7.240675 4.274266 2.132267 6.964457 7.872879 5.011553 6.372739 4.087092 7.301621 2.732163 7.749926 1.110051 4.725843 6.362949 4.775394 8.272671 3.153024 2.510165 5.644070 7.365167 3.703810 8.257831 7.150942 0.000000 5.494527 7.317800 4.522554 2.061786 6.127333 7.034446 4.887778 6.185674 4.443664 6.757645 3.364508 7.153934 1.100856 4.227474 6.210984 5.400324 7.775159 3.730899 3.683159 5.929908 7.441029 3.707067 7.848888 6.142814 1.806464 0.000000 4.688611 6.940502 4.765261 2.128879 6.457392 6.791639 4.554960 6.054880 4.137128 6.746538 2.745853 6.858981 1.109157 4.112161 6.335444 4.911003 7.814269 2.586206 3.100046 4.975521 6.852854 4.245034 7.344656 6.420087 1.808166 1.803800 0.000000 1.1133664 0.4415523 0.4015896 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5272 LenP2D= 17826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.75D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.238252087573 -725.329287028529 -0.091034940955 -725.455206923151 -0.125919894622 -724.856209968156 0.598996954996 -725.455925812520 -0.599715844364 -725.523189355847 -0.067263543327 -725.523540127162 -0.000350771315 -725.523678101101 -0.000137973938 -725.523682078836 -0.000003977736 -725.523768563675 -0.000086484839 -725.523768658521 -0.000000094846 -725.523768734847 -0.000000076326 -725.523768810393 -0.000000075547 -725.523768828746 -0.000000018353 -725.523768829379 -0.000000000633 -725.523768829385 -0.000000000006 -725.523768829390 -0.000000000005 -725.523768829 17 7.233183253352e+02 -3.517337227694e+03 1.161809208616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68030349e-01 2.05444467e-01 -7.81569075e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010375796 -0.028864832 -0.006319749 0.007008656 0.030255146 -0.006671893 0.002951546 0.034102716 0.002856514 0.017128814 0.001653340 0.023049480 -0.017438916 0.003820379 0.023313248 0.010794799 -0.033156862 0.007412312 0.000629245 -0.006868169 0.015871226 -0.014810473 0.007904222 0.008166398 -0.004649350 -0.003110484 0.010849635 -0.002791812 -0.015017806 0.002028323 0.006793337 0.000227029 -0.014013697 -0.007363776 0.018814247 -0.016342071 -0.008403642 -0.010341709 0.005882849 -0.002062379 -0.006795385 0.000719159 0.000351175 0.004498713 0.001382994 0.002436136 0.007163292 -0.002138806 0.003864449 0.015197528 -0.006112187 0.002037703 -0.005939054 -0.009677231 -0.005004932 0.009605305 -0.004571492 -0.001395486 0.005240565 -0.019361303 0.005902806 -0.007423023 -0.016939744 -0.007076158 -0.010539747 0.012350677 0.003004276 0.007100315 -0.011830510 0.009443182 -0.012186889 0.007742202 -0.010876598 0.003838356 -0.003998026 0.000488728 -0.002438051 0.005180471 -0.001337126 -0.006739145 -0.008828778 0.034102716 0.011591431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.558728098930 -725.558784281494 -0.000056182564 -725.558782928651 0.000001352843 -725.558785310422 -0.000002381771 -725.558785387447 -0.000000077025 -725.558785469018 -0.000000081572 -725.558785471699 -0.000000002681 -725.558785471738 -0.000000000039 -725.558785471751 -0.000000000013 -725.558785472 9 7.223424668972e+02 -3.489179718848e+03 1.148314872520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791414 -18.788776 -18.785637 -18.778280 -18.764150 -18.763181 -10.003994 -9.968777 -9.967987 -9.962933 -9.962037 -9.961526 -9.952354 -0.985012 -0.967240 -0.957375 -0.938244 -0.931321 -0.928350 -0.722785 -0.700908 -0.658855 -0.620495 -0.582820 -0.556148 -0.526760 -0.480131 -0.477542 -0.467823 -0.457839 -0.447493 -0.435408 -0.428662 -0.421992 -0.398246 -0.386449 -0.378359 -0.372312 -0.354449 -0.353449 -0.341016 -0.318712 -0.301176 -0.296064 -0.292687 -0.277059 -0.263715 -0.251136 -0.230527 -0.226899 -0.225453 -0.220370 -0.092295 -0.004313 0.016116 0.038398 0.064964 0.068061 0.083381 0.090452 0.100910 0.111392 0.118585 0.122204 0.132102 0.142928 0.146651 0.151192 0.157138 0.164512 0.171776 0.177949 0.192248 0.201730 0.212934 0.217359 0.234676 0.238821 0.243101 0.255867 0.282556 0.297568 0.304782 0.326861 0.335341 0.337904 0.358465 0.365172 0.373495 0.382381 0.394372 0.424592 0.441526 0.444882 0.458492 0.468448 0.485208 0.488490 0.501017 0.608639 0.618148 0.628039 0.654051 0.656619 0.663865 0.698701 0.711179 0.728199 0.734040 0.770294 0.800278 0.814975 0.831357 0.839068 0.855710 0.858245 0.880574 0.896000 0.908344 0.914200 0.944952 0.955587 0.982283 0.989705 1.022133 1.024519 1.040369 1.043479 1.070648 1.091903 1.106550 1.131955 1.138268 1.166246 1.192226 1.221170 1.230577 1.292635 1.406784 1.574824 1.646140 1.674281 1.692074 1.733446 1.762958 22.375170 22.474485 22.500853 22.544852 22.571513 22.615628 22.641060 41.451398 41.476513 41.489777 41.498380 41.519767 41.535010 29.118702 29.117588 29.118721 29.118411 29.118193 29.118237 15.955550 15.958585 15.957442 15.958535 15.958093 15.958261 15.958900 2.549810 2.377989 2.455275 2.644796 2.664438 2.612665 1.813873 1.705778 1.657342 1.628923 1.658722 1.596459 1.732889 1.398897 1.523401 1.556550 1.485929 1.514678 1.564293 1.534020 1.390424 1.319578 1.834785 1.247575 1.964616 1.534539 1.623850 1.845340 2.124993 2.182783 2.291371 2.073333 2.148955 2.259951 2.266063 2.224914 2.222591 2.296717 2.226908 2.060815 1.806420 1.827785 1.736243 1.858021 1.614503 1.376418 1.703225 1.795191 1.629256 1.532567 1.526064 1.447877 1.479554 1.877291 1.695670 1.555101 1.322640 1.664678 1.753403 1.528500 1.677470 1.711945 1.972459 1.880363 1.847611 1.756186 1.537435 2.055984 1.635465 2.027269 2.443529 1.790242 1.813572 1.849027 1.803488 2.106016 1.974023 2.056749 1.985404 2.075511 2.000263 1.821325 2.030645 1.981411 2.793120 2.100334 2.378065 2.405409 2.495569 2.591850 2.377845 2.385012 2.463483 2.478025 2.654368 2.555537 2.711919 2.862094 2.840236 2.995542 2.940342 2.896458 2.785872 3.082130 2.855876 2.843852 2.819631 2.937909 2.982429 2.915569 2.567701 2.706811 2.677874 2.718891 2.736519 2.840417 2.669542 2.713798 2.891192 2.767512 2.852647 2.948555 2.696258 2.906256 3.041287 3.238068 4.861360 4.910133 5.033035 5.041777 4.892228 4.982548 57.414414 57.399848 57.397785 57.409521 57.396515 57.383259 57.374960 105.852596 105.849564 105.847307 105.847822 105.847922 105.844637 7.223424668972D+02 PT1830S Sat Sep 2 19:11:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.393643 -0.405423 -0.433065 -0.277676 -0.426388 -0.144094 -0.226408 -0.123839 -0.139978 -0.157632 -0.278288 -0.118669 -0.498301 0.292724 0.284562 0.250561 0.241999 0.192083 0.224036 0.314557 0.309401 0.352129 0.148489 0.361768 0.203427 0.237151 0.210518 0.00000 -18.76318 -10.00399 -9.96878 -9.96799 -9.96293 -9.96204 -9.96153 -9.95235 -0.98501 -0.96724 -0.95737 -0.93824 -0.93132 -0.92835 -0.72279 -0.70091 -0.65886 -0.62049 -0.58282 -0.55615 -0.52676 -0.48013 -0.47754 -0.46782 -0.45784 -0.44749 -0.43541 -0.42866 -0.42199 -0.39825 -0.38645 -0.37836 -0.37231 -0.35445 -0.35345 -0.34102 -0.31871 -0.30118 -0.29606 -0.29269 -0.27706 -0.26371 -0.25114 -0.23053 -0.22690 -0.22545 -0.22037 -0.09230 -0.00431 0.01612 0.03840 0.06496 0.06806 0.08338 0.09045 0.10091 0.11139 0.11859 0.12220 0.13210 0.14293 0.14665 0.15119 0.15714 0.16451 0.17178 0.17795 0.19225 0.20173 0.21293 0.21736 0.23468 0.23882 0.24310 0.25587 0.28256 0.29757 0.30478 0.32686 0.33534 0.33790 0.35847 0.36517 0.37349 0.38238 0.39437 0.42459 0.44153 0.44488 0.45849 0.46845 0.48521 0.48849 0.50102 0.60864 0.61815 0.62804 0.65405 0.65662 0.66387 0.69870 0.71118 0.72820 0.73404 0.77029 0.80028 0.81498 0.83136 0.83907 0.85571 0.85824 0.88057 0.89600 0.90834 0.91420 0.94495 0.95559 0.98228 0.98970 1.02213 1.02452 1.04037 1.04348 1.07065 1.09190 1.10655 1.13196 1.13827 1.16625 1.19223 1.22117 1.23058 1.29263 1.40678 1.57482 1.64614 1.67428 1.69207 1.73345 1.76296 22.37517 22.47448 22.50085 22.54485 22.57151 22.61563 22.64106 41.45140 41.47651 41.48978 41.49838 41.51977 41.53501 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79141 -18.78878 -18.78564 -18.77828 -18.76415 -18.76318 -10.00399 -9.96878 -9.96799 -9.96293 -9.96204 -9.96153 -9.95235 -0.98501 -0.96724 -0.95737 -0.93824 -0.93132 -0.92835 -0.72279 -0.70091 -0.65886 -0.62049 -0.58282 -0.55615 -0.52676 -0.48013 -0.47754 -0.46782 -0.45784 -0.44749 -0.43541 -0.42866 -0.42199 -0.39825 -0.38645 -0.37836 -0.37231 -0.35445 -0.35345 -0.34102 -0.31871 -0.30118 -0.29606 -0.29269 -0.27706 -0.26371 -0.25114 -0.23053 -0.22690 -0.22545 -0.22037 -0.09230 -0.00431 0.01612 0.03840 0.06496 0.06806 0.08338 0.09045 0.10091 0.11139 0.11859 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85944 0.94659 0.92266 1.28844 1.17411 0.96261 0.51953 0.41818 0.22504 1.13238 0.85943 0.94746 0.91792 1.30583 1.12800 0.99647 0.51130 0.39515 0.23218 1.13236 0.85946 0.94556 0.92092 1.30365 1.14434 0.98876 0.50376 0.40047 0.24523 1.13236 0.85947 0.93995 0.90708 1.15550 1.15330 1.10876 0.35920 0.33708 0.35209 1.13234 0.85948 0.94378 0.91665 1.30113 1.05016 1.09190 0.51428 0.26728 0.37605 1.13258 0.85912 0.98036 0.86864 1.00802 1.08239 1.26368 0.37467 0.23012 0.41538 1.17447 0.81399 0.74471 0.56965 0.88730 0.91158 0.74422 0.01086 0.17492 0.11677 1.17447 0.81399 0.74351 0.57492 0.86117 0.86677 0.81318 0.03364 0.13632 0.09544 1.17443 0.81400 0.73943 0.58473 0.88055 0.88501 0.78581 0.02402 0.13356 0.12694 1.17441 0.81402 0.74442 0.57558 0.90572 0.89939 0.76439 0.17701 0.06658 0.03874 1.17442 0.81414 0.74348 0.62746 0.92968 0.86776 0.78856 0.15263 0.11300 0.09452 1.17468 0.81393 0.80335 0.45580 0.68549 0.85158 0.92360 0.15524 0.04526 0.15388 1.17437 0.81435 0.74979 0.65923 0.79964 0.85686 0.97230 0.10675 0.13645 0.21348 0.51058 0.21194 0.50945 0.18997 0.51423 0.25208 0.50532 0.24379 0.51079 0.28214 0.51272 0.26551 0.48751 0.17588 0.48678 0.19335 0.47342 0.16269 0.51062 0.30984 0.46965 0.16791 0.51205 0.27976 0.51320 0.24798 0.51226 0.27386 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 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.448992 -0.426124 -0.444504 -0.304772 -0.453043 -0.214966 -0.148455 -0.113409 -0.148500 -0.160262 -0.305644 -0.062813 -0.483236 0.277483 0.300582 0.233697 0.250882 0.207076 0.221765 0.336609 0.319868 0.363891 0.179533 0.362444 0.208192 0.238820 0.213880 0.00000 -1.27551547e+00 -3.05914363e-01 -1.23377441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2420 -0.7776 -3.1359 4.5771 -65.2914 -91.0972 -73.9671 9.9941 -0.7772 -5.1702 11.4938 -14.3120 2.8182 9.9941 -0.7772 -5.1702 -38.5682 -27.4396 -23.7451 -24.0395 -7.8214 -7.1841 -4.5933 -0.6024 11.0134 4.4074 -2264.7381 -806.9265 -451.4096 93.2214 -21.1940 6.5133 37.6037 -32.9571 10.6281 -579.0870 -475.6514 -192.6608 -7.4036 30.1414 -19.6582 0 -725.5587855 9.16E-9 3.567E-5 8.5453817,-10.640625,2.0952433,7.4303413,-0.5778199,-3.8439154 C01 [X(C7H14O6)] -1.2755155 -0.3059144 -1.2337744 @ -0.000001524 0.000005497 0.000007980 0.000043007 0.000059929 -0.000068897 0.000039752 -0.000033125 -0.000046163 -0.000027645 0.000003189 -0.000028248 0.000015052 -0.000038897 0.000006831 -0.000026244 0.000058419 -0.000010078 0.000008924 0.000023103 -0.000022933 -0.000034996 -0.000130569 0.000083801 0.000038308 0.000094268 0.000081190 -0.000042088 0.000103233 -0.000010428 -0.000033376 -0.000049258 -0.000020704 0.000050269 -0.000098939 0.000000549 0.000022470 0.000016062 0.000026979 0.000005208 0.000004752 0.000016768 -0.000015395 0.000016162 -0.000011581 -0.000000643 -0.000009265 -0.000024586 0.000003515 -0.000034064 0.000001597 0.000011846 0.000008591 0.000012856 0.000005488 0.000005048 0.000001584 0.000000651 0.000007936 -0.000011031 0.000001581 -0.000011122 -0.000008031 -0.000022243 -0.000005473 0.000023070 -0.000021168 0.000007946 -0.000013517 -0.000001063 -0.000022137 0.000022537 -0.000004942 0.000008588 -0.000003717 -0.000006888 0.000001431 -0.000002915 -0.000007856 0.000008697 -0.000002915 180.07129999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,8.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s6s10;s4;s7;s8;s9;s10;s11;s11;s1;s2;s3;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000151009 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,8.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s6s10;s4;s7;s8;s9;s10;s11;s11;s1;s2;s3;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21083.inp" -scrdir="/scratch/" chk=000151009-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151009 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 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000254 0.000071 0.028388 0.008116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.219259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.9635866277 158 368 158 52 52 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 27 27 27 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,8.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s6s10;s4;s7;s8;s9;s10;s11;s11;s1;s2;s3;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772595 0.000000 3.784714 3.756973 0.000000 3.727974 5.341246 2.697651 0.000000 3.936298 3.742507 4.184323 4.863866 0.000000 3.597384 4.308729 5.929319 5.867438 2.686380 0.000000 1.489132 2.486351 2.476037 2.992652 3.024433 3.755172 0.000000 2.469094 1.469134 2.931677 4.327818 2.454174 3.592899 1.543040 0.000000 2.500225 3.199340 1.464235 2.384430 4.223065 5.296802 1.551173 2.571988 0.000000 3.192521 2.496372 4.192588 5.174033 1.449702 2.423041 2.576245 1.562970 3.923897 0.000000 3.026902 4.589806 2.451464 1.470028 5.192153 5.963880 2.559684 3.936280 1.538216 5.090539 0.000000 2.989884 3.104441 5.257483 5.680332 2.442875 1.258909 3.086907 2.591124 4.617938 1.525941 5.533180 0.000000 4.829098 6.731859 4.048636 1.461537 6.116153 6.892127 4.352003 5.753301 3.735775 6.515977 2.447980 6.872245 0.000000 2.075056 3.408065 2.797546 2.615079 2.576862 3.401966 1.102602 2.178760 2.180425 2.643543 2.745515 3.086347 3.895558 0.000000 3.398167 2.060430 2.428619 4.387000 2.630400 4.437480 2.169880 1.101299 2.650277 2.167467 4.108897 3.508213 5.847142 2.666575 0.000000 2.744381 2.919467 2.057714 3.357469 4.923063 5.844088 2.182919 2.830513 1.108335 4.343031 2.186272 4.995714 4.587874 3.090462 2.920443 0.000000 4.088553 2.628400 4.816034 6.155661 2.110901 3.089310 3.500910 2.157190 4.702815 1.113247 6.004226 2.134295 7.536476 3.703949 2.478662 4.959577 0.000000 2.630566 4.734049 3.421903 2.130918 5.511471 5.761307 2.747476 4.230607 2.201639 5.270596 1.110227 5.404720 2.753939 2.949036 4.658732 2.634528 6.233343 0.000000 3.969970 5.246870 2.762363 2.124352 6.150316 7.049574 3.516104 4.748625 2.184243 6.029616 1.110470 6.556411 2.699981 3.802768 4.771812 2.461902 6.869963 1.816760 0.000000 0.993490 2.736662 3.896318 4.068568 4.744469 4.479420 2.034753 2.870750 2.511244 3.866045 3.031841 3.741352 5.126707 2.866430 3.703843 2.356314 4.621298 2.577321 3.769283 0.000000 2.317673 0.994587 4.350470 5.500778 4.074960 3.994845 2.597307 2.001703 3.489960 2.742825 4.675643 2.824874 6.804577 3.500045 2.874937 3.202332 3.011050 4.582510 5.396058 2.227771 0.000000 4.128555 4.505559 0.996318 2.129647 4.144116 5.970909 2.798237 3.451174 1.983777 4.465175 2.449402 5.491018 3.408005 2.726772 2.993005 2.848311 5.190297 3.470749 2.823815 4.402984 5.036084 0.000000 3.003903 2.904265 5.722059 6.251626 3.461780 2.070642 3.472358 2.938208 4.918201 2.268659 5.859878 1.112339 7.439786 3.753551 3.943063 5.070311 2.585291 5.610349 6.824802 3.530645 2.351605 6.100357 0.000000 4.092390 4.385442 4.898248 5.092846 1.000622 2.073035 3.447601 3.158657 4.766463 1.985824 5.530131 2.320115 6.204910 2.804192 3.533757 5.527509 2.707393 5.704088 6.560166 5.003340 4.524336 4.752757 3.430087 0.000000 5.512195 7.240675 4.274266 2.132267 6.964456 7.872879 5.011553 6.372740 4.087092 7.301621 2.732164 7.749926 1.110051 4.725843 6.362948 4.775394 8.272671 3.153025 2.510165 5.644070 7.365167 3.703810 8.257832 7.150942 0.000000 5.494527 7.317800 4.522554 2.061786 6.127332 7.034446 4.887778 6.185674 4.443664 6.757645 3.364509 7.153934 1.100856 4.227474 6.210983 5.400324 7.775159 3.730899 3.683159 5.929908 7.441029 3.707066 7.848888 6.142814 1.806464 0.000000 4.688611 6.940502 4.765261 2.128879 6.457391 6.791639 4.554960 6.054880 4.137127 6.746538 2.745853 6.858980 1.109157 4.112160 6.335443 4.911003 7.814269 2.586206 3.100046 4.975521 6.852854 4.245033 7.344656 6.420088 1.808166 1.803801 0.000000 C7H14O6 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,8.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s5s8;s4s9;s6s10;s4;s7;s8;s9;s10;s11;s11;s1;s2;s3;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1133664 0.4415522 0.4015896 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= 5671 NPrTT= 28756 LenC2= 5272 LenP2D= 17826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.75D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.306758036912 -725.387235321209 -0.080477284298 -725.495350226110 -0.108114904900 -724.896433273993 0.598916952116 -725.490565935949 -0.594132661956 -725.558420611367 -0.067854675418 -725.558740228950 -0.000319617582 -725.558881821537 -0.000141592588 -725.558888430941 -0.000006609403 -725.558769597408 0.000118833533 -725.558769625584 -0.000000028177 -725.558769790537 -0.000000164953 -725.558769848357 -0.000000057820 -725.558769875810 -0.000000027452 -725.558769876503 -0.000000000693 -725.558769876529 -0.000000000026 -725.558769876516 0.000000000013 -725.558769877 17 7.223424924332e+02 -3.489179734019e+03 1.148314885082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002005. IVT= 96604 IEndB= 96604 NGot= 2818572288 MDV= 2739580044 LenX= 2739580044 LenY= 2739554639 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 1.21D+02 3.84D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 5.63D+01 2.20D+00. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 1.13D-01 3.09D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 3.95D-05 5.68D-04. 49 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 2.39D-09 4.72D-06. 3 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 3.05D-13 4.95D-08. 1 vectors produced by pass 6 Test12= 6.56D-15 1.19D-09 XBig12= 2.35D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.775 1.014 98.168 3.958 1.936 88.565 132.263 -0.751 180.521 10.251 -0.003 155.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT913.300S Sat Sep 2 19:13:22 2017 -18.79142 -18.78877 -18.78564 -18.77829 -18.76414 -18.76318 -10.00399 -9.96878 -9.96798 -9.96293 -9.96204 -9.96153 -9.95235 -0.98501 -0.96724 -0.95738 -0.93825 -0.93132 -0.92835 -0.72278 -0.70091 -0.65885 -0.62049 -0.58282 -0.55615 -0.52676 -0.48013 -0.47754 -0.46782 -0.45784 -0.44749 -0.43541 -0.42866 -0.42199 -0.39824 -0.38645 -0.37836 -0.37231 -0.35445 -0.35345 -0.34101 -0.31871 -0.30118 -0.29606 -0.29269 -0.27706 -0.26372 -0.25114 -0.23053 -0.22690 -0.22545 -0.22037 -0.09230 -0.00431 0.01611 0.03841 0.06496 0.06806 0.08338 0.09045 0.10091 0.11139 0.11858 0.12221 0.13210 0.14293 0.14666 0.15120 0.15713 0.16452 0.17178 0.17795 0.19225 0.20172 0.21293 0.21736 0.23470 0.23881 0.24312 0.25588 0.28256 0.29758 0.30480 0.32686 0.33533 0.33787 0.35848 0.36518 0.37349 0.38238 0.39437 0.42458 0.44152 0.44487 0.45849 0.46842 0.48520 0.48850 0.50102 0.60864 0.61815 0.62804 0.65404 0.65662 0.66387 0.69870 0.71117 0.72821 0.73403 0.77029 0.80027 0.81497 0.83136 0.83907 0.85571 0.85825 0.88057 0.89600 0.90834 0.91420 0.94495 0.95559 0.98228 0.98971 1.02214 1.02454 1.04037 1.04348 1.07065 1.09191 1.10656 1.13195 1.13827 1.16625 1.19222 1.22117 1.23057 1.29264 1.40678 1.57483 1.64613 1.67429 1.69208 1.73345 1.76296 22.37517 22.47448 22.50085 22.54485 22.57152 22.61563 22.64106 41.45140 41.47651 41.48978 41.49838 41.51976 41.53501 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 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.448945 -0.426128 -0.444479 -0.304737 -0.453070 -0.214996 -0.148668 -0.113196 -0.148531 -0.160193 -0.305800 -0.062844 -0.483166 0.277567 0.300500 0.233708 0.250841 0.207131 0.221786 0.336604 0.319874 0.363890 0.179560 0.362440 0.208181 0.238810 0.213861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.112341 -0.106254 -0.080589 -0.304737 -0.090630 -0.214996 0.128900 0.187304 0.085177 0.090648 0.123117 0.116716 0.177686 0.00000 1.26645738e+00 -1.89836857e-01 -1.26602290e+00 1.01774914e+02 1.01374390e+00 9.81679382e+01 3.95756349e+00 1.93632063e+00 8.85649753e+01 -12.4206 -8.1471 -1.4256 0.0002 0.0007 0.0009 33.9081 45.1701 57.5065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7419 45.0090 57.4777 65.2249 99.8760 114.1740 136.6221 164.8754 178.8488 192.2601 218.0696 236.8005 264.1212 281.6243 301.9547 343.5698 383.3186 421.9944 455.8717 498.1525 512.8980 546.1180 578.2948 618.5324 674.0773 717.5600 794.8412 812.5766 865.5559 922.5318 930.6228 942.9299 979.3740 1009.1386 1040.8281 1060.6692 1079.0968 1081.9927 1096.5205 1119.5540 1145.7649 1172.4404 1196.5116 1207.4353 1233.7223 1255.4925 1257.9962 1281.2288 1324.1548 1337.5900 1346.3778 1362.7144 1363.8983 1370.8082 1383.2459 1396.3923 1438.2206 1460.3733 1460.6904 1479.0740 1605.1258 2940.3570 2942.8238 2950.9460 2964.7131 3008.6322 3013.5363 3022.0577 3077.1396 3092.1415 3111.7650 3403.6308 3486.8460 3497.7323 3516.7132 5.3088 4.7416 4.6067 4.5958 2.9914 3.9930 1.4496 3.7452 4.2414 3.9320 1.5638 3.0939 3.1935 4.1296 5.4972 3.5453 3.5499 3.8750 4.5739 1.1798 1.1289 1.6711 1.5337 3.4220 4.2711 3.4588 3.9810 2.9051 3.4305 2.9813 2.8607 2.9084 2.4293 3.6651 3.2786 2.8696 2.6781 2.5100 2.3478 1.3264 1.3887 1.1657 1.3025 1.3083 1.3272 1.4742 1.4889 1.2893 1.3209 1.3084 1.2276 1.1975 1.3286 1.2697 1.3635 1.3350 1.1332 1.0616 1.0645 1.0644 8.2720 1.0360 1.0810 1.0526 1.0882 1.1051 1.0867 1.1035 1.0862 1.0865 1.0986 1.0644 1.0648 1.0647 1.0660 0.0036 0.0057 0.0090 0.0115 0.0176 0.0307 0.0159 0.0600 0.0799 0.0856 0.0438 0.1022 0.1313 0.1930 0.2953 0.2466 0.3073 0.4066 0.5600 0.1725 0.1750 0.2937 0.3022 0.7713 1.1434 1.0493 1.4819 1.1302 1.5142 1.4949 1.4597 1.5236 1.3729 2.1991 2.0927 1.9021 1.8374 1.7313 1.6632 0.9795 1.0741 0.9441 1.0987 1.1238 1.1902 1.3691 1.3882 1.2469 1.3645 1.3792 1.3111 1.3102 1.4561 1.4057 1.5371 1.5338 1.3811 1.3340 1.3382 1.3720 12.5568 5.2774 5.5158 5.4003 5.6355 5.8940 5.8144 5.9379 6.0596 6.1204 6.2677 7.2650 7.6274 7.6744 7.7675 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