Gaussian 09 GINC-KIMIK2035 CBGUSER 000151434 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.0511219999999 0 1 AuxInfo=1/0/N:20,17,16,18,19,21,22,15,13,11,12,14,7,8,9,10,5,6,3,4,2,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1,16.1,18.1,21.4,22.4/rA:31P4P4OOOO1O1OOO1N2NN2N2NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1s2;s1;s1;;s2;s2;s2;;;;;;s11;s3s16;s11;s12s13s18;s13s16;s7s14s18;s12s14s15;s17;s17;s20;s12;s5;s15;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26760.inp" -scrdir="/scratch/" chk=000151434.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151434 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 31 31 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 2 3 5 7 8 9 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 20 3 4 5 6 4 8 9 10 17 27 21 30 31 16 18 19 22 26 19 20 21 22 22 28 29 17 20 23 24 19 21 25 1.6153 1.6167 1.6178 1.5012 1.616 1.6162 1.6163 1.5001 1.4231 0.9809 1.2272 0.9809 0.9809 1.3457 1.3483 1.3979 1.3777 1.0121 1.3501 1.3501 1.3836 1.3089 1.3725 1.0143 1.0141 1.4889 1.3776 1.0953 1.0947 1.3854 1.4798 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 4 4 4 8 8 9 1 1 1 2 2 16 19 19 22 19 21 22 22 28 11 11 17 3 3 3 16 16 23 11 11 19 12 12 13 13 13 16 7 7 14 12 12 14 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 8 9 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 8 9 10 9 10 10 17 2 27 30 31 18 22 26 26 20 22 28 29 29 17 20 20 16 23 24 23 24 24 19 21 21 13 18 18 16 25 25 14 18 18 14 15 15 104.6607 104.5441 114.5729 103.2464 114.1949 114.3549 103.1075 103.3478 114.6694 103.5311 115.2463 115.313 119.8118 131.0056 118.907 118.955 118.9545 115.4368 119.7663 118.0428 122.1909 116.8457 119.1183 121.1519 121.4595 117.3886 117.5957 121.8949 120.5094 109.4906 109.6572 109.459 110.729 109.8358 107.6403 123.6093 116.9792 119.4115 121.8488 118.1228 120.0284 122.1848 115.3806 122.4345 123.2959 118.0265 118.6775 124.9035 113.1245 121.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 8 9 10 4 9 10 4 8 10 1 1 1 18 18 16 16 22 22 26 26 19 19 26 26 20 20 19 19 22 22 21 21 28 28 29 29 11 11 11 20 20 20 11 11 17 17 11 11 21 21 11 11 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 4 4 4 8 8 8 9 9 9 17 17 17 16 16 18 18 19 19 19 19 22 22 22 22 19 19 20 20 21 21 22 22 22 22 22 22 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 17 17 17 2 2 2 27 27 27 1 1 1 30 30 30 31 31 31 16 23 24 17 20 19 21 13 18 13 18 14 15 14 15 12 18 16 25 7 18 12 15 12 14 12 14 3 23 24 3 23 24 13 25 13 25 12 13 12 13 7 14 7 14 54.1607 -54.0532 179.9954 66.0695 175.2324 -60.0014 -80.1881 170.5618 45.8998 173.9267 66.3399 -59.998 174.2326 -78.3194 48.5284 -174.657 78.0757 -48.73 -179.9963 58.3269 -59.5449 179.9838 0.017 -0.0013 179.9757 -179.9963 0.0151 0.0025 -179.9861 0.0019 179.9907 -179.9968 -0.0079 -179.9593 0.0291 -0.0142 179.8891 179.9313 0.0272 -0.0237 179.9884 -179.9741 0.0151 -0.0359 179.9533 90.0345 -148.9357 -30.187 -89.9982 31.0316 149.7802 -0.0097 -179.9061 -179.9756 0.128 179.9663 -0.0225 -0.0102 -179.999 0.1022 -179.9887 -179.9198 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9950 LenP2D= 30508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.46D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00136 0.00172 0.00268 0.00473 0.00919 0.01361 0.01765 0.01815 0.01856 0.01997 0.02050 0.02095 0.02171 0.02361 0.02395 0.02454 0.02488 0.02686 0.03001 0.03067 0.06546 0.07405 0.07650 0.10304 0.11377 0.12137 0.13086 0.13200 0.13693 0.14292 0.14662 0.15422 0.15663 0.15992 0.16002 0.16022 0.16060 0.16438 0.17224 0.18646 0.20854 0.21669 0.21900 0.23330 0.23590 0.24017 0.24883 0.24932 0.25013 0.25069 0.25176 0.25506 0.25888 0.31157 0.33016 0.34150 0.34270 0.34865 0.34998 0.35870 0.41549 0.42435 0.43911 0.45261 0.45314 0.45433 0.45656 0.45913 0.47607 0.47680 0.48212 0.49046 0.49422 0.50541 0.51150 0.51227 0.51382 0.51736 0.52388 0.53650 0.55492 0.56351 0.63018 0.71539 0.76234 0.92867 RFO step: Lambda=-3.53780547D-07. 1 2 3 0.00138566 0.00000213 0.00000000 0.00000198 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.21028 3.31217 3.26038 2.97039 3.23085 3.23368 3.21271 2.99450 2.85872 1.87216 2.37549 1.87417 1.87117 2.57741 2.57664 2.63192 2.65248 1.93547 2.58038 2.56729 2.68314 2.50800 2.60145 1.92362 1.92115 2.84865 2.69460 2.08719 2.07745 2.70248 2.86260 2.06774 1.84552 1.76024 2.02478 1.69197 2.03331 2.05957 1.77725 1.73071 2.01536 1.78130 2.02687 2.08261 2.12683 2.34368 2.01250 1.99689 2.03457 2.05480 2.08426 2.04130 2.15761 2.02056 2.12432 2.02754 2.16172 2.09367 2.03955 2.12156 2.12207 1.89307 1.91175 1.84346 1.96424 1.92114 1.92596 2.08759 2.10727 2.08832 2.04592 2.08263 2.15463 2.12698 2.04950 2.10668 2.12692 2.13837 2.01789 2.16831 2.03406 2.08081 0.91881 -0.83492 -3.08155 0.83182 2.63615 -1.44610 3.03913 1.16195 -1.02006 2.64566 0.82215 -1.42549 1.65796 -2.84172 -0.54657 -2.92322 1.53980 -0.72106 2.03768 -0.11230 -2.18643 -3.13799 0.00119 0.01634 -3.12278 3.13955 -0.00476 0.00350 -3.14081 0.01991 -3.12415 -3.12761 0.01151 -3.13213 0.01231 0.00604 3.13982 3.11541 -0.02508 -0.00334 3.14078 -3.13961 -0.00036 0.02597 -3.11796 1.99800 -2.16718 -0.01098 -1.14118 0.97682 3.13302 -0.01327 3.13639 3.12580 -0.00773 3.12010 -0.02440 -0.02393 3.11476 0.03698 -3.10572 -3.10215 0.03834 -0.00006 0.00021 -0.00008 -0.00006 -0.00005 0.00019 0.00010 -0.00004 -0.00017 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00004 -0.00004 0.00007 -0.00006 -0.00002 0.00007 0.00005 -0.00001 -0.00003 0.00006 -0.00013 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00016 0.00065 -0.00006 0.00001 0.00006 0.00001 0.00016 0.00007 0.00018 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00029 0.00022 0.00012 -0.00006 0.00011 -0.00014 -0.00010 -0.00012 0.00021 0.00022 -0.00021 0.00000 0.00015 -0.00121 0.00000 -0.00020 -0.00017 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00006 0.00007 -0.00008 -0.00017 0.00009 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00069 0.00061 0.00018 0.00034 0.00018 0.00018 0.00045 0.00043 0.00128 0.00110 0.00107 0.00319 0.00309 0.00312 0.00155 0.00164 0.00173 -0.00060 -0.00071 -0.00057 0.00006 0.00007 0.00002 0.00000 0.00010 -0.00002 0.00039 0.00028 -0.00004 0.00002 -0.00036 -0.00029 -0.00016 -0.00004 0.00013 -0.00016 0.00002 0.00009 0.00000 -0.00006 -0.00006 0.00000 -0.00077 -0.00071 0.00011 0.00012 0.00023 0.00010 0.00011 0.00022 -0.00015 0.00015 -0.00014 0.00016 0.00009 -0.00004 0.00011 -0.00002 -0.00005 -0.00012 -0.00008 -0.00014 -0.00012 0.00046 -0.00015 -0.00008 -0.00013 0.00032 0.00020 -0.00003 -0.00030 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00022 -0.00010 -0.00003 -0.00018 -0.00025 0.00034 -0.00014 -0.00014 0.00032 0.00017 -0.00014 -0.00010 0.00022 -0.00050 0.00020 -0.00032 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00005 0.00007 0.00000 0.00001 -0.00011 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00024 0.00041 0.00007 -0.00105 -0.00117 -0.00101 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0.00009 0.00012 -0.00001 -0.00017 0.00010 -0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00086 0.00110 0.00068 -0.00087 -0.00083 -0.00083 -0.00236 -0.00226 -0.00201 0.00103 0.00074 0.00074 0.00487 0.00464 0.00459 0.00161 0.00184 0.00203 -0.00085 -0.00105 -0.00093 -0.00004 -0.00004 -0.00006 -0.00019 0.00010 0.00040 0.00029 0.00059 -0.00024 -0.00035 -0.00044 -0.00055 0.00042 0.00011 -0.00022 0.00035 0.00039 0.00041 -0.00019 -0.00008 -0.00008 -0.00019 -0.00098 -0.00109 -0.00026 -0.00013 -0.00010 -0.00026 -0.00013 -0.00010 0.00019 -0.00039 0.00019 -0.00039 -0.00029 0.00003 -0.00016 0.00015 -0.00008 -0.00011 -0.00021 -0.00024 3.21000 3.31328 3.26017 2.97032 3.23078 3.23402 3.21307 2.99454 2.85859 1.87215 2.37548 1.87421 1.87120 2.57740 2.57666 2.63190 2.65250 1.93547 2.58041 2.56726 2.68316 2.50800 2.60145 1.92363 1.92114 2.84867 2.69464 2.08719 2.07745 2.70246 2.86259 2.06773 1.84545 1.76036 2.02487 1.69173 2.03317 2.05978 1.77702 1.73045 2.01588 1.78169 2.02652 2.08251 2.12719 2.34196 2.01269 1.99638 2.03439 2.05481 2.08425 2.04130 2.15762 2.02057 2.12433 2.02753 2.16175 2.09368 2.03948 2.12154 2.12216 1.89319 1.91174 1.84329 1.96434 1.92111 1.92594 2.08760 2.10726 2.08833 2.04591 2.08265 2.15463 2.12699 2.04949 2.10669 2.12691 2.13840 2.01788 2.16831 2.03406 2.08082 0.91967 -0.83382 -3.08087 0.83095 2.63531 -1.44693 3.03677 1.15969 -1.02207 2.64669 0.82289 -1.42474 1.66283 -2.83708 -0.54198 -2.92161 1.54164 -0.71904 2.03682 -0.11335 -2.18736 -3.13803 0.00115 0.01628 -3.12298 3.13966 -0.00436 0.00380 -3.14023 0.01967 -3.12450 -3.12805 0.01096 -3.13171 0.01242 0.00583 3.14016 3.11580 -0.02467 -0.00354 3.14070 -3.13969 -0.00054 0.02499 -3.11905 1.99774 -2.16731 -0.01108 -1.14144 0.97670 3.13292 -0.01308 3.13600 3.12599 -0.00812 3.11981 -0.02437 -0.02409 3.11491 0.03689 -3.10583 -3.10236 0.03810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000037 0.009540 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.662052e-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 1 1 1 1 2 2 2 2 3 5 7 8 9 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 20 3 4 5 6 4 8 9 10 17 27 21 30 31 16 18 19 22 26 19 20 21 22 22 28 29 17 20 23 24 19 21 25 1.6988 1.7527 1.7253 1.5719 1.7097 1.7112 1.7001 1.5846 1.5128 0.9907 1.2571 0.9918 0.9902 1.3639 1.3635 1.3927 1.4036 1.0242 1.3655 1.3586 1.4199 1.3272 1.3766 1.0179 1.0166 1.5074 1.4259 1.1045 1.0993 1.4301 1.5148 1.0942 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 4 4 4 8 8 9 1 1 1 2 2 16 19 19 22 19 21 22 22 28 11 11 17 3 3 3 16 16 23 11 11 19 12 12 13 13 13 16 7 7 14 12 12 14 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 8 9 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 8 9 10 9 10 10 17 2 27 30 31 18 22 26 26 20 22 28 29 29 17 20 20 16 23 24 23 24 24 19 21 21 13 18 18 16 25 25 14 18 18 14 15 15 105.7405 100.8542 116.0114 96.9426 116.5 118.0048 101.829 99.1623 115.4714 102.0611 116.1309 119.3248 121.8581 134.2828 115.3075 114.4135 116.5726 117.7314 119.4192 116.958 123.6221 115.7697 121.7143 116.1696 123.8575 119.9587 116.8576 121.5565 121.5858 108.4651 109.5351 105.6226 112.5424 110.0735 110.3491 119.6103 120.7377 119.6519 117.2228 119.3257 123.4513 121.8667 117.4277 120.7041 121.8635 122.5198 115.6167 124.2352 116.5428 119.2218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 5 6 3 5 6 3 4 6 8 9 10 4 9 10 4 8 10 1 1 1 18 18 16 16 22 22 26 26 19 19 26 26 20 20 19 19 22 22 21 21 28 28 29 29 11 11 11 20 20 20 11 11 17 17 11 11 21 21 11 11 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 4 4 4 8 8 8 9 9 9 17 17 17 16 16 18 18 19 19 19 19 22 22 22 22 19 19 20 20 21 21 22 22 22 22 22 22 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 17 17 17 2 2 2 27 27 27 1 1 1 30 30 30 31 31 31 16 23 24 17 20 19 21 13 18 13 18 14 15 14 15 12 18 16 25 7 18 12 15 12 14 12 14 3 23 24 3 23 24 13 25 13 25 12 13 12 13 7 14 7 52.6441 -47.8372 -176.5598 47.6599 151.0401 -82.8557 174.1293 66.575 -58.4451 151.585 47.1058 -81.6743 94.9941 -162.8185 -31.3161 -167.4884 88.2239 -41.3138 116.7503 -6.4343 -125.2732 -179.7937 0.0682 0.9364 -178.9223 179.8831 -0.2729 0.2007 -179.9554 1.1409 -179.0005 -179.1991 0.6596 -179.4578 0.7053 0.3463 179.8984 178.5001 -1.4372 -0.1915 179.9534 -179.8865 -0.0204 1.4882 -178.6457 114.4772 -124.1704 -0.6292 -65.3846 55.9677 179.509 -0.7604 179.702 179.0949 -0.4427 178.7685 -1.3978 -1.3713 178.4624 2.1185 -177.9447 -177.7401 -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|-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 0 344.0511219999999 AuxInfo=1/0/N:20,17,16,18,19,21,22,15,13,11,12,14,7,8,9,10,5,6,3,4,2,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1,16.1,18.1,21.4,22.4/rA:31P4P4OOOO1O1OOO1N2NN2N2NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1s2;s1;s1;;s2;s2;s2;;;;;;s11;s3s16;s11;s12s13s18;s13s16;s7s14s18;s12s14s15;s17;s17;s20;s12;s5;s15;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941728 0.000000 1.615307 3.450475 0.000000 1.616704 1.616030 2.558289 0.000000 1.617800 4.133211 2.557145 2.535673 0.000000 1.501214 3.540010 2.622913 2.618543 2.621836 0.000000 6.767675 6.011753 5.452919 6.575985 7.796472 7.545400 0.000000 4.128847 1.616194 4.784241 2.531451 4.921322 4.827758 6.908402 0.000000 3.423999 1.616270 4.244943 2.535720 4.747879 3.308765 7.030718 2.539052 0.000000 3.548658 1.500146 3.349873 2.624059 4.850114 4.228957 4.552989 2.632621 2.633656 0.000000 4.639584 4.893593 3.149152 4.811082 5.400681 5.622661 2.670731 5.974931 6.060378 3.808171 0.000000 7.814285 8.500875 6.199934 8.338568 8.348560 8.585595 3.997911 9.619834 9.519794 7.340126 3.652033 0.000000 5.962030 7.258212 4.405233 6.701990 6.218065 6.832845 4.691846 8.396765 8.306946 6.420702 2.807746 2.401830 0.000000 8.168089 8.019565 6.643730 8.314297 9.020797 8.908363 2.298804 9.023164 9.007224 6.627624 3.664251 2.382145 4.174122 0.000000 9.835724 10.130101 8.234886 10.224012 10.513914 10.528873 4.640061 11.197403 11.091103 8.806791 5.449292 2.294931 4.696272 2.345019 0.000000 3.909356 4.910729 2.378233 4.384420 4.381592 4.990895 4.014185 6.015159 6.065305 4.180711 1.345724 4.089329 2.387868 4.740896 6.189200 0.000000 2.630637 3.847601 1.423137 3.028738 3.025669 3.930106 4.935880 4.884853 5.039451 3.526001 2.425691 5.578147 3.744307 6.068491 7.655443 1.488873 0.000000 5.871765 6.168218 4.311198 6.144381 6.596292 6.750039 2.324297 7.251822 7.262521 4.978462 1.348337 2.387266 2.369435 2.463530 4.102261 2.277649 3.643192 0.000000 6.456188 7.242782 4.847033 6.983905 6.966778 7.300772 3.568529 8.367797 8.301947 6.175601 2.409401 1.397885 1.350142 2.824060 3.597818 2.693892 4.182659 1.385379 0.000000 4.706409 6.180757 3.209396 5.467415 4.883248 5.682720 4.837729 7.297068 7.253470 5.529764 2.380675 3.605326 1.350144 4.942285 5.877694 1.377558 2.489361 2.653142 2.300470 0.000000 6.897780 6.650597 5.422010 6.956541 7.791204 7.694007 1.227206 7.650086 7.688063 5.272253 2.412070 2.771546 3.716584 1.383571 3.601233 3.628918 4.837328 1.479773 2.474364 4.132879 0.000000 8.511074 8.774393 6.918452 8.858512 9.213755 9.248885 3.458904 9.842694 9.768241 7.469136 4.079959 1.377661 3.646443 1.308865 1.372453 4.872214 6.321242 2.734982 2.400879 4.699401 2.321600 0.000000 2.870939 4.495999 2.067299 3.377576 2.633470 4.244770 5.862473 5.339489 5.685840 4.424584 3.288536 6.059060 3.976078 6.825904 8.232041 2.137954 1.095304 4.377047 4.676139 2.647584 5.666834 6.942299 0.000000 2.876781 3.190899 2.064394 2.644519 3.388924 4.246758 4.690640 4.025022 4.599772 2.825936 2.555087 6.031969 4.475317 6.151798 7.955761 2.126330 1.094717 3.874070 4.676626 3.336640 4.834274 6.594475 1.767716 0.000000 4.627836 6.531927 3.336883 5.572419 4.484671 5.584769 5.904891 7.615274 7.549925 6.105960 3.370618 4.459388 2.062080 5.991537 6.754194 2.161957 2.739571 3.736725 3.263014 1.083875 5.216349 5.653174 2.498667 3.714183 0.000000 8.370662 9.302596 6.765323 9.018093 8.781114 9.116229 5.010039 10.441268 10.304810 8.208656 4.472597 1.012139 2.598565 3.291090 2.489147 4.688815 6.160116 3.295177 2.075775 3.933510 3.783553 2.099541 6.514244 6.719063 4.605591 0.000000 2.261309 5.025374 2.993713 3.455882 0.980871 2.884940 8.350078 5.881051 5.507111 5.682592 5.855124 8.491311 6.258628 9.384048 10.707543 4.720865 3.538226 6.948762 7.145157 4.967197 8.225871 9.455113 3.033144 4.112635 4.392659 8.823928 0.000000 10.527187 10.596753 8.948125 10.823092 11.286710 11.196571 4.838182 11.623689 11.530495 9.212518 6.081452 3.240854 5.635013 2.601517 1.014302 6.950238 8.385384 4.759826 4.463017 6.762322 3.975849 2.086314 9.021526 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2.433566 9.103312 8.108506 6.914189 1.363501 2.436380 2.462223 2.484046 4.158493 2.334544 3.700066 0.000000 6.098701 8.088342 4.899038 7.168423 5.568732 7.045907 3.701320 9.542065 8.678314 7.643786 2.414791 1.392750 1.365481 2.836861 3.644415 2.705083 4.212468 1.430093 0.000000 3.963904 6.148711 3.090968 5.016830 3.270720 5.053051 5.077193 7.485356 6.830981 5.977196 2.434974 3.575721 1.358550 4.998451 5.919006 1.425922 2.560730 2.744632 2.307207 0.000000 7.383497 8.669223 5.825344 8.213821 7.301944 8.358817 1.257054 10.255812 9.156931 7.864418 2.503031 2.863636 3.824587 1.419856 3.652820 3.739255 4.949421 1.514821 2.546242 4.257813 0.000000 8.430239 10.287141 7.108848 9.501319 7.978468 9.285561 3.543870 11.799255 10.805860 9.681755 4.146037 1.403630 3.642158 1.327175 1.376629 4.928324 6.396515 2.782740 2.414623 4.721788 2.399704 0.000000 2.811046 3.539679 2.150762 2.827649 2.733485 4.352121 5.932517 4.858675 4.618950 3.181296 3.225358 6.125370 4.178447 6.845067 8.322438 2.183774 1.104492 4.391902 4.752594 2.880860 5.674337 7.001405 0.000000 3.505255 3.819649 2.095884 3.684206 4.090929 4.764567 4.818994 5.437909 4.458174 3.112583 2.507747 6.065011 4.582723 6.197508 8.024615 2.149071 1.099339 3.869746 4.703384 3.460555 4.861872 6.650787 1.809118 0.000000 3.411438 5.838578 3.030560 4.491943 2.369424 4.479730 6.152645 7.019258 6.559214 5.905578 3.421127 4.451015 2.100572 6.061227 6.815612 2.196329 2.795360 3.838701 3.298016 1.094199 5.351968 5.691448 2.829634 3.853369 0.000000 7.664538 9.950149 6.685879 8.859744 6.882222 8.452604 5.144444 11.324337 10.532035 9.608366 4.479628 1.024206 2.499928 3.344687 2.613519 4.662080 6.149351 3.347416 2.069320 3.849039 3.887789 2.147374 6.582043 6.738960 4.536765 0.000000 2.327997 4.547738 3.557135 2.857121 0.990706 3.124311 8.826183 5.106445 5.272441 5.345516 5.937815 7.558960 5.205614 9.098542 9.922138 4.576712 4.021529 6.736643 6.398569 4.112817 8.232712 8.801320 3.521483 4.987938 3.115985 7.564997 0.000000 10.443945 12.271864 9.096345 11.531389 10.001662 11.238403 4.721468 13.803306 12.750340 11.603437 6.066472 3.274450 5.617075 2.485560 1.017938 6.947829 8.395227 4.719415 4.448404 6.752843 3.904044 2.041410 9.012991 8.568647 7.697172 3.622997 10.809286 0.000000 9.930945 12.076273 8.789153 11.118798 9.273570 10.671007 5.601992 13.526579 12.596743 11.583427 6.121156 2.603119 4.841969 3.274514 1.016626 6.688381 8.193529 4.778969 3.990269 6.139397 4.509569 2.118504 8.717845 8.588307 6.927724 2.436839 9.987282 1.761618 0.000000 4.910986 2.305357 5.650246 3.160318 5.434519 5.738932 10.379179 0.991768 3.546955 2.931063 8.001835 11.085697 9.020271 11.696421 13.285230 7.096413 5.676848 9.281515 9.715862 7.684256 10.419106 11.955921 4.967709 5.689749 7.223144 11.482628 5.372704 13.950508 13.677158 0.000000 4.339875 2.318801 4.532625 3.519267 5.871461 4.510394 9.243281 3.121809 0.990179 3.062068 7.221429 10.598404 8.815574 10.808934 12.611089 6.619145 5.192505 8.543738 9.237650 7.526563 9.472982 11.262552 5.270083 4.839901 7.353295 11.150087 6.243372 13.158772 13.122537 3.953638 0.000000 0.5888059 0.0912059 0.0836342 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= 238 238 238 238 238 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9590 LenP2D= 29395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.01D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 236 236 236 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1827.70081396213 -1826.53620099653 1.164612965591 -1827.92653906159 -1.390338065053 -1826.44720382649 1.479335235092 -1828.42747297570 -1.980269149206 -1828.53143914210 -0.103966166404 -1828.60283991908 -0.071400776971 -1828.60771525258 -0.004875333506 -1828.60853265577 -0.000817403189 -1828.60862735954 -0.000094703767 -1828.60863684315 -0.000009483611 -1828.60853981580 0.000097027347 -1828.60853689468 0.000002921126 -1828.60854077880 -0.000003884126 -1828.60854072754 0.000000051260 -1828.60854082177 -0.000000094229 -1828.60854082902 -0.000000007253 -1828.60854082939 -0.000000000370 -1828.60854082942 -0.000000000023 -1828.60854082948 -0.000000000065 -1828.60854083 20 1.824203523491e+03 -8.724697192551e+03 2.865571255755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11795165e+00 -1.74938744e+00 6.32544359e-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 15 15 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006169974 -0.015361818 -0.016589811 -0.011265159 0.013027220 0.002857251 0.038663112 0.000866316 -0.025344195 -0.023610603 -0.001791522 0.040825183 -0.011200954 -0.033888667 0.044997019 -0.027682410 -0.004642829 -0.073143483 -0.019328811 0.048214304 0.001550178 -0.031346331 0.009939791 0.045086401 -0.034978585 -0.001115300 -0.042458940 0.081195784 0.027372649 -0.006597335 -0.000463373 0.004164521 0.000794540 -0.020366516 -0.020990070 0.004577073 0.019080044 -0.017993157 -0.002354893 0.017573846 0.010045697 -0.003492183 0.009824396 0.001008378 -0.001579936 -0.025374803 0.012248394 0.001809591 0.012329340 0.005299384 0.030702059 -0.004769675 0.023789037 -0.000530324 0.005643339 -0.016612733 -0.000901459 0.019111996 -0.025261700 -0.002403130 -0.002626127 -0.008082244 0.001165869 0.019635267 0.002020979 -0.003552058 -0.001141197 -0.007700980 0.004336564 0.001418534 0.007375247 0.003206467 -0.004451262 -0.006007478 0.001151881 0.003183176 -0.009296654 -0.000233897 -0.003367734 -0.001895942 -0.002099219 -0.004385124 0.005081162 0.000457178 0.002176512 -0.002263154 -0.000327844 0.001875853 0.001996724 0.003515893 0.000817441 0.000454446 -0.005424438 0.081195784 0.020139483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1828.69067501020 -1828.69080899548 -0.000133985282 -1828.69080092654 0.000008068936 -1828.69081100900 -0.000010082455 -1828.69075948406 0.000051524933 -1828.69075695730 0.000002526767 -1828.69076005302 -0.000003095723 -1828.69075998726 0.000000065756 -1828.69076008661 -0.000000099344 -1828.69076008814 -0.000000001536 -1828.69076008819 -0.000000000050 -1828.69076008825 -0.000000000062 -1828.69076008829 -0.000000000033 -1828.69076009 13 1.821742954421e+03 -8.541385810664e+03 2.775424374247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -76.567311 -76.558195 -18.833710 -18.831601 -18.830940 -18.830017 -18.827051 -18.785212 -18.781668 -18.734253 -14.085096 -14.054207 -14.045098 -14.037952 -13.998522 -10.053033 -10.021306 -10.003513 -9.982389 -9.975041 -9.974208 -9.971867 -6.534797 -6.525762 -4.751321 -4.751086 -4.750671 -4.742506 -4.742005 -4.741507 -1.031778 -1.010628 -0.975752 -0.974383 -0.965080 -0.956687 -0.938277 -0.929359 -0.919544 -0.913582 -0.877950 -0.853656 -0.827452 -0.749741 -0.689831 -0.657301 -0.649671 -0.626274 -0.609202 -0.589801 -0.564753 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V -76.56731 -76.55820 -18.83371 -18.83160 -18.83094 -18.83002 -18.82705 -18.78521 -18.78167 -18.73425 -14.08510 -14.05421 -14.04510 -14.03795 -13.99852 -10.05303 -10.02131 -10.00351 -9.98239 -9.97504 -9.97421 -9.97187 -6.53480 -6.52576 -4.75132 -4.75109 -4.75067 -4.74251 -4.74200 -4.74151 -1.03178 -1.01063 -0.97575 -0.97438 -0.96508 -0.95669 -0.93828 -0.92936 -0.91954 -0.91358 -0.87795 -0.85366 -0.82745 -0.74974 -0.68983 -0.65730 -0.64967 -0.62627 -0.60920 -0.58980 -0.56475 -0.54476 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6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74227 1.22729 0.95418 1.02751 1.05180 0.19681 1.82827 1.82888 1.83038 0.16583 0.16587 0.16490 0.53754 0.54189 0.56776 0.26065 0.28396 0.15863 0.74224 1.22735 0.95319 1.02888 1.05646 0.16512 1.82941 1.82930 1.82957 0.16552 0.16574 0.16555 0.55283 0.54683 0.55267 0.24121 0.26848 0.25595 1.13248 0.85929 0.94265 0.96474 1.09226 1.17973 1.11583 0.38805 0.44558 0.38706 1.13241 0.85946 0.92493 0.97712 1.18074 1.06857 1.16818 0.49806 0.46062 0.52173 1.13236 0.85953 0.93628 0.95208 1.14632 1.07862 1.21440 0.49353 0.36684 0.50978 1.13278 0.85893 0.97872 0.99753 1.15325 1.16907 0.97595 0.45317 0.47066 0.34380 1.13256 0.85911 0.98049 0.85977 1.32730 1.05294 0.98143 0.42979 0.21229 0.35138 1.13240 0.85945 0.94453 0.94780 1.08579 1.30181 1.04402 0.45799 0.56010 0.30301 1.13236 0.85949 0.94131 0.94912 1.28426 1.10036 1.05701 0.53859 0.36703 0.42016 1.13276 0.85900 0.97091 1.00331 1.10189 1.07435 1.12743 0.43355 0.41824 0.45601 1.15983 0.83016 0.89819 0.76893 0.94371 1.16881 0.78754 -0.11499 0.24162 0.24923 1.15909 0.83116 0.82590 0.72609 0.97521 0.99067 1.17584 0.10177 0.17176 0.45521 1.15976 0.83030 0.88705 0.76084 0.94411 1.13743 0.84279 -0.09533 0.26410 0.28571 1.15966 0.83044 0.87960 0.71257 1.05706 0.97263 0.93182 0.18120 -0.00818 0.31815 1.15905 0.83138 0.82024 0.72957 0.96056 0.99425 1.20437 0.20159 0.18152 0.52968 1.17438 0.81410 0.77074 0.35100 0.89795 0.88955 0.78865 -0.19681 0.02461 0.22977 1.17443 0.81400 0.74738 0.72084 0.84654 0.97423 0.76500 0.07751 0.22556 0.08921 1.17434 0.81403 0.76459 0.42419 0.88942 0.89986 0.80252 0.09484 0.08256 0.22093 1.17434 0.81407 0.77497 0.25017 0.84083 0.92837 0.80228 -0.12405 0.16773 0.19058 1.17443 0.81405 0.77236 0.53382 0.89754 0.95189 0.73000 0.12919 0.18574 0.19415 1.17450 0.81401 0.78915 0.28209 0.86613 0.88008 0.75301 0.18455 0.06899 0.18204 1.17443 0.81443 0.78410 0.16886 0.84144 0.89257 0.79805 0.06021 0.13855 0.17141 0.50893 0.24233 0.50601 0.20390 0.50829 0.18694 0.48429 0.18772 0.46384 0.12447 0.48148 0.15611 0.49166 0.18873 0.46652 0.12962 0.46376 0.12389 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 P P O O O O O O O O N N N N N C C C C C C C H H H H H H H H H 1.465574 1.423692 -0.507662 -0.791830 -0.689729 -0.533868 -0.187063 -0.636885 -0.649685 -0.577451 0.066963 -0.412701 -0.016754 -0.034956 -0.612207 0.256057 -0.434704 -0.167270 0.180699 -0.383165 0.005464 0.155971 0.248738 0.290098 0.304768 0.327990 0.411689 0.362408 0.319616 0.403856 0.412348 0.00000 5.12217328e-01 -2.81572802e+00 1.40890428e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3019 -7.1569 3.5811 8.1080 -94.3119 -144.9129 -144.5362 -43.4669 -21.4957 -8.9388 33.6084 -16.9926 -16.6158 -43.4669 -21.4957 -8.9388 419.8787 -81.2577 52.4733 -30.2641 -113.2710 67.5812 38.1721 10.8841 -7.0800 48.7364 -10143.0219 -1616.2858 -613.2607 -1306.4592 -560.9833 -25.9274 -233.9321 -33.5593 -178.8279 -2140.2752 -2133.1685 -399.1499 -158.4587 90.7051 5.1923 0 -1828.6907601 5.27E-9 6.973E-5 24.9870306,-12.6335731,-12.3534575,-32.3165765,-15.9815178,-6.6457594 C01 [X(C7H9N5O8P2)] 0.5122173 -2.815728 1.4089043 @ 0.000226824 -0.000095456 -0.000201924 0.000313608 0.000030875 0.000013426 0.000067215 -0.000041720 0.000155716 -0.000250277 0.000030426 0.000180525 -0.000053622 0.000069342 -0.000042699 -0.000005081 0.000066740 0.000047905 0.000007890 -0.000016416 -0.000012597 -0.000177700 -0.000076152 0.000066042 -0.000009485 0.000027629 -0.000100464 -0.000052796 0.000001805 -0.000028118 0.000006288 0.000004735 0.000001602 -0.000011684 -0.000010309 -0.000010517 -0.000013855 -0.000012572 0.000012467 0.000017725 -0.000014080 0.000024974 -0.000001891 -0.000015926 -0.000007059 0.000010948 -0.000003910 0.000011082 -0.000128961 -0.000018740 -0.000160132 -0.000005358 -0.000009365 0.000000928 0.000020767 0.000012442 0.000016190 0.000013204 0.000002023 -0.000033196 -0.000025482 0.000022133 0.000007956 0.000007300 0.000009462 -0.000004480 -0.000000975 -0.000001654 0.000000928 0.000015025 0.000013607 0.000007378 -0.000000534 0.000000586 0.000015012 -0.000004623 -0.000002031 -0.000012782 0.000013658 0.000006586 0.000020389 -0.000001840 0.000002244 -0.000002430 0.000001518 -0.000001232 0.000019614 0.000017872 0.000013549 0.000016677 0.000004320 0.000005379 -0.000002414 344.0511219999999 AuxInfo=1/0/N:20,17,16,18,19,21,22,15,13,11,12,14,7,8,9,10,5,6,3,4,2,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1,16.1,18.1,21.4,22.4/rA:31P4P4OOOO1O1OOO1N2NN2N2NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1s2;s1;s1;;s2;s2;s2;;;;;;s11;s3s16;s11;s12s13s18;s13s16;s7s14s18;s12s14s15;s17;s17;s20;s12;s5;s15;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000151434 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C7H9N5O8P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.0511219999999 0 1 AuxInfo=1/0/N:20,17,16,18,19,21,22,15,13,11,12,14,7,8,9,10,5,6,3,4,2,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1,16.1,18.1,21.4,22.4/rA:31P4P4OOOO1O1OOO1N2NN2N2NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1s2;s1;s1;;s2;s2;s2;;;;;;s11;s3s16;s11;s12s13s18;s13s16;s7s14s18;s12s14s15;s17;s17;s20;s12;s5;s15;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28460.inp" -scrdir="/scratch/" chk=000151434-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 000151434 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 31 31 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000302 0.000073 0.104237 0.030916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.189299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.5276840024 254 588 254 90 90 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 31 31 31 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 0 344.0511219999999 AuxInfo=1/0/N:20,17,16,18,19,21,22,15,13,11,12,14,7,8,9,10,5,6,3,4,2,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1,16.1,18.1,21.4,22.4/rA:31P4P4OOOO1O1OOO1N2NN2N2NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1s2;s1;s1;;s2;s2;s2;;;;;;s11;s3s16;s11;s12s13s18;s13s16;s7s14s18;s12s14s15;s17;s17;s20;s12;s5;s15;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.190545 0.000000 1.698807 3.617369 0.000000 1.752725 1.709693 2.751997 0.000000 1.725316 4.248942 2.639418 2.603808 0.000000 1.571862 4.044142 2.774673 2.828672 2.827409 0.000000 7.741690 8.613701 6.098319 8.405441 7.870583 8.732485 0.000000 4.343099 1.711192 5.157979 2.655311 5.125473 4.990791 10.222011 0.000000 3.433831 1.700093 3.860818 2.595963 4.941005 3.647620 9.053325 2.652220 0.000000 4.021060 1.584620 3.815996 2.786453 4.871079 5.151121 7.658991 2.797801 2.835518 0.000000 4.968493 6.234205 3.429373 5.712030 4.982151 6.086203 2.889964 7.804836 6.803774 5.567206 0.000000 7.398472 9.479531 6.241727 8.527730 6.786268 8.253480 4.120364 10.923742 10.045257 9.024256 3.676862 0.000000 5.231558 7.501031 4.334372 6.365319 4.452072 6.172108 4.886146 8.840819 8.142645 7.270056 2.857001 2.354617 0.000000 8.446352 9.972291 6.965399 9.394607 8.208477 9.350699 2.341067 11.540005 10.455338 9.222152 3.741060 2.414049 4.199429 0.000000 9.674378 11.637285 8.408819 10.799367 9.144193 10.465679 4.673448 13.134736 12.143925 11.051262 5.521513 2.364788 4.718734 2.332462 0.000000 3.783866 5.392177 2.450589 4.602505 3.627135 4.992515 4.249578 6.882790 6.049892 4.979198 1.363907 4.097619 2.434003 4.817024 6.259482 0.000000 2.808432 3.895308 1.512768 3.271652 3.092556 4.174278 5.178746 5.423026 4.618065 3.524488 2.447516 5.604908 3.813648 6.163175 7.742982 1.507442 0.000000 6.018252 7.556842 4.558571 6.915367 5.817166 7.039402 2.433567 9.103311 8.108506 6.914189 1.363500 2.436380 2.462223 2.484047 4.158493 2.334544 3.700066 0.000000 6.098701 8.088343 4.899039 7.168423 5.568732 7.045907 3.701320 9.542064 8.678315 7.643786 2.414791 1.392749 1.365481 2.836861 3.644415 2.705084 4.212468 1.430093 0.000000 3.963905 6.148711 3.090969 5.016830 3.270721 5.053051 5.077193 7.485356 6.830982 5.977196 2.434974 3.575720 1.358550 4.998451 5.919006 1.425922 2.560730 2.744631 2.307206 0.000000 7.383497 8.669223 5.825344 8.213821 7.301945 8.358816 1.257054 10.255812 9.156932 7.864418 2.503030 2.863636 3.824587 1.419856 3.652820 3.739256 4.949422 1.514821 2.546242 4.257812 0.000000 8.430239 10.287142 7.108848 9.501319 7.978468 9.285561 3.543869 11.799255 10.805860 9.681755 4.146036 1.403630 3.642158 1.327175 1.376628 4.928324 6.396515 2.782740 2.414623 4.721788 2.399704 0.000000 2.811047 3.539680 2.150762 2.827649 2.733485 4.352120 5.932517 4.858675 4.618951 3.181297 3.225359 6.125369 4.178447 6.845067 8.322437 2.183773 1.104492 4.391901 4.752594 2.880860 5.674337 7.001404 0.000000 3.505255 3.819649 2.095884 3.684207 4.090929 4.764567 4.818994 5.437909 4.458174 3.112583 2.507748 6.065011 4.582723 6.197509 8.024615 2.149071 1.099339 3.869746 4.703384 3.460555 4.861872 6.650787 1.809118 0.000000 3.411438 5.838578 3.030560 4.491943 2.369425 4.479729 6.152645 7.019258 6.559215 5.905579 3.421127 4.451014 2.100572 6.061227 6.815612 2.196328 2.795359 3.838700 3.298016 1.094199 5.351968 5.691448 2.829633 3.853368 0.000000 7.664537 9.950149 6.685879 8.859743 6.882222 8.452604 5.144444 11.324337 10.532035 9.608366 4.479628 1.024206 2.499928 3.344688 2.613520 4.662080 6.149351 3.347416 2.069320 3.849038 3.887789 2.147374 6.582042 6.738960 4.536765 0.000000 2.327997 4.547739 3.557136 2.857121 0.990706 3.124310 8.826184 5.106445 5.272441 5.345516 5.937816 7.558960 5.205615 9.098543 9.922139 4.576712 4.021529 6.736643 6.398570 4.112818 8.232712 8.801321 3.521483 4.987939 3.115986 7.564997 0.000000 10.443944 12.271864 9.096345 11.531389 10.001663 11.238403 4.721468 13.803306 12.750341 11.603437 6.066471 3.274451 5.617074 2.485560 1.017938 6.947829 8.395227 4.719415 4.448404 6.752842 3.904044 2.041410 9.012990 8.568646 7.697172 3.622997 10.809286 0.000000 9.930944 12.076273 8.789153 11.118798 9.273570 10.671006 5.601992 13.526578 12.596743 11.583427 6.121156 2.603118 4.841968 3.274514 1.016626 6.688381 8.193528 4.778969 3.990269 6.139396 4.509569 2.118504 8.717844 8.588307 6.927723 2.436839 9.987282 1.761618 0.000000 4.910986 2.305357 5.650246 3.160318 5.434518 5.738931 10.379179 0.991768 3.546954 2.931062 8.001835 11.085696 9.020272 11.696421 13.285230 7.096412 5.676848 9.281514 9.715862 7.684257 10.419106 11.955921 4.967710 5.689749 7.223144 11.482627 5.372704 13.950507 13.677157 0.000000 4.339876 2.318802 4.532625 3.519267 5.871461 4.510394 9.243280 3.121809 0.990180 3.062068 7.221429 10.598404 8.815574 10.808934 12.611088 6.619144 5.192505 8.543737 9.237650 7.526563 9.472981 11.262551 5.270083 4.839901 7.353294 11.150087 6.243372 13.158771 13.122536 3.953638 0.000000 C7H9N5O8P2 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 0 344.0511219999999 AuxInfo=1/0/N:20,17,16,18,19,21,22,15,13,11,12,14,7,8,9,10,5,6,3,4,2,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1,16.1,18.1,21.4,22.4/rA:31P4P4OOOO1O1OOO1N2NN2N2NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1s2;s1;s1;;s2;s2;s2;;;;;;s11;s3s16;s11;s12s13s18;s13s16;s7s14s18;s12s14s15;s17;s17;s20;s12;s5;s15;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5888059 0.0912059 0.0836342 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= 12561 NPrTT= 64033 LenC2= 9590 LenP2D= 29395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.01D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 236 236 236 236 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1827.77256843106 -1826.36003302554 1.412535405527 -1827.79369693811 -1.433663912576 -1828.30189495851 -0.508198020394 -1828.64344866827 -0.341553709764 -1828.67351060085 -0.030061932579 -1828.68671727804 -0.013206677187 -1828.69026278035 -0.003545502316 -1828.69076420278 -0.000501422429 -1828.69079239469 -0.000028191905 -1828.69079709597 -0.000004701284 -1828.69069284742 0.000104248546 -1828.69068938268 0.000003464742 -1828.69069364150 -0.000004258814 -1828.69069359541 0.000000046081 -1828.69069365606 -0.000000060650 -1828.69069366034 -0.000000004272 -1828.69069366055 -0.000000000216 -1828.69069366068 -0.000000000131 -1828.69069366066 0.000000000030 -1828.69069366 20 1.821743289762e+03 -8.541386154868e+03 2.775424487443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916485. IVT= 215620 IEndB= 215620 NGot= 939524096 MDV= 414898172 LenX= 414898172 LenY= 414833215 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= 32385 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710438. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.54D-14 1.04D-09 XBig12= 5.70D+02 1.05D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.54D-14 1.04D-09 XBig12= 2.94D+02 2.21D+00. 93 vectors produced by pass 2 Test12= 1.54D-14 1.04D-09 XBig12= 1.69D+00 1.66D-01. 93 vectors produced by pass 3 Test12= 1.54D-14 1.04D-09 XBig12= 1.50D-03 3.46D-03. 90 vectors produced by pass 4 Test12= 1.54D-14 1.04D-09 XBig12= 5.65D-07 5.21D-05. 26 vectors produced by pass 5 Test12= 1.54D-14 1.04D-09 XBig12= 6.18D-11 6.65D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.04D-09 XBig12= 1.44D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.812 1.462 185.654 -2.691 8.846 115.290 478.219 0.077 447.216 7.323 29.224 230.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2330.400S Sat Sep 2 18:50:20 2017 -76.56729 -76.55819 -18.83368 -18.83159 -18.83093 -18.83001 -18.82708 -18.78519 -18.78167 -18.73426 -14.08510 -14.05421 -14.04510 -14.03795 -13.99853 -10.05304 -10.02131 -10.00352 -9.98240 -9.97504 -9.97421 -9.97187 -6.53478 -6.52576 -4.75130 -4.75107 -4.75065 -4.74250 -4.74200 -4.74151 -1.03177 -1.01063 -0.97574 -0.97439 -0.96509 -0.95668 -0.93828 -0.92936 -0.91954 -0.91358 -0.87795 -0.85366 -0.82746 -0.74975 -0.68984 -0.65729 -0.64968 -0.62628 -0.60921 -0.58980 -0.56476 -0.54476 -0.53582 -0.53129 -0.51524 -0.49963 -0.49488 -0.48195 -0.47147 -0.44557 -0.44348 -0.43738 -0.42775 -0.41090 -0.39488 -0.39435 -0.38763 -0.38139 -0.37180 -0.35907 -0.35084 -0.34692 -0.34121 -0.33567 -0.32560 -0.32344 -0.31552 -0.31160 -0.30190 -0.29476 -0.28394 -0.27840 -0.27556 -0.27277 -0.26914 -0.24303 -0.23589 -0.22462 -0.22448 -0.19668 -0.12055 -0.11586 -0.09110 -0.06939 -0.04968 -0.02921 -0.02089 -0.00680 0.00784 0.01223 0.02677 0.03361 0.04231 0.05207 0.05399 0.05720 0.07536 0.07576 0.08659 0.09779 0.11373 0.12675 0.12942 0.14552 0.15915 0.16401 0.16560 0.18145 0.19463 0.21850 0.22035 0.23363 0.24376 0.25248 0.26508 0.27117 0.28328 0.28662 0.28858 0.31206 0.31536 0.31871 0.33916 0.34404 0.34804 0.35153 0.35805 0.36510 0.37225 0.37582 0.38507 0.38985 0.39449 0.40986 0.41816 0.42087 0.42768 0.43795 0.45225 0.46314 0.47263 0.47941 0.48173 0.49390 0.51586 0.51889 0.52871 0.53650 0.55667 0.55801 0.57079 0.59457 0.59732 0.60430 0.61255 0.62442 0.62775 0.63659 0.65553 0.65979 0.66267 0.66972 0.67824 0.68226 0.70684 0.71965 0.72429 0.72917 0.73773 0.74768 0.75678 0.76656 0.79394 0.79878 0.80268 0.80818 0.81475 0.81726 0.82977 0.83359 0.84485 0.85338 0.86665 0.89371 0.89702 0.91863 0.92388 0.94632 0.95840 0.96488 0.97317 1.00451 1.02816 1.03959 1.05550 1.09639 1.11299 1.11407 1.16377 1.25923 1.27838 1.29310 1.32705 1.36164 1.37537 1.39698 1.42564 1.44237 1.44573 1.52254 1.56124 1.66393 1.72631 1.75652 4.52698 4.58269 4.58561 4.59997 4.64514 4.67272 6.05479 6.13736 22.29424 22.38824 22.40392 22.53572 22.57164 22.61787 22.63292 31.40754 31.44779 31.49748 31.52099 31.53731 41.34508 41.34739 41.37445 41.42052 41.45809 41.48369 41.53167 41.57132 166.38263 166.48182 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 P P O O O O O O O O N N N N N C C C C C C C H H H H H H H H H 1.465539 1.423979 -0.507716 -0.791942 -0.689737 -0.533893 -0.187046 -0.636853 -0.649760 -0.577620 0.066916 -0.412660 -0.016727 -0.034903 -0.612222 0.256087 -0.434478 -0.167123 0.180624 -0.383180 0.005402 0.155912 0.248649 0.290061 0.304792 0.327994 0.411682 0.362412 0.319618 0.403845 0.412348 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 22 P P O O O O O O O O N N N N N C C C C C C C 1.465539 1.423979 -0.507716 -0.791942 -0.278055 -0.533893 -0.187046 -0.233008 -0.237412 -0.577620 0.066916 -0.084667 -0.016727 -0.034903 0.069809 0.256087 0.104232 -0.167123 0.180624 -0.078388 0.005402 0.155912 0.00000 -5.77905786e-01 -2.34699918e+00 -2.08155363e+00 2.93811880e+02 1.46167812e+00 1.85653529e+02 -2.69115202e+00 8.84550468e+00 1.15290256e+02 -7.5903 -6.0744 0.0008 0.0012 0.0019 2.4832 13.8126 19.2154 20.9899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4394 19.1406 20.9043 29.8985 42.7544 51.1060 69.0336 106.1692 115.2060 139.1112 148.7531 158.0643 169.6480 187.3045 199.0477 216.9856 234.9117 251.6013 278.8005 297.9084 305.9214 312.0955 323.1521 327.7839 347.3788 351.9500 363.3853 386.2422 407.3060 423.5265 444.0439 462.9776 473.5730 520.1324 546.2120 551.7854 571.0587 603.1090 633.5295 639.6770 658.1685 695.4046 697.8650 701.5397 713.1354 751.8021 759.2841 817.6164 819.5668 821.1337 889.5758 917.7675 949.2891 971.6382 989.2318 1010.3928 1018.7850 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