Gaussian 09 GINC-KIMIK2099 CBGUSER 000122767 EM64L-G09RevD.01 27-Aug-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 273.1011609999999 0 1 AuxInfo=1/0/N:14,12,19,16,17,11,15,18,13,10,9,8,7,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,17.1,19.4/rA:33P4OOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s6s8;s11;s7s13;s6s7;s1s2;s9s10s15;s8s9;s11;s12;s12;s14;s14;s14;s16;s17;s17;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4010.inp" -scrdir="/scratch/" chk=000122767.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 000122767 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 31 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 4 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 17 17 19 3 4 5 17 11 17 32 33 12 13 16 15 16 13 19 18 19 18 30 31 12 14 20 21 22 15 23 24 25 18 26 27 28 29 1.6162 1.6163 1.4996 1.7806 1.4207 1.4212 0.9809 0.9809 1.4625 1.3541 1.3582 1.3723 1.3167 1.3415 1.3507 1.3549 1.355 1.4056 1.011 1.0109 1.5312 1.5224 1.0977 1.0963 1.0966 1.3857 1.0959 1.0948 1.0957 1.3912 1.0816 1.092 1.0944 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 5 11 1 1 12 12 13 15 13 18 18 18 30 2 2 2 12 12 14 6 6 6 11 11 21 6 6 8 11 11 11 23 23 24 7 7 13 6 6 7 1 1 1 2 2 27 9 9 10 8 8 9 1 1 1 1 1 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 5 17 5 17 17 17 32 33 13 16 16 16 19 19 30 31 31 12 14 20 14 20 20 11 21 22 21 22 22 8 15 15 23 24 25 24 25 25 13 18 18 7 26 26 2 27 28 27 28 28 10 15 15 9 29 29 103.2885 115.2349 103.6575 115.047 103.1852 114.8265 111.562 118.9626 118.9496 126.1935 125.3746 108.4319 104.848 110.4648 117.5036 120.3424 119.2274 120.4302 109.9468 107.3622 109.3861 110.8722 109.1231 110.1259 112.7177 107.0107 106.6116 111.2467 111.0194 107.9696 128.2579 104.5131 127.2291 110.6565 112.0382 111.859 105.7565 108.1761 108.0872 110.7277 132.3946 116.8777 111.4792 123.0678 125.4528 104.8423 106.2793 111.3009 112.9653 110.7952 110.4515 120.1968 119.0934 120.7098 128.8314 115.6563 115.5122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 5 17 3 5 17 3 3 3 4 4 4 5 5 5 17 17 17 11 11 11 13 13 13 16 16 16 12 12 16 16 12 12 13 13 16 16 15 15 19 19 13 13 19 19 18 18 30 30 31 31 2 2 2 14 14 14 20 20 20 2 2 2 12 12 12 20 20 20 6 6 8 8 7 7 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 3 3 3 4 4 4 17 17 17 17 17 17 17 17 17 11 11 11 17 17 17 12 12 12 12 12 12 13 13 13 13 16 16 16 16 15 15 16 16 13 13 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 32 32 32 33 33 33 2 27 28 2 27 28 2 27 28 12 14 20 1 27 28 11 21 22 11 21 22 8 15 8 15 7 26 7 26 13 18 6 26 6 15 9 29 10 15 8 29 9 15 9 15 6 21 22 6 21 22 6 21 22 23 24 25 23 24 25 23 24 25 7 18 7 18 9 10 9 10 -74.7136 51.6008 177.9139 74.6359 -51.7982 -177.6353 -67.7564 172.3831 52.0808 -175.2064 64.9331 -55.3691 58.8149 -61.0456 178.6522 -179.3025 59.9947 -59.4904 -178.9225 -63.6289 60.9032 -89.9697 147.4199 32.0824 89.9943 -32.616 -147.9535 0.0156 -179.9817 -179.9535 0.0491 179.9844 -0.1081 -0.0461 179.8614 0.0109 179.9863 0.0211 -179.8837 179.9983 -0.0049 0.014 -179.9318 179.9342 -0.0196 -0.002 179.9439 -179.9748 -0.0217 0.0194 179.9725 61.9662 -177.8305 -57.5649 -179.4702 -59.2668 60.9988 -58.0058 62.1976 -177.5368 164.2745 -77.9705 43.5817 44.1584 161.9134 -76.5344 -76.7149 41.0401 162.5923 -0.0377 179.9827 179.9649 -0.0147 -179.9473 0.0991 0.0269 -179.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9483 LenP2D= 30158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.58D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 91 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00264 0.00364 0.00578 0.00747 0.00956 0.01420 0.01592 0.01626 0.01980 0.02124 0.02269 0.02351 0.02371 0.02561 0.03158 0.03743 0.04058 0.04478 0.04693 0.05060 0.05344 0.05601 0.05633 0.05748 0.06454 0.06836 0.07031 0.08166 0.09019 0.09255 0.09664 0.10949 0.11415 0.11794 0.13497 0.13894 0.14407 0.15807 0.15843 0.15965 0.15997 0.16046 0.16084 0.16263 0.18228 0.18654 0.19819 0.22506 0.23442 0.23965 0.24902 0.25130 0.25235 0.25542 0.26140 0.28160 0.30144 0.30490 0.31898 0.33697 0.33930 0.34166 0.34248 0.34303 0.34402 0.34599 0.34680 0.35416 0.35864 0.36012 0.37983 0.40414 0.40949 0.42674 0.44411 0.45356 0.45819 0.45837 0.46165 0.47481 0.51006 0.51230 0.51418 0.53055 0.53439 0.55189 0.56972 0.60321 0.66624 1.26164 1.56345 5.52302 RFO step: Lambda=-4.02572041D-08. 1 2 0.00060526 0.00000060 0.00000052 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.19200 3.27920 3.02842 3.59756 2.80850 2.74509 2.08262 1.87047 2.79307 2.63513 2.65931 2.65497 2.54177 2.58677 2.58823 2.60708 2.56387 2.57554 1.92475 1.92479 2.94618 2.89157 2.09606 2.08637 2.09157 2.68609 2.08948 2.08417 2.08761 2.69435 2.05608 2.07916 2.09113 2.06553 1.81513 2.00838 1.83316 2.03956 1.68860 2.03772 2.02307 2.10629 2.00490 2.22161 2.21373 1.84718 1.81167 1.98617 2.06923 2.09281 2.07888 2.11144 1.84940 1.87493 1.91242 1.97354 1.91583 1.93472 1.97339 1.88504 1.90556 1.89938 1.92579 1.87150 2.27059 1.84573 2.16686 1.93612 1.92964 1.92067 1.88959 1.89996 1.88674 1.93718 2.29906 2.04688 1.98301 2.11804 2.18206 1.98824 1.88492 1.84660 1.85015 1.96511 1.92833 2.07143 2.07744 2.13431 2.21971 2.02498 2.03849 -2.68817 -0.43493 1.83064 1.13660 -1.09759 3.01070 -1.44657 2.78643 0.72139 2.97784 0.92765 -1.13739 0.80160 -1.24859 2.96955 -1.82629 2.34269 0.23955 1.04934 3.11950 -1.05341 -1.36465 2.81580 0.78627 1.82193 -0.28081 -2.31033 0.03798 -3.10026 -3.14103 0.00392 3.10185 -0.02641 -0.00255 -3.13080 0.00263 -3.12612 -0.00003 3.12765 -3.12811 0.00958 0.00084 -3.13649 -3.13701 0.00555 -0.00838 3.12891 -3.13494 0.00564 -0.00472 3.13586 2.95493 -1.23371 0.81523 -1.27897 0.81558 2.86452 0.89135 2.98589 -1.24835 3.03270 -1.15394 0.92908 0.99846 3.09500 -1.10517 -1.16151 0.93503 3.01805 -0.00420 3.12661 3.14050 -0.01188 3.13177 -0.00881 0.00367 -3.13691 0.00006 -0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00007 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00004 -0.00002 -0.00016 -0.00001 -0.00007 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00012 -0.00003 -0.00014 -0.00006 0.00002 0.00010 -0.00027 0.00026 0.00011 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00011 0.00001 0.00003 0.00007 0.00004 0.00002 -0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00005 -0.00001 0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00015 0.00015 0.00015 0.00196 0.00195 0.00184 -0.00008 -0.00016 -0.00013 -0.00017 -0.00026 -0.00023 -0.00016 -0.00024 -0.00022 -0.00041 -0.00032 -0.00038 0.00047 0.00055 0.00054 0.00012 0.00013 0.00010 -0.00020 -0.00019 -0.00022 -0.00018 -0.00023 0.00008 0.00003 0.00024 0.00033 -0.00003 0.00007 0.00001 -0.00007 0.00001 -0.00009 -0.00008 -0.00003 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00004 0.00008 0.00009 0.00010 0.00015 0.00007 0.00012 0.00017 0.00009 0.00009 0.00014 0.00006 -0.00006 -0.00010 -0.00007 -0.00006 -0.00010 -0.00007 -0.00002 -0.00005 -0.00003 -0.00003 0.00004 -0.00008 -0.00001 0.00012 0.00011 0.00003 0.00002 0.00007 -0.00007 0.00001 -0.00008 0.00003 0.00005 -0.00014 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00015 -0.00010 -0.00008 -0.00002 0.00001 0.00006 0.00003 0.00008 0.00012 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00003 0.00011 -0.00003 0.00001 -0.00009 -0.00003 0.00002 0.00007 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00008 0.00008 0.00002 0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00010 0.00004 0.00070 0.00072 0.00065 -0.00025 -0.00027 -0.00035 -0.00040 -0.00042 -0.00050 -0.00041 -0.00043 -0.00051 0.00016 0.00006 0.00010 0.00004 0.00010 0.00011 0.00017 0.00016 0.00013 -0.00008 -0.00009 -0.00012 -0.00021 -0.00016 0.00000 0.00005 0.00016 0.00023 -0.00005 0.00002 0.00001 0.00008 0.00002 -0.00005 0.00009 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00003 -0.00007 0.00004 -0.00002 0.00005 -0.00002 0.00003 -0.00002 0.00007 0.00002 -0.00003 0.00006 0.00010 0.00004 0.00013 -0.00003 0.00000 -0.00004 -0.00004 -0.00001 -0.00005 -0.00010 -0.00006 -0.00010 -0.00003 -0.00009 0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00009 0.00005 -0.00008 0.00002 -0.00012 0.00007 0.00002 -0.00030 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00027 -0.00013 -0.00022 -0.00008 0.00002 0.00016 -0.00023 0.00034 0.00023 0.00002 0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00004 0.00000 -0.00006 0.00003 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00014 0.00013 0.00001 0.00007 -0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00023 0.00025 0.00018 0.00266 0.00266 0.00249 -0.00033 -0.00042 -0.00049 -0.00057 -0.00067 -0.00073 -0.00057 -0.00067 -0.00073 -0.00025 -0.00025 -0.00029 0.00051 0.00065 0.00065 0.00029 0.00029 0.00023 -0.00029 -0.00028 -0.00035 -0.00040 -0.00040 0.00008 0.00008 0.00040 0.00056 -0.00007 0.00009 0.00002 0.00001 0.00003 -0.00014 0.00001 0.00001 0.00004 0.00005 -0.00007 -0.00002 -0.00004 -0.00004 -0.00001 -0.00007 0.00013 0.00007 0.00013 0.00013 0.00014 0.00014 0.00014 0.00015 0.00018 0.00018 0.00019 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 -0.00006 -0.00005 -0.00006 -0.00005 0.00007 0.00013 0.00006 0.00011 3.19205 3.27912 3.02845 3.59744 2.80858 2.74511 2.08233 1.87045 2.79304 2.63514 2.65931 2.65499 2.54176 2.58676 2.58823 2.60709 2.56389 2.57555 1.92475 1.92479 2.94625 2.89157 2.09605 2.08636 2.09157 2.68609 2.08949 2.08417 2.08760 2.69433 2.05608 2.07914 2.09115 2.06554 1.81540 2.00826 1.83293 2.03948 1.68862 2.03788 2.02284 2.10663 2.00513 2.22163 2.21374 1.84716 1.81164 1.98614 2.06924 2.09281 2.07887 2.11145 1.84941 1.87494 1.91238 1.97354 1.91581 1.93476 1.97337 1.88504 1.90560 1.89938 1.92573 1.87154 2.27057 1.84573 2.16689 1.93615 1.92964 1.92064 1.88957 1.89997 1.88675 1.93720 2.29904 2.04688 1.98304 2.11800 2.18205 1.98811 1.88506 1.84661 1.85022 1.96504 1.92832 2.07145 2.07743 2.13431 2.21972 2.02497 2.03849 -2.68794 -0.43468 1.83083 1.13926 -1.09492 3.01319 -1.44689 2.78600 0.72090 2.97727 0.92698 -1.13812 0.80103 -1.24926 2.96882 -1.82654 2.34244 0.23927 1.04985 3.12014 -1.05276 -1.36436 2.81609 0.78650 1.82164 -0.28109 -2.31068 0.03758 -3.10065 -3.14095 0.00400 3.10225 -0.02585 -0.00262 -3.13072 0.00265 -3.12612 0.00000 3.12752 -3.12811 0.00958 0.00088 -3.13644 -3.13708 0.00554 -0.00842 3.12887 -3.13495 0.00558 -0.00460 3.13593 2.95507 -1.23358 0.81537 -1.27883 0.81572 2.86466 0.89153 2.98607 -1.24816 3.03261 -1.15404 0.92897 0.99835 3.09489 -1.10529 -1.16163 0.93492 3.01792 -0.00426 3.12655 3.14043 -0.01194 3.13184 -0.00868 0.00373 -3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.004724 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.876496e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 4 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 17 17 19 3 4 5 17 11 17 32 33 12 13 16 15 16 13 19 18 19 18 30 31 12 14 20 21 22 15 23 24 25 18 26 27 28 29 1.6891 1.7353 1.6026 1.9037 1.4862 1.4526 1.1021 0.9898 1.478 1.3945 1.4072 1.4049 1.345 1.3689 1.3696 1.3796 1.3567 1.3629 1.0185 1.0186 1.5591 1.5302 1.1092 1.1041 1.1068 1.4214 1.1057 1.1029 1.1047 1.4258 1.088 1.1002 1.1066 1.093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 5 11 1 1 12 12 13 15 13 18 18 18 30 2 2 2 12 12 14 6 6 6 11 11 21 6 6 8 11 11 11 23 23 24 7 7 13 6 6 7 1 1 1 2 2 27 9 9 10 8 8 9 1 1 1 1 1 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 5 17 5 17 17 17 32 33 13 16 16 16 19 19 30 31 31 12 14 20 14 20 20 11 21 22 21 22 22 8 15 15 23 24 25 24 25 25 13 18 18 7 26 26 2 27 28 27 28 28 10 15 15 9 29 29 103.9994 115.0719 105.0321 116.8581 96.7495 116.7529 115.9133 120.6813 114.8722 127.2888 126.8374 105.8355 103.8013 113.7992 118.5584 119.9092 119.111 120.9765 105.9631 107.4259 109.5737 113.0753 109.7687 110.8514 113.0666 108.0047 109.1808 108.8263 110.3397 107.2292 130.0951 105.7527 124.152 110.9313 110.5601 110.0462 108.2654 108.8596 108.1024 110.9921 131.7266 117.2776 113.6179 121.3545 125.0227 113.9179 107.9982 105.8025 106.0055 112.5925 110.485 118.6844 119.0288 122.2867 127.1799 116.0231 116.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 5 17 3 5 17 3 3 3 4 4 4 5 5 5 17 17 17 11 11 11 13 13 13 16 16 16 12 12 16 16 12 12 13 13 16 16 15 15 19 19 13 13 19 19 18 18 30 30 31 31 2 2 2 14 14 14 20 20 20 2 2 2 12 12 12 20 20 20 6 6 8 8 7 7 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 3 3 3 4 4 4 17 17 17 17 17 17 17 17 17 11 11 11 17 17 17 12 12 12 12 12 12 13 13 13 13 16 16 16 16 15 15 16 16 13 13 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 32 32 32 33 33 33 2 27 28 2 27 28 2 27 28 12 14 20 1 27 28 11 21 22 11 21 22 8 15 8 15 7 26 7 26 13 18 6 26 6 15 9 29 10 15 8 29 9 15 9 15 6 21 22 6 21 22 6 21 22 23 24 25 23 24 25 23 24 25 7 18 7 18 9 10 9 -154.0206 -24.9197 104.8882 65.1223 -62.8871 172.5001 -82.8821 159.6506 41.3324 170.6179 53.1507 -65.1676 45.9282 -71.5391 170.1427 -104.6388 134.2264 13.7254 60.1226 178.7339 -60.3558 -78.1887 161.3334 45.0501 104.3888 -16.0891 -132.3724 2.1761 -177.6316 -179.9679 0.2244 177.7228 -1.5131 -0.146 -179.3818 0.1505 -179.1136 -0.0018 179.2013 -179.2277 0.5487 0.0481 -179.7074 -179.7376 0.3182 -0.4804 179.2735 -179.619 0.3233 -0.2707 179.6716 169.3051 -70.6862 46.7094 -73.2797 46.729 164.1246 51.0704 171.0791 -71.5253 173.7612 -66.116 53.2322 57.2076 177.3304 -63.3214 -66.5496 53.5732 172.9215 -0.2406 179.1414 179.9371 -0.6809 179.4374 -0.5048 0.2104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:14,12,19,16,17,11,15,18,13,10,9,8,7,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,17.1,19.4/rA:33P4OOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s6s8;s11;s7s13;s6s7;s1s2;s9s10s15;s8s9;s11;s12;s12;s14;s14;s14;s16;s17;s17;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.546920 0.000000 1.616213 3.017019 0.000000 1.616314 3.871602 2.534860 0.000000 1.499616 3.082228 2.632031 2.629383 0.000000 5.198603 2.927438 4.935102 6.593893 5.585032 0.000000 6.552829 4.710358 5.775081 7.832003 7.130862 2.210957 0.000000 4.602791 3.207158 4.248424 6.196561 4.464466 2.425482 3.567784 0.000000 6.056955 5.234215 5.103308 7.506492 6.039104 4.006261 3.698773 2.440444 0.000000 7.529387 6.482273 6.336315 8.817221 7.885139 4.594752 3.040612 4.237199 2.393154 0.000000 3.874651 1.420672 4.310419 5.008365 4.417066 2.492653 4.425248 3.728195 5.824789 6.759129 0.000000 4.943790 2.418105 5.142965 6.280141 5.227064 1.462511 3.614696 3.051067 5.147578 6.026635 1.531233 0.000000 5.041895 3.237729 4.541307 6.543479 5.256388 1.354131 2.269298 1.341506 2.676981 3.668654 3.366010 2.512280 0.000000 4.359228 2.372093 5.238723 5.263922 4.703239 3.826575 5.854389 4.871423 7.146738 8.230454 1.522396 2.514650 4.713974 0.000000 5.938369 4.339810 5.113221 7.339894 6.312800 2.166657 1.372347 2.443204 2.367307 2.430780 4.413869 3.597060 1.385730 5.854813 0.000000 6.124193 3.954608 5.646448 7.388556 6.712847 1.358230 1.316744 3.509835 4.436848 4.278047 3.359720 2.506729 2.200341 4.699017 2.131496 0.000000 1.780623 1.421170 2.672412 2.663841 2.767995 4.235490 5.808696 4.469281 6.288849 7.481040 2.349903 3.701519 4.540773 2.772058 5.507663 5.087685 0.000000 6.397042 5.242985 5.369340 7.790681 6.647049 3.471808 2.528517 2.831580 1.354852 1.405636 5.578995 4.832018 2.366197 7.008542 1.391226 3.507388 6.326032 0.000000 5.187874 4.314949 4.538203 6.731987 4.968531 3.529554 4.006168 1.350745 1.354994 3.614391 4.996129 4.368025 2.211615 6.175631 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74219 1.22740 0.95223 1.02849 1.05865 0.08262 1.82829 1.83489 1.83370 0.16663 0.16377 0.16453 0.53817 0.62848 0.60239 0.27914 0.41697 0.14515 1.13229 0.85940 0.94014 0.90857 1.09288 1.06594 1.29158 0.25887 0.26019 0.40969 1.13217 0.85966 0.92301 0.94224 1.20503 1.04851 1.25733 0.47309 0.30989 0.52722 1.13216 0.85968 0.92049 0.93921 1.15662 1.10170 1.25613 0.41711 0.39106 0.52450 1.13256 0.85915 0.95568 0.99384 1.18712 1.18276 1.01709 0.47426 0.47007 0.32880 1.15912 0.83097 0.83481 0.65832 1.04933 1.02315 1.06083 0.20111 0.10371 0.18764 1.15968 0.83038 0.88002 0.73668 1.02802 0.90737 1.01756 0.22801 -0.01099 0.27110 1.15972 0.83030 0.88869 0.73230 1.04235 0.92627 0.97849 0.26073 -0.04221 0.20943 1.15966 0.83043 0.88267 0.70865 0.95455 1.09657 0.91038 0.12065 0.28574 0.08651 1.15907 0.83136 0.81881 0.74318 1.04411 1.02944 1.07341 0.33263 0.24573 0.34776 1.17439 0.81406 0.75021 0.49174 0.89592 0.73092 0.94729 -0.00985 -0.01901 0.13123 1.17426 0.81415 0.73414 0.67109 0.81659 0.90932 0.94036 0.04979 0.16955 0.16862 1.17417 0.81398 0.77175 0.21502 0.89886 0.85159 0.89922 0.13774 -0.03754 0.13575 1.17417 0.81430 0.72496 0.69693 0.90056 0.91978 0.92350 0.16808 0.23588 0.20624 1.17409 0.81393 0.75683 0.31574 0.91313 0.90675 0.87843 0.15509 -0.00188 0.19317 1.17429 0.81418 0.77602 0.42719 0.83575 0.94825 0.83555 0.15881 0.16092 0.15824 1.17414 0.81418 0.73207 0.73390 0.82917 0.93527 0.94760 0.07785 0.15773 0.17543 1.17439 0.81406 0.77679 0.24865 0.82650 0.90509 0.82769 0.05889 0.17761 0.04680 1.17441 0.81421 0.78246 0.46729 0.82359 0.88988 0.86599 0.20940 0.18968 0.18660 0.52287 0.27260 0.51573 0.26156 0.50813 0.22290 0.51322 0.25818 0.51587 0.25103 0.50844 0.23079 0.51662 0.21673 0.51318 0.22704 0.51049 0.23881 0.52083 0.23089 0.49082 0.17255 0.49244 0.18591 0.46863 0.13078 0.46706 0.12875 -1.8847 2.6693 -3.8019 5.0131 -109.4729 -93.0281 -125.7135 -0.9784 5.8276 11.6098 -0.0681 16.3768 -16.3087 -0.9784 5.8276 11.6098 106.5905 1.6149 9.1748 -24.3059 -49.9748 -53.9332 49.1417 11.6447 -27.1333 -10.3185 -4730.7572 -1780.4640 -679.9775 -73.5947 -72.6647 149.6397 73.1669 -9.9159 -18.3503 -957.2123 -1019.8580 -438.2448 197.0497 55.4008 -61.5019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:14,12,19,16,17,11,15,18,13,10,9,8,7,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,17.1,19.4/rA:33P4OOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s6s8;s11;s7s13;s6s7;s1s2;s9s10s15;s8s9;s11;s12;s12;s14;s14;s14;s16;s17;s17;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824320 0.000000 1.689136 3.532306 0.000000 1.735280 4.064493 2.698616 0.000000 1.602573 3.390860 2.777697 2.844675 0.000000 4.383125 3.767786 3.915974 6.083565 4.240286 0.000000 6.563044 5.982607 5.802722 8.218526 6.347860 2.303508 0.000000 3.754793 4.660315 2.531280 5.121669 3.947637 2.505403 3.637152 0.000000 6.110642 7.013895 4.723133 7.294596 6.211089 4.118918 3.777198 2.441843 0.000000 7.934799 8.216264 6.697860 9.322859 7.856538 4.686995 3.090657 4.208712 2.359214 0.000000 3.279841 1.486197 3.294438 4.769476 3.800560 2.533950 4.630235 3.665174 5.845722 6.863986 0.000000 3.471814 2.431850 3.541724 5.181632 3.329952 1.478031 3.721983 3.174410 5.278667 6.130567 1.559053 0.000000 4.445080 4.579847 3.523121 6.017307 4.426966 1.394453 2.329193 1.368859 2.747278 3.701918 3.353105 2.574174 0.000000 4.758227 2.431501 4.692194 6.134602 5.284479 3.197714 4.785469 4.769882 6.635513 7.254849 1.530151 2.577211 4.173805 0.000000 5.862369 5.839608 4.863362 7.414184 5.763991 2.245252 1.404949 2.465528 2.417683 2.442622 4.508277 3.691713 1.421420 5.002425 0.000000 5.775334 4.841018 5.295434 7.483415 5.529677 1.407246 1.345047 3.583401 4.520808 4.339743 3.567766 2.580498 2.235126 3.709070 2.164404 0.000000 1.903746 1.452637 2.854028 2.722493 2.989845 4.587794 6.843307 4.722464 7.123485 8.676722 2.491157 3.383086 5.051481 3.626574 6.424165 5.844175 0.000000 6.574446 6.969940 5.344043 7.964002 6.544440 3.581550 2.583268 2.846537 1.379608 1.362919 5.667869 4.958265 2.431242 6.228574 1.425789 3.573877 7.356377 0.000000 4.813705 5.983737 3.399446 5.942325 5.026039 3.651320 4.106799 1.369634 1.356744 3.590889 4.969947 4.515267 2.294077 5.973883 2.720633 4.457021 5.926986 2.352380 0.000000 3.025167 2.131576 2.551123 4.393879 3.878132 2.733424 4.700652 3.076164 5.224841 6.484349 1.109189 2.197890 3.079890 2.186299 4.285482 3.888209 2.521801 5.242891 4.272815 0.000000 4.258952 2.747232 4.579815 5.930398 3.889565 2.100547 3.983505 4.191441 6.147194 6.714419 2.181858 1.104057 3.411436 2.717083 4.297365 2.681420 3.945068 5.657121 5.498012 3.095654 0.000000 2.740543 2.572808 3.074190 4.463699 2.281095 2.117678 4.335580 3.036772 5.289246 6.425393 2.203463 1.106812 2.811062 3.512620 4.068341 3.340590 3.143247 5.182061 4.368687 2.618669 1.779850 0.000000 5.411544 3.406866 5.060928 6.867638 5.867415 2.898478 4.007686 4.601516 6.134612 6.470761 2.184674 2.819876 3.800944 1.105705 4.354493 3.083083 4.536199 5.568691 5.679149 2.582875 2.987029 3.876529 0.000000 5.056911 2.733669 4.952613 6.202879 5.848443 4.152912 5.679703 5.368499 7.210254 7.936186 2.177858 3.532157 4.952270 1.102894 5.794969 4.707504 3.672499 6.911614 6.501275 2.493245 3.760710 4.353292 1.789797 0.000000 5.243738 2.620464 5.461744 6.629105 5.549349 3.661428 5.199539 5.553273 7.451023 7.927140 2.172695 2.854365 4.846726 1.104713 5.625132 3.987092 4.006556 6.945567 6.812914 3.097285 2.552723 3.763224 1.797962 1.787151 0.000000 6.301654 4.944376 6.042062 8.021146 5.985802 2.181176 2.161646 4.582546 5.603939 5.251634 3.803999 2.870902 3.270568 3.643954 3.224578 1.088029 6.131639 4.609597 5.527747 4.370432 2.544377 3.729592 3.050201 4.684121 3.631212 0.000000 2.475718 2.049892 3.761551 2.809402 3.314550 5.501898 7.786710 5.729032 8.150337 9.711163 3.393914 4.180450 6.050666 4.372813 7.427748 6.718048 1.100242 8.388027 6.931674 3.587946 4.547044 3.852975 5.373604 4.360775 4.539230 6.903055 0.000000 2.448701 2.137699 2.858817 2.892339 3.840343 4.993620 7.128156 4.860673 7.136115 8.754257 2.804758 3.988502 5.295842 3.733253 6.624253 6.233844 1.106578 7.449665 5.943995 2.481006 4.663282 3.905800 4.580208 3.496471 4.313666 6.590963 1.813065 0.000000 4.791326 6.385084 3.306146 5.631131 5.135401 4.569798 5.198361 2.093856 2.091073 4.448542 5.540819 5.230458 3.280434 6.648100 3.813592 5.492663 6.078287 3.328636 1.093032 4.736425 6.263044 4.937327 6.464719 7.069100 7.523346 6.547818 7.035549 6.012938 0.000000 8.449012 8.437502 7.314389 9.928263 8.302237 4.784553 2.800236 4.819321 3.285931 1.018535 7.048762 6.261260 4.053219 7.271129 2.652065 4.138647 9.050933 2.068654 4.415747 6.800461 6.698741 6.670544 6.406429 7.999889 7.848301 4.905357 10.069547 9.173772 5.349522 0.000000 8.515293 9.014427 7.188221 9.797313 8.476687 5.590038 4.106154 4.766222 2.540927 1.018553 7.686690 7.001049 4.491632 8.131738 3.354784 5.337364 9.366083 2.060517 3.890354 7.215698 7.642751 7.221929 7.364725 8.759364 8.853161 6.265762 10.408384 9.390353 4.559170 1.772786 0.000000 2.442851 3.862549 1.102077 3.706508 3.016334 3.130911 4.826129 1.436213 3.708828 5.628818 3.243222 3.129990 2.506291 4.589294 3.811140 4.458250 3.565196 4.269680 2.417071 2.536941 4.212031 2.743040 4.742148 5.027455 5.375583 5.308751 4.536723 3.672659 2.564001 6.242713 6.143483 0.000000 2.331472 4.945328 2.967996 0.989813 3.154255 6.533373 8.559670 5.255159 7.241755 9.381713 5.517913 5.775552 6.291514 6.935888 7.642273 7.937477 3.659130 8.042506 5.891391 5.063592 6.571662 4.972089 7.591583 7.047932 7.470815 8.556246 3.783274 3.795071 5.429901 10.056827 9.771554 3.890151 0.000000 0.5862872 0.2225848 0.1771768 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9505 LenP2D= 30393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.53D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1265.45741586748 -1265.31308686671 0.144329000776 -1265.73687756500 -0.423790698297 -1265.80540112025 -0.068523555251 -1265.97129941404 -0.165898293790 -1265.97861527620 -0.007315862156 -1265.98117200097 -0.002556724770 -1265.98147719640 -0.000305195428 -1265.98151792016 -0.000040723758 -1265.98152358025 -0.000005660098 -1265.98157818658 -0.000054606325 -1265.98157784437 0.000000342205 -1265.98157854292 -0.000000698541 -1265.98157859342 -0.000000050503 -1265.98157863105 -0.000000037630 -1265.98157863202 -0.000000000971 -1265.98157863213 -0.000000000109 -1265.98157863210 0.000000000029 -1265.98157863210 0.000000000003 -1265.98157863 19 1.262816639732e+03 -6.307422908213e+03 2.112874005401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41504447e-01 1.05017951e+00 -1.49577570e+00 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 15 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013387774 0.028808001 -0.008973401 0.018107979 -0.022543109 0.009125924 0.046062447 -0.025184361 -0.037145301 -0.055264430 -0.006635207 -0.037882568 -0.008753589 -0.029685084 0.091608094 -0.040615295 0.032997398 0.018932241 0.033465453 0.000144165 -0.031461147 -0.006714915 -0.003425233 0.013401738 0.008310198 -0.012009413 -0.001755669 -0.021741753 0.003002894 0.018376259 -0.003187944 0.022198288 0.009910384 0.005363812 -0.009616056 0.002654127 -0.010380397 -0.009596885 0.012517635 -0.002144639 0.020854538 -0.000030812 0.011760174 -0.004006575 -0.008737934 0.003659427 0.019743131 -0.016904212 -0.002626924 0.010776898 -0.014088899 0.039890187 -0.020565612 -0.024531287 -0.007566985 -0.009321687 0.013412421 0.002488183 0.004442284 -0.010958836 -0.003939971 0.005862665 -0.001503281 -0.004977660 -0.001952983 0.004734024 0.001089012 0.006675996 0.002347932 -0.004655319 0.000772556 -0.003109078 0.001561511 -0.003541902 0.004782019 -0.000383094 0.004270588 -0.001586432 -0.007913415 0.004700926 0.000773839 -0.004030317 0.001433331 -0.009670166 -0.001839628 -0.004819184 0.004726406 -0.000212104 0.005428916 -0.003077253 0.001551594 -0.005421435 0.001911642 0.006001750 -0.002843419 0.001717126 -0.005751122 -0.000944427 0.000484467 0.091608094 0.018259174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.06503751299 -1266.06504883119 -0.000011318195 -1266.06504846549 0.000000365693 -1266.06504898611 -0.000000520613 -1266.06504900324 -0.000000017130 -1266.06504901862 -0.000000015380 -1266.06504901896 -0.000000000338 -1266.06504901902 -0.000000000065 -1266.06504901903 -0.000000000014 -1266.06504902 9 1.260969773978e+03 -6.303933901059e+03 2.111852890103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.474648 -18.787780 -18.776872 -18.743589 -18.722140 -14.094449 -14.050320 -14.046395 -14.028214 -14.024207 -10.022905 -10.007200 -9.994645 -9.992732 -9.975125 -9.963326 -9.963259 -9.958545 -9.903266 -6.445642 -4.662985 -4.662046 -4.659817 -0.983631 -0.957697 -0.942446 -0.933688 -0.897233 -0.888127 -0.851398 -0.848409 -0.823395 -0.739251 -0.727148 -0.669989 -0.646919 -0.635830 -0.623113 -0.582965 -0.566671 -0.543443 -0.537906 -0.511135 -0.490913 -0.488576 -0.479549 -0.463692 -0.448809 -0.444530 -0.431503 -0.426298 -0.415576 -0.411654 -0.402236 -0.388603 -0.377601 -0.370553 -0.357806 -0.352550 -0.344520 -0.333696 -0.323245 -0.317391 -0.293713 -0.278419 -0.274556 -0.270503 -0.268030 -0.256707 -0.247974 -0.235541 -0.230231 -0.224124 -0.219733 -0.208244 -0.090867 -0.064464 -0.035149 -0.015390 0.002935 0.041875 0.050202 0.058953 0.067108 0.071320 0.077595 0.078515 0.086954 0.090375 0.093400 0.102691 0.106147 0.115995 0.124378 0.127755 0.135428 0.147008 0.154222 0.158582 0.163315 0.177766 0.184558 0.187165 0.195420 0.209082 0.215723 0.225048 0.226772 0.239981 0.244648 0.249556 0.260302 0.263198 0.272682 0.275139 0.284041 0.291284 0.296973 0.304831 0.312767 0.318387 0.325182 0.332143 0.342884 0.357930 0.365115 0.372093 0.379805 0.387615 0.397954 0.407383 0.411511 0.415955 0.434071 0.444846 0.453712 0.461218 0.471981 0.483673 0.496273 0.504980 0.514745 0.538221 0.544824 0.564045 0.580653 0.595005 0.603655 0.606992 0.630213 0.641074 0.648924 0.664086 0.671916 0.695441 0.712215 0.721910 0.729561 0.759906 0.773889 0.783722 0.805368 0.810028 0.817390 0.818727 0.836534 0.844022 0.858748 0.877345 0.891335 0.912149 0.919565 0.933631 0.938264 0.959324 0.975964 0.993254 1.015582 1.034749 1.048124 1.059278 1.072176 1.077169 1.095211 1.118834 1.131255 1.150747 1.169446 1.189291 1.208899 1.221062 1.260710 1.318805 1.325543 1.351890 1.398012 1.448532 1.450981 1.496697 1.518862 1.540631 1.677370 1.748413 4.674925 4.695328 4.723339 6.243817 22.322465 22.427121 22.457875 22.482377 22.525623 22.548443 22.609142 22.631007 22.682554 31.426008 31.452220 31.495323 31.520339 31.539322 41.436571 41.489483 41.508011 41.571486 166.594950 106.132995 29.118048 29.118314 29.117089 29.119560 22.044943 22.045650 22.044977 22.047132 22.046070 15.956414 15.953305 15.956335 15.955162 15.960063 15.956477 15.951014 15.956591 15.955836 15.606630 14.671674 14.671663 14.675944 1.785174 2.446146 2.561483 1.887976 2.348694 2.331525 2.033722 2.837544 2.145100 1.700399 1.764640 1.631190 1.711316 1.746066 1.725662 1.694595 1.691517 1.583904 1.708073 1.620538 1.497020 1.683638 1.647336 1.322258 1.384932 1.637628 1.263110 1.567814 1.485746 1.747932 1.238595 1.448199 1.462590 1.820409 1.233034 1.379900 1.555286 1.445259 1.776061 2.213903 2.077964 1.659940 2.231594 2.220945 1.707570 1.934630 2.174037 2.072291 2.051813 1.942830 2.298267 2.285205 1.787198 1.898966 1.987317 2.953401 2.312356 1.543200 2.039664 2.219478 1.711786 2.108682 1.671805 1.572474 1.516417 1.576978 1.622894 1.394477 1.980542 1.844946 1.426576 1.670058 1.951037 1.436973 1.594135 1.764810 1.410929 1.473648 1.761377 1.527069 1.708770 1.973206 1.748278 1.388906 1.393936 1.566883 1.463793 1.660546 1.514411 1.558373 1.653124 1.490650 1.287929 1.717136 1.616722 1.766277 2.011043 2.473568 1.390371 1.825889 1.869803 2.143984 2.306076 2.439764 2.106480 2.140758 2.033570 1.839898 2.244517 2.470144 2.081296 2.904470 2.510761 2.361302 2.036589 2.619945 2.683704 2.006616 2.849472 2.445563 2.970690 2.494433 2.335380 2.829598 2.228851 2.616394 2.097543 2.514695 2.193039 2.216333 2.235053 2.452163 2.454823 2.526276 2.350095 2.638458 2.730627 2.631916 2.709048 2.716313 2.586286 2.798445 2.734485 2.957149 2.762405 3.071174 2.667844 2.686276 2.742547 2.850851 2.934296 2.840151 2.931810 2.816943 2.864475 2.802146 2.872874 2.878928 2.798844 2.741284 2.607121 2.723825 2.723703 2.741115 2.814868 2.872415 2.897194 2.953937 3.073050 3.187741 3.252968 3.188962 4.033095 4.130601 3.878815 4.463916 4.381850 4.441628 5.202552 5.171261 11.471306 11.514497 11.537475 25.401569 57.407411 57.402836 57.407049 57.401362 57.393604 57.402721 57.393256 57.384693 57.394877 80.071183 80.072372 80.070872 80.069993 80.069512 105.855613 105.851223 105.846010 105.845296 431.403092 1.260969773978D+03 PT25593.700S 2017-08-27T13:10:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H 1.306298 -0.219555 -0.678151 -0.698660 -0.601323 -0.108994 -0.047816 0.013927 -0.035830 -0.625506 0.093087 -0.447863 0.139450 -0.764407 -0.105286 -0.289210 -0.577337 0.143530 -0.403514 0.204527 0.222708 0.268969 0.228603 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.47465 -18.78778 -18.77687 -18.74359 -18.72214 -14.09445 -14.05032 -14.04640 -14.02821 -14.02421 -10.02291 -10.00720 -9.99465 -9.99273 -9.97512 -9.96333 -9.96326 -9.95854 -9.90327 -6.44564 -4.66298 -4.66205 -4.65982 -0.98363 -0.95770 -0.94245 -0.93369 -0.89723 -0.88813 -0.85140 -0.84841 -0.82339 -0.73925 -0.72715 -0.66999 -0.64692 -0.63583 -0.62311 -0.58296 -0.56667 -0.54344 -0.53791 -0.51114 -0.49091 -0.48858 -0.47955 -0.46369 -0.44881 -0.44453 -0.43150 -0.42630 -0.41558 -0.41165 -0.40224 -0.38860 -0.37760 -0.37055 -0.35781 -0.35255 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-0.081005 -0.278642 -0.050611 -0.600025 0.005164 -0.461605 0.286098 -0.699896 -0.105277 -0.215037 -0.566572 0.171816 -0.269635 0.253414 0.225321 0.330067 0.215498 0.238976 0.228632 0.277279 0.283225 0.251798 0.262289 0.352404 0.342063 0.455065 0.387672 0.00000 1.83957456e+00 8.05922007e-01 -1.15093473e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6757 2.0484 -2.9254 5.8836 -111.4851 -111.2881 -129.6253 -3.0897 3.3396 1.7612 5.9810 6.1781 -12.1591 -3.0897 3.3396 1.7612 269.8262 -16.9391 -56.2684 16.7243 -33.8090 -58.3969 67.7258 16.4860 3.6442 11.5089 -4614.9276 -1773.4161 -704.8986 -141.3589 232.1061 206.8497 -30.7087 498.4044 1.1459 -1184.5239 -1023.3200 -430.9464 -14.3830 127.9714 -21.9802 0 -1266.065049 7.419E-9 2.135E-5 4.4467605,4.5932589,-9.0400194,-2.2971046,2.4829437,1.309395 C01 [X(C9H14N5O4P1)] 1.8395746 0.805922 -1.1509347 @ -0.000090503 0.000037185 0.000009717 -0.000025589 0.000031415 0.000016383 0.000127615 0.000008983 -0.000002843 0.000025960 0.000004604 0.000009145 0.000009489 -0.000007520 -0.000008753 -0.000006804 -0.000037460 0.000021885 0.000005960 0.000013591 0.000000879 0.000009328 0.000008231 -0.000002299 0.000003112 -0.000004057 -0.000001982 0.000005375 -0.000000055 0.000006921 0.000020379 -0.000021780 -0.000022500 -0.000003135 0.000014901 0.000017172 -0.000003867 -0.000002789 -0.000011178 0.000003695 0.000003216 0.000003086 -0.000011978 -0.000001735 0.000003954 0.000019443 -0.000003246 -0.000016818 0.000006116 -0.000048003 0.000023598 0.000003370 0.000015929 -0.000002756 -0.000012911 0.000005713 0.000003675 -0.000000418 -0.000002979 0.000002000 0.000005963 -0.000005489 -0.000001958 -0.000007419 -0.000006948 -0.000006373 0.000000587 0.000004932 0.000001669 -0.000000929 0.000000845 0.000000560 -0.000001223 -0.000003710 0.000003146 -0.000001303 -0.000005502 0.000012419 -0.000003286 0.000000923 -0.000011328 0.000013169 0.000007533 -0.000010665 -0.000003314 0.000001489 -0.000003240 0.000000340 0.000000578 0.000003476 -0.000001108 0.000001548 -0.000000102 -0.000070322 -0.000015536 -0.000030345 -0.000015790 0.000005196 -0.000006546 273.1011609999999 AuxInfo=1/0/N:14,12,19,16,17,11,15,18,13,10,9,8,7,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,17.1,19.4/rA:33P4OOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s6s8;s11;s7s13;s6s7;s1s2;s9s10s15;s8s9;s11;s12;s12;s14;s14;s14;s16;s17;s17;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000122767 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H14N5O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1011609999999 0 1 AuxInfo=1/0/N:14,12,19,16,17,11,15,18,13,10,9,8,7,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,17.1,19.4/rA:33P4OOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s6s8;s11;s7s13;s6s7;s1s2;s9s10s15;s8s9;s11;s12;s12;s14;s14;s14;s16;s17;s17;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11427.inp" -scrdir="/scratch/" chk=000122767-Freq.chk nprocshared=8 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 000122767 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 31 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000070 0.037864 0.011532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.298907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.0462150930 226 524 226 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:14,12,19,16,17,11,15,18,13,10,9,8,7,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,17.1,19.4/rA:33P4OOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s6s8;s11;s7s13;s6s7;s1s2;s9s10s15;s8s9;s11;s12;s12;s14;s14;s14;s16;s17;s17;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824319 0.000000 1.689136 3.532306 0.000000 1.735280 4.064493 2.698615 0.000000 1.602573 3.390859 2.777697 2.844675 0.000000 4.383125 3.767786 3.915974 6.083565 4.240286 0.000000 6.563044 5.982607 5.802722 8.218526 6.347861 2.303508 0.000000 3.754793 4.660315 2.531280 5.121668 3.947638 2.505403 3.637153 0.000000 6.110642 7.013895 4.723133 7.294595 6.211089 4.118918 3.777198 2.441844 0.000000 7.934799 8.216264 6.697860 9.322859 7.856538 4.686995 3.090657 4.208712 2.359214 0.000000 3.279841 1.486197 3.294438 4.769477 3.800560 2.533949 4.630235 3.665174 5.845722 6.863986 0.000000 3.471814 2.431850 3.541724 5.181631 3.329951 1.478031 3.721983 3.174410 5.278667 6.130567 1.559053 0.000000 4.445079 4.579847 3.523121 6.017307 4.426966 1.394453 2.329193 1.368860 2.747279 3.701918 3.353105 2.574173 0.000000 4.758226 2.431502 4.692194 6.134602 5.284478 3.197714 4.785469 4.769882 6.635514 7.254849 1.530150 2.577212 4.173805 0.000000 5.862368 5.839607 4.863361 7.414184 5.763991 2.245252 1.404950 2.465528 2.417684 2.442623 4.508277 3.691712 1.421420 5.002424 0.000000 5.775334 4.841018 5.295435 7.483415 5.529677 1.407246 1.345047 3.583401 4.520809 4.339743 3.567766 2.580498 2.235126 3.709070 2.164404 0.000000 1.903746 1.452637 2.854027 2.722493 2.989844 4.587793 6.843306 4.722463 7.123485 8.676722 2.491157 3.383086 5.051480 3.626574 6.424164 5.844175 0.000000 6.574446 6.969940 5.344043 7.964002 6.544440 3.581549 2.583268 2.846537 1.379608 1.362919 5.667869 4.958265 2.431242 6.228574 1.425789 3.573877 7.356376 0.000000 4.813705 5.983737 3.399446 5.942324 5.026039 3.651320 4.106799 1.369634 1.356744 3.590890 4.969947 4.515266 2.294077 5.973884 2.720633 4.457021 5.926985 2.352380 0.000000 3.025166 2.131577 2.551122 4.393878 3.878131 2.733424 4.700652 3.076164 5.224842 6.484349 1.109189 2.197890 3.079890 2.186299 4.285481 3.888209 2.521801 5.242891 4.272815 0.000000 4.258951 2.747232 4.579815 5.930398 3.889564 2.100547 3.983505 4.191442 6.147194 6.714419 2.181858 1.104057 3.411435 2.717083 4.297365 2.681420 3.945068 5.657120 5.498012 3.095654 0.000000 2.740542 2.572808 3.074190 4.463699 2.281095 2.117678 4.335581 3.036771 5.289246 6.425393 2.203464 1.106812 2.811062 3.512620 4.068340 3.340591 3.143247 5.182060 4.368686 2.618669 1.779850 0.000000 5.411544 3.406866 5.060928 6.867638 5.867415 2.898477 4.007685 4.601516 6.134612 6.470761 2.184674 2.819876 3.800943 1.105706 4.354492 3.083082 4.536199 5.568690 5.679149 2.582876 2.987029 3.876529 0.000000 5.056910 2.733669 4.952612 6.202879 5.848443 4.152911 5.679703 5.368498 7.210254 7.936186 2.177857 3.532157 4.952270 1.102893 5.794967 4.707503 3.672499 6.911613 6.501275 2.493245 3.760710 4.353292 1.789797 0.000000 5.243738 2.620465 5.461744 6.629105 5.549349 3.661428 5.199539 5.553273 7.451023 7.927140 2.172695 2.854366 4.846726 1.104713 5.625131 3.987092 4.006556 6.945567 6.812914 3.097286 2.552723 3.763225 1.797963 1.787151 0.000000 6.301653 4.944375 6.042061 8.021146 5.985801 2.181176 2.161646 4.582546 5.603939 5.251634 3.803998 2.870901 3.270567 3.643954 3.224577 1.088028 6.131638 4.609597 5.527747 4.370432 2.544377 3.729591 3.050200 4.684121 3.631211 0.000000 2.475718 2.049892 3.761551 2.809402 3.314549 5.501898 7.786710 5.729032 8.150337 9.711162 3.393914 4.180450 6.050665 4.372813 7.427747 6.718048 1.100242 8.388026 6.931673 3.587945 4.547044 3.852975 5.373604 4.360774 4.539230 6.903054 0.000000 2.448701 2.137700 2.858818 2.892339 3.840343 4.993621 7.128156 4.860673 7.136116 8.754257 2.804759 3.988503 5.295842 3.733253 6.624252 6.233845 1.106579 7.449665 5.943995 2.481006 4.663283 3.905801 4.580208 3.496471 4.313667 6.590963 1.813066 0.000000 4.791326 6.385084 3.306147 5.631131 5.135402 4.569798 5.198361 2.093855 2.091073 4.448542 5.540819 5.230457 3.280435 6.648100 3.813592 5.492663 6.078287 3.328636 1.093032 4.736424 6.263044 4.937327 6.464719 7.069100 7.523346 6.547818 7.035549 6.012938 0.000000 8.449012 8.437502 7.314389 9.928262 8.302237 4.784553 2.800236 4.819321 3.285931 1.018535 7.048762 6.261259 4.053219 7.271129 2.652065 4.138647 9.050932 2.068654 4.415747 6.800461 6.698741 6.670544 6.406428 7.999889 7.848301 4.905356 10.069546 9.173773 5.349522 0.000000 8.515293 9.014426 7.188221 9.797313 8.476687 5.590038 4.106154 4.766222 2.540926 1.018554 7.686689 7.001049 4.491632 8.131738 3.354784 5.337364 9.366082 2.060517 3.890354 7.215698 7.642751 7.221928 7.364725 8.759364 8.853161 6.265762 10.408384 9.390353 4.559169 1.772787 0.000000 2.442851 3.862549 1.102077 3.706507 3.016335 3.130911 4.826130 1.436213 3.708828 5.628819 3.243222 3.129991 2.506291 4.589294 3.811140 4.458251 3.565196 4.269679 2.417071 2.536941 4.212032 2.743040 4.742148 5.027455 5.375584 5.308751 4.536723 3.672659 2.564001 6.242713 6.143483 0.000000 2.331472 4.945328 2.967995 0.989812 3.154255 6.533373 8.559670 5.255158 7.241755 9.381713 5.517913 5.775551 6.291514 6.935888 7.642273 7.937477 3.659129 8.042506 5.891391 5.063592 6.571662 4.972088 7.591583 7.047932 7.470815 8.556246 3.783274 3.795071 5.429902 10.056827 9.771554 3.890151 0.000000 C9H14N5O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:14,12,19,16,17,11,15,18,13,10,9,8,7,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,17.1,19.4/rA:33P4OOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s6s8;s11;s7s13;s6s7;s1s2;s9s10s15;s8s9;s11;s12;s12;s14;s14;s14;s16;s17;s17;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5862873 0.2225848 0.1771768 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= 10731 NPrTT= 54396 LenC2= 9505 LenP2D= 30393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.53D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1265.55088118608 -1264.92615350032 0.624727685760 -1265.61436614254 -0.688212642227 -1265.96910633277 -0.354740190226 -1266.01859764238 -0.049491309616 -1266.06181856967 -0.043220927285 -1266.06474855694 -0.002929987268 -1266.06503922320 -0.000290666260 -1266.06506979847 -0.000030575271 -1266.06507689497 -0.000007096500 -1266.06499218829 0.000084706676 -1266.06498485905 0.000007329244 -1266.06499299191 -0.000008132858 -1266.06499315205 -0.000000160145 -1266.06499320767 -0.000000055616 -1266.06499321148 -0.000000003816 -1266.06499321197 -0.000000000486 -1266.06499321204 -0.000000000069 -1266.06499321203 0.000000000004 -1266.06499321 19 1.260969843173e+03 -6.303933900580e+03 2.111852849101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023534. IVT= 175380 IEndB= 175380 NGot= 2818572288 MDV= 2489397183 LenX= 2489397183 LenY= 2489345666 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858029. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.24D+02 1.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.94D+02 2.16D+00. 99 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.37D-01 9.04D-02. 99 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.07D-04 1.32D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.09D-08 1.96D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.33D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.10D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.833 -3.032 179.327 -1.144 13.203 107.305 410.552 -9.683 339.049 -6.125 51.633 210.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1980.100S 2017-08-27T13:14:42.000+02:00 -76.47465 -18.78778 -18.77688 -18.74359 -18.72214 -14.09443 -14.05031 -14.04640 -14.02821 -14.02421 -10.02290 -10.00720 -9.99465 -9.99274 -9.97513 -9.96332 -9.96326 -9.95854 -9.90328 -6.44565 -4.66299 -4.66205 -4.65982 -0.98363 -0.95770 -0.94245 -0.93369 -0.89723 -0.88813 -0.85140 -0.84841 -0.82339 -0.73925 -0.72715 -0.66999 -0.64692 -0.63583 -0.62311 -0.58296 -0.56667 -0.54344 -0.53791 -0.51113 -0.49091 -0.48857 -0.47955 -0.46369 -0.44881 -0.44453 -0.43151 -0.42630 -0.41558 -0.41165 -0.40223 -0.38860 -0.37760 -0.37055 -0.35781 -0.35255 -0.34452 -0.33370 -0.32325 -0.31739 -0.29372 -0.27842 -0.27456 -0.27051 -0.26803 -0.25671 -0.24798 -0.23554 -0.23023 -0.22412 -0.21973 -0.20824 -0.09087 -0.06446 -0.03515 -0.01539 0.00294 0.04188 0.05021 0.05896 0.06712 0.07133 0.07759 0.07852 0.08696 0.09038 0.09340 0.10270 0.10615 0.11600 0.12438 0.12777 0.13543 0.14701 0.15423 0.15857 0.16332 0.17777 0.18456 0.18717 0.19543 0.20909 0.21573 0.22506 0.22674 0.24001 0.24466 0.24955 0.26030 0.26321 0.27268 0.27513 0.28403 0.29128 0.29696 0.30479 0.31279 0.31841 0.32519 0.33216 0.34292 0.35792 0.36513 0.37207 0.37981 0.38764 0.39798 0.40737 0.41149 0.41598 0.43406 0.44485 0.45369 0.46121 0.47194 0.48368 0.49626 0.50497 0.51475 0.53822 0.54484 0.56404 0.58065 0.59502 0.60364 0.60699 0.63022 0.64106 0.64894 0.66408 0.67192 0.69542 0.71221 0.72193 0.72953 0.75990 0.77388 0.78374 0.80536 0.81002 0.81740 0.81872 0.83653 0.84401 0.85875 0.87734 0.89132 0.91216 0.91957 0.93362 0.93826 0.95934 0.97597 0.99323 1.01558 1.03477 1.04813 1.05928 1.07219 1.07717 1.09520 1.11886 1.13127 1.15074 1.16944 1.18930 1.20891 1.22108 1.26072 1.31882 1.32556 1.35191 1.39801 1.44853 1.45100 1.49670 1.51891 1.54064 1.67737 1.74844 4.67490 4.69535 4.72332 6.24380 22.32247 22.42712 22.45787 22.48238 22.52563 22.54844 22.60914 22.63100 22.68256 31.42601 31.45223 31.49532 31.52034 31.53932 41.43656 41.48948 41.50800 41.57148 166.59494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H 1.225589 -0.245167 -0.742786 -0.686352 -0.645296 -0.144577 -0.081010 -0.278586 -0.050587 -0.600094 0.005170 -0.461415 0.286199 -0.699973 -0.105200 -0.215060 -0.566618 0.171828 -0.269688 0.253397 0.225247 0.330060 0.215511 0.238989 0.228655 0.277265 0.283220 0.251776 0.262328 0.352403 0.342059 0.455038 0.387674 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 P O O O O N N N N N C C C C C C C C C 1.225589 -0.245167 -0.287748 -0.298678 -0.645296 -0.144577 -0.081010 -0.278586 -0.050587 0.094368 0.258567 0.093892 0.286199 -0.016819 -0.105200 0.062205 -0.031621 0.171828 -0.007360 0.00000 2.00223994e+00 7.95268103e-01 -8.46138021e-01 2.26832792e+02 -3.03186272e+00 1.79326693e+02 -1.14396868e+00 1.32032453e+01 1.07304617e+02 -9.4930 -5.4533 0.0012 0.0013 0.0013 4.4617 39.7281 45.3047 76.0208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6672 45.2820 76.0123 90.9925 99.9903 128.8893 133.4306 142.8634 155.4487 185.2673 206.7185 212.5938 229.6153 246.1396 267.4405 285.3578 305.7323 311.6844 331.2672 345.3461 363.0850 393.6614 424.4982 506.6791 527.2727 539.0079 548.8484 558.3179 567.1070 585.1363 637.3806 645.4021 668.5700 691.5095 709.7238 746.2431 789.9206 798.1175 808.8462 827.5519 876.5407 892.5882 912.5907 918.3644 930.6996 966.9083 998.9058 1021.1511 1032.3445 1037.8869 1056.8867 1079.6112 1132.3622 1157.0808 1181.3929 1191.2178 1226.8313 1232.6341 1242.1030 1295.2212 1308.7050 1309.9868 1333.0500 1333.7689 1349.7139 1371.2155 1379.0659 1393.6352 1401.9236 1410.7124 1424.5671 1440.7100 1461.2211 1473.0607 1479.5647 1492.9107 1551.8363 1584.9530 1638.9619 1859.4736 2984.6487 2988.4516 2989.2118 3004.0461 3072.5289 3085.5258 3100.3498 3122.1142 3179.7024 3234.8704 3533.6398 3605.6650 3687.0538 6.2935 6.0648 3.9820 6.8351 5.3270 6.8430 1.7133 5.7456 5.9726 4.0788 1.2646 3.0896 3.1969 2.9070 3.7627 3.5195 3.6964 5.3760 5.2088 4.8952 6.9490 3.8607 2.9413 3.5121 8.8844 4.1756 2.2336 1.3543 1.2221 5.3570 5.7570 4.1250 8.8555 7.9411 6.6210 6.6532 5.8632 2.7314 6.2660 1.6664 2.8153 6.3749 1.4093 1.7649 1.4353 2.3804 1.3471 5.0519 4.6688 4.6781 2.6723 2.2174 2.1368 1.7470 1.6780 1.9288 1.3330 1.7202 1.9951 3.8127 1.3768 1.6607 1.6105 1.8311 1.4487 1.8170 1.2324 1.3208 6.5883 1.0961 1.4540 2.4727 1.0487 1.1346 1.7904 1.4567 6.1957 1.7969 2.9236 1.1535 1.0685 1.0450 1.0759 1.0618 1.1001 1.0990 1.1001 1.1017 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