Gaussian 09 GINC-KIMIK2019 CBGUSER 000211812 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1212999999999 0 1 AuxInfo=1/0/N:14,15,16,10,13,9,8,12,11,6,5,4,7,1,2,3/E:(2,3)(15,16)/CRV:5.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1/rA:30O1O1O1NNN2NC3CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s8;s4s6s7;s1s5s9;s6s8;s10;s5;s5;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22369.inp" -scrdir="/scratch/" chk=000211812.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211812 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 13 14 14 14 15 15 15 16 16 16 12 7 7 8 9 11 12 15 16 11 13 11 10 13 12 17 18 14 19 20 21 22 23 24 25 26 27 28 29 30 1.2268 1.2086 1.2335 1.3886 1.4663 1.4224 1.3791 1.483 1.4757 1.3694 1.3676 1.4558 1.4839 1.4229 1.5403 1.1264 1.1203 1.5266 1.1218 1.1129 1.0793 1.0976 1.0976 1.0957 1.1023 1.1023 1.1097 1.1037 1.105 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 12 12 15 11 2 2 3 4 4 10 4 4 4 12 12 17 8 8 8 14 14 19 4 4 6 1 1 5 6 6 8 10 10 10 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 11 11 15 16 16 13 3 11 11 10 13 13 12 17 18 17 18 18 14 19 20 19 20 20 6 7 7 5 9 9 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 126.5091 106.5662 126.9057 118.9935 125.3072 115.5472 106.2044 124.3426 119.229 116.4277 125.3345 106.0995 128.5578 110.8567 110.0949 109.7233 112.4161 107.486 106.0973 111.3924 110.9859 109.3215 110.3784 110.0963 104.4415 110.4011 126.086 123.4726 120.9461 119.8356 119.1676 110.7283 122.2221 127.0494 111.6989 110.7438 112.0563 107.4049 107.3916 107.3062 110.8436 110.5115 110.4316 109.1166 107.9614 107.8873 110.5885 111.1501 112.0104 108.2194 107.2885 107.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 8 8 8 11 11 11 8 8 9 9 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 13 13 11 11 2 2 3 3 4 4 4 13 13 13 4 4 10 10 4 4 17 17 18 18 8 8 8 19 19 19 20 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 11 11 13 13 11 11 11 11 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 13 10 13 12 17 18 12 17 18 6 7 6 7 1 9 1 9 25 26 27 25 26 27 28 29 30 28 29 30 4 7 8 21 4 6 4 6 14 19 20 14 19 20 6 21 6 21 1 5 1 5 1 5 22 23 24 22 23 24 22 23 24 -2.2621 178.7066 179.2428 0.2115 -72.3127 162.6642 46.2535 105.8833 -19.1398 -135.5505 -0.2008 -177.9457 -178.6881 3.567 -2.9704 179.6212 -178.2771 4.3144 -118.742 120.1547 0.8589 57.0139 -64.0894 176.6148 -139.2971 100.4753 -19.6757 45.2525 -74.9752 164.8738 0.1007 177.916 0.0367 -179.8349 -170.6304 11.9036 9.0719 -168.394 -88.5317 34.8916 149.5709 90.278 -146.2987 -31.6193 -0.1602 179.7038 -179.1495 0.7144 75.4211 -107.1411 -160.8764 16.5614 -44.4906 132.9472 -58.7987 -178.466 61.7538 177.4329 57.7656 -62.0146 62.6488 -57.0185 -176.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7160 LenP2D= 23873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.97D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00197 0.00399 0.00447 0.00462 0.00722 0.01061 0.01167 0.01353 0.01686 0.01899 0.02136 0.02208 0.03772 0.03955 0.04198 0.04700 0.05471 0.05552 0.05632 0.06491 0.07166 0.07264 0.07430 0.07532 0.08008 0.09009 0.09703 0.09900 0.12997 0.13349 0.15779 0.15877 0.15970 0.16003 0.16027 0.16063 0.16089 0.16160 0.16294 0.16986 0.21632 0.22638 0.23863 0.24442 0.24983 0.25027 0.25440 0.25828 0.26472 0.27018 0.29490 0.29964 0.31107 0.31479 0.32030 0.32313 0.32555 0.32893 0.33159 0.33269 0.33384 0.33463 0.33907 0.33947 0.34002 0.34057 0.34318 0.34990 0.35645 0.36161 0.36886 0.37149 0.40305 0.44088 0.45926 0.48815 0.50581 0.51194 0.55128 0.72248 0.92187 0.96171 1.06792 RFO step: Lambda=-8.63469560D-08. 1 2 0.00085421 0.00000076 0.00000074 0.00000028 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 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 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 2.40682 2.42623 2.47973 2.64337 2.78683 2.66438 2.60679 2.79212 2.79924 2.55056 2.61103 2.72116 2.83934 2.67016 2.93287 2.06898 2.08616 2.93787 2.08776 2.08760 2.05539 2.08644 2.08719 2.08979 2.08977 2.08951 2.07891 2.09089 2.08127 2.08334 2.16999 1.85241 2.25742 2.06839 2.16919 2.04514 1.83196 2.15453 2.07423 2.05442 2.17377 1.83996 2.26922 1.93684 1.89665 1.88080 1.97683 1.86536 1.90472 1.98209 1.91109 1.87398 1.93734 1.90060 1.85315 1.95643 2.17974 2.14697 2.15344 2.07648 2.05176 1.94381 2.11557 2.22375 1.93701 1.92198 1.95456 1.88960 1.87713 1.88126 1.92614 1.92706 1.89245 1.90119 1.90448 1.91236 1.95307 1.88974 1.93982 1.87817 1.91480 1.88579 -0.08523 3.07798 3.13721 0.01724 -1.48221 2.61634 0.55453 1.55890 -0.62574 -2.68754 -0.01905 3.13232 -3.07431 0.07707 0.00878 -3.07311 -3.09875 0.10256 -2.03741 2.14291 0.04766 1.07254 -1.03033 -3.12557 -1.19809 3.01800 0.94936 1.97716 -0.08994 -2.15857 0.01215 -3.13902 -0.00059 3.13099 3.13338 0.00260 -0.00715 -3.13793 -1.41797 0.75838 2.76312 1.69641 -2.41043 -0.40569 -0.01082 3.14155 -3.12916 0.02321 0.75901 -2.43957 2.89783 -0.30075 -1.28719 1.79741 -1.02530 -3.11741 1.07276 3.09574 1.00363 -1.08939 1.06170 -1.03040 -3.12342 0.00005 0.00000 0.00004 -0.00001 -0.00003 -0.00006 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00001 -0.00007 0.00003 -0.00010 0.00007 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00006 0.00006 0.00005 -0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00004 -0.00005 0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00007 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00003 -0.00012 0.00003 0.00007 -0.00005 -0.00007 0.00015 0.00003 0.00004 0.00002 -0.00006 -0.00001 -0.00001 0.00001 -0.00007 0.00013 -0.00006 0.00005 0.00002 -0.00009 -0.00010 -0.00008 0.00006 0.00018 -0.00001 -0.00006 -0.00006 -0.00001 0.00006 0.00007 -0.00005 -0.00002 0.00000 0.00004 -0.00004 -0.00010 0.00003 0.00002 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00004 -0.00002 -0.00011 0.00011 0.00005 -0.00007 -0.00035 -0.00021 -0.00011 0.00003 0.00014 0.00003 0.00009 -0.00017 -0.00028 -0.00021 -0.00004 -0.00010 0.00023 0.00017 0.00055 0.00046 -0.00042 -0.00050 0.00023 0.00014 0.00015 0.00112 0.00103 0.00105 -0.00062 -0.00076 -0.00060 -0.00157 -0.00171 -0.00156 0.00003 0.00008 -0.00001 -0.00008 -0.00068 -0.00074 -0.00058 -0.00064 0.00067 0.00078 0.00070 0.00049 0.00060 0.00052 -0.00002 0.00006 0.00013 0.00021 -0.00005 0.00003 0.00010 0.00019 0.00004 0.00012 0.00002 0.00006 -0.00001 0.00005 0.00009 0.00003 0.00003 0.00007 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00001 -0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00008 0.00003 -0.00009 -0.00002 -0.00005 0.00003 0.00003 -0.00009 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00005 -0.00001 0.00006 0.00010 -0.00015 -0.00001 -0.00010 -0.00002 -0.00010 0.00020 0.00026 0.00020 0.00020 0.00027 0.00020 0.00009 0.00001 0.00008 0.00001 0.00028 0.00035 0.00001 0.00008 -0.00020 -0.00015 -0.00018 0.00005 0.00010 0.00007 -0.00115 -0.00121 -0.00099 -0.00142 -0.00148 -0.00126 -0.00003 0.00004 -0.00004 0.00001 -0.00109 -0.00117 -0.00120 -0.00128 -0.00024 -0.00018 -0.00017 -0.00013 -0.00007 -0.00006 0.00009 0.00004 0.00000 -0.00005 -0.00011 -0.00017 -0.00015 -0.00021 -0.00012 -0.00019 -0.00012 -0.00011 -0.00013 -0.00021 -0.00020 -0.00022 -0.00021 -0.00020 -0.00022 0.00005 0.00001 0.00004 -0.00004 -0.00004 -0.00002 0.00004 -0.00003 0.00000 -0.00001 -0.00007 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00006 0.00002 0.00002 -0.00002 -0.00010 0.00016 0.00002 0.00004 0.00003 -0.00007 0.00001 -0.00002 0.00000 -0.00008 0.00013 -0.00004 0.00001 0.00002 -0.00004 -0.00001 -0.00005 -0.00003 0.00017 -0.00006 -0.00003 -0.00002 -0.00010 0.00012 0.00006 -0.00004 -0.00002 -0.00001 0.00007 -0.00007 -0.00013 0.00004 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00009 -0.00007 -0.00012 0.00016 0.00015 -0.00021 -0.00036 -0.00031 -0.00012 -0.00007 0.00033 0.00029 0.00029 0.00003 -0.00001 -0.00001 0.00005 -0.00008 0.00031 0.00018 0.00083 0.00081 -0.00041 -0.00043 0.00003 -0.00001 -0.00002 0.00118 0.00113 0.00112 -0.00176 -0.00197 -0.00160 -0.00299 -0.00319 -0.00282 0.00000 0.00012 -0.00004 -0.00007 -0.00177 -0.00191 -0.00178 -0.00192 0.00043 0.00060 0.00053 0.00036 0.00053 0.00046 0.00007 0.00010 0.00013 0.00015 -0.00016 -0.00014 -0.00005 -0.00003 -0.00008 -0.00006 -0.00011 -0.00005 -0.00014 -0.00016 -0.00011 -0.00019 -0.00019 -0.00013 -0.00022 2.40687 2.42624 2.47977 2.64333 2.78679 2.66436 2.60683 2.79209 2.79924 2.55056 2.61097 2.72120 2.83936 2.67019 2.93288 2.06896 2.08615 2.93790 2.08777 2.08760 2.05540 2.08645 2.08720 2.08980 2.08976 2.08950 2.07892 2.09092 2.08126 2.08333 2.16993 1.85243 2.25744 2.06836 2.16908 2.04530 1.83199 2.15456 2.07427 2.05435 2.17379 1.83994 2.26921 1.93676 1.89677 1.88076 1.97684 1.86538 1.90468 1.98208 1.91104 1.87396 1.93751 1.90054 1.85312 1.95641 2.17964 2.14709 2.15350 2.07644 2.05174 1.94381 2.11564 2.22368 1.93688 1.92201 1.95462 1.88960 1.87714 1.88127 1.92614 1.92709 1.89244 1.90121 1.90445 1.91237 1.95316 1.88968 1.93970 1.87833 1.91495 1.88558 -0.08559 3.07767 3.13709 0.01717 -1.48188 2.61663 0.55482 1.55893 -0.62575 -2.68755 -0.01901 3.13224 -3.07400 0.07725 0.00961 -3.07229 -3.09915 0.10213 -2.03738 2.14290 0.04764 1.07372 -1.02919 -3.12445 -1.19985 3.01602 0.94777 1.97417 -0.09313 -2.16139 0.01214 -3.13890 -0.00064 3.13092 3.13161 0.00069 -0.00892 -3.13985 -1.41754 0.75898 2.76364 1.69677 -2.40990 -0.40523 -0.01075 -3.14154 -3.12903 0.02336 0.75885 -2.43971 2.89778 -0.30078 -1.28728 1.79735 -1.02541 -3.11746 1.07263 3.09558 1.00353 -1.08958 1.06151 -1.03054 -3.12364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.003827 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247069e-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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 13 14 14 14 15 15 15 16 16 16 12 7 7 8 9 11 12 15 16 11 13 11 10 13 12 17 18 14 19 20 21 22 23 24 25 26 27 28 29 30 1.2736 1.2839 1.3122 1.3988 1.4747 1.4099 1.3795 1.4775 1.4813 1.3497 1.3817 1.44 1.5025 1.413 1.552 1.0949 1.1039 1.5547 1.1048 1.1047 1.0877 1.1041 1.1045 1.1059 1.1059 1.1057 1.1001 1.1064 1.1014 1.1025 -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 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 8 8 9 12 12 15 11 2 2 3 4 4 10 4 4 4 12 12 17 8 8 8 14 14 19 4 4 6 1 1 5 6 6 8 10 10 10 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 11 11 15 16 16 13 3 11 11 10 13 13 12 17 18 17 18 18 14 19 20 19 20 20 6 7 7 5 9 9 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 124.3314 106.1355 129.3409 118.5099 124.2852 117.1778 104.9638 123.4454 118.8449 117.7097 124.5479 105.4217 130.0165 110.9726 108.6699 107.762 113.2643 106.8771 109.1326 113.5656 109.4973 107.3712 111.0014 108.8963 106.1775 112.0953 124.8899 123.0123 123.383 118.9734 117.5572 111.3724 121.2132 127.4115 110.9824 110.1211 111.9879 108.266 107.5517 107.7881 110.3599 110.4125 108.4297 108.9301 109.1189 109.5702 111.9028 108.2744 111.1434 107.611 109.71 108.0478 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 8 8 8 11 11 11 8 8 9 9 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 13 13 11 11 2 2 3 3 4 4 4 13 13 13 4 4 10 10 4 4 17 17 18 18 8 8 8 19 19 19 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 11 11 13 13 11 11 11 11 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 10 13 10 13 12 17 18 12 17 18 6 7 6 7 1 9 1 9 25 26 27 25 26 27 28 29 30 28 29 30 4 7 8 21 4 6 4 6 14 19 20 14 19 20 6 21 6 21 1 5 1 5 1 5 22 23 24 22 23 24 22 23 -4.8834 176.3554 179.749 0.9878 -84.9244 149.9051 31.7724 89.3184 -35.8521 -153.9848 -1.0917 179.4689 -176.1447 4.4159 0.5028 -176.0761 -177.5451 5.8761 -116.7349 122.7796 2.7308 61.452 -59.0335 -179.0823 -68.6454 172.9185 54.3946 113.2829 -5.1532 -123.6771 0.6959 -179.8525 -0.034 179.3926 179.5293 0.1487 -0.4095 -179.7901 -81.2437 43.4521 158.3151 97.197 -138.1073 -23.2443 -0.62 -180.0025 -179.2877 1.3297 43.4883 -139.7769 166.0336 -17.2316 -73.7508 102.984 -58.7455 -178.6142 61.4647 177.3726 57.5039 -62.4172 60.831 -59.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,10,13,9,8,12,11,6,5,4,7,1,2,3/E:(2,3)(15,16)/CRV:5.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1/rA:30O1O1O1NNN2NC3CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s8;s4s6s7;s1s5s9;s6s8;s10;s5;s5;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.146808 0.000000 4.914017 2.159679 0.000000 3.069047 3.625155 2.848506 0.000000 2.268733 5.193112 3.765561 3.431862 0.000000 5.050388 2.811785 3.551737 2.292692 5.220103 0.000000 5.087481 1.208555 1.233526 2.565497 4.241802 2.488681 0.000000 3.317158 4.538795 4.172289 1.388610 4.371391 2.296174 3.666737 0.000000 2.399541 4.351927 2.832988 1.466252 2.518971 3.709532 3.161180 2.549673 0.000000 3.058127 5.994508 5.382912 2.552146 4.790124 3.737600 5.055416 1.483859 3.119666 0.000000 4.288523 2.301762 2.288957 1.422398 4.112003 1.369393 1.455776 2.253392 2.584165 3.695879 0.000000 1.226793 5.164337 3.766758 2.476007 1.379146 4.541621 4.079217 3.226683 1.540305 3.469147 3.534338 0.000000 4.572943 4.125516 4.456999 2.246955 5.337253 1.367560 3.592926 1.422925 3.678500 2.618906 2.188763 4.387890 0.000000 4.099084 6.711132 5.959230 3.362762 5.806533 4.510602 5.741034 2.486908 3.748305 1.526563 4.464982 4.438023 3.441597 0.000000 2.740457 6.391145 5.155796 4.695758 1.482973 6.345447 5.553226 5.412331 3.885291 5.619811 5.379263 2.466566 6.355582 6.751288 0.000000 3.645039 4.488050 2.965483 3.812375 1.475672 5.303740 3.670846 5.019891 2.987575 5.747909 4.061128 2.536167 5.772010 6.663900 2.502861 0.000000 3.311842 3.946791 2.042406 2.133939 2.666602 4.045471 2.761497 3.434856 1.126441 4.181958 2.733032 2.228154 4.344940 4.663816 4.141144 2.558563 0.000000 2.615049 5.246502 3.667817 2.124569 3.292936 4.351271 4.047309 2.803863 1.120335 2.935247 3.376427 2.159796 4.082993 3.148332 4.538610 3.882780 1.795506 0.000000 2.089561 6.332329 5.442206 2.768243 4.095108 4.405782 5.307705 2.157016 2.840190 1.121841 4.086464 2.766210 3.458530 2.186691 4.775355 5.237065 3.961682 2.626861 0.000000 3.646352 6.576215 6.231845 3.389400 5.474050 4.085636 5.758383 2.129145 4.104132 1.112928 4.337776 4.230846 2.802323 2.176355 6.114144 6.504540 5.177555 4.020119 1.766318 0.000000 5.332590 4.951309 5.499645 3.296027 6.290947 2.146918 4.569245 2.245071 4.691971 3.013013 3.220406 5.311808 1.079335 3.716236 7.205865 6.797054 5.407516 5.000186 3.971767 2.827244 0.000000 5.047775 6.727293 6.253295 3.757835 6.617135 4.362852 5.882263 2.758213 4.429440 2.184940 4.584436 5.282195 3.274548 1.097552 7.627220 7.353416 5.248547 3.929892 3.112063 2.551677 3.326762 0.000000 4.438137 7.775026 6.945722 4.333760 6.381633 5.546052 6.783894 3.439871 4.538547 2.173052 5.508134 5.004289 4.401998 1.097632 7.171635 7.376488 5.492177 3.828046 2.515069 2.501515 4.549389 1.769217 0.000000 4.071563 6.500282 5.476002 3.216530 5.538272 4.673578 5.452219 2.785478 3.298175 2.187969 4.357196 4.207293 3.858502 1.095709 6.609787 6.268924 4.060000 2.486355 2.560788 3.102819 4.347574 1.767516 1.766613 0.000000 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5.022127 3.376570 5.145537 3.546714 6.051839 3.903351 3.144419 5.650787 7.098108 2.908126 1.105037 3.171765 4.578889 5.658868 6.697108 6.634523 7.689220 7.877237 6.814423 2.744845 3.387476 3.860728 1.789413 0.000000 3.930124 3.990228 2.120067 3.427659 2.153006 4.949849 3.071542 4.762775 2.561016 5.584885 3.609067 2.715288 5.501074 6.303055 3.451217 1.109388 1.775806 3.392238 5.208672 6.458259 6.569494 6.919750 7.088737 5.779059 3.829085 3.733877 4.278363 1.782342 1.784697 0.000000 0.5716801 0.5127172 0.3075772 -14.05295 -14.01902 -10.01710 -10.00971 -9.97043 -9.96873 -9.93962 -9.93799 -9.93661 -9.91216 -9.89712 -1.17929 -1.00690 -0.99064 -0.96923 -0.87120 -0.85029 -0.76433 -0.72398 -0.70568 -0.66753 -0.64924 -0.63476 -0.58493 -0.55661 -0.54351 -0.51411 -0.50902 -0.49856 -0.47792 -0.46291 -0.45162 -0.43882 -0.43436 -0.42359 -0.41272 -0.40700 -0.39007 -0.37781 -0.37364 -0.37049 -0.36551 -0.35451 -0.34988 -0.34428 -0.32797 -0.30867 -0.28065 -0.27523 -0.26696 -0.25024 -0.23632 -0.22694 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85929 0.96535 0.84319 1.23097 1.08448 1.10577 0.43366 0.27398 0.33465 1.13261 0.85889 0.98632 0.91101 1.13203 1.01511 1.19856 0.32318 0.21765 0.36509 1.13255 0.85900 0.97234 0.92093 0.99488 1.35355 1.01837 0.26078 0.44476 0.29271 1.15924 0.83095 0.83305 0.71534 1.01630 0.98091 1.07397 0.18784 0.09415 0.30298 1.15922 0.83111 0.82515 0.67751 1.01316 0.99703 1.05989 0.18299 0.12339 0.26081 1.15985 0.83025 0.89628 0.74941 0.97815 1.05321 0.86433 0.19707 0.11442 0.17411 1.15946 0.83060 0.89870 0.54326 0.99147 1.00581 0.99760 0.14370 0.13359 0.19389 1.17443 0.81404 0.77052 0.30180 0.84327 0.91032 0.79858 -0.01175 -0.15139 0.08315 1.17422 0.81418 0.72531 0.72490 0.78012 0.98721 0.89691 0.07174 0.24408 0.12790 1.17417 0.81422 0.71675 0.68608 0.96756 0.83864 0.90348 0.21055 0.07278 0.14184 1.17423 0.81440 0.76822 0.24385 0.87453 0.78931 0.90605 0.15367 0.05552 0.14027 1.17447 0.81413 0.79083 0.20887 0.85084 0.83665 0.82718 0.06776 0.04196 0.10943 1.17432 0.81418 0.75928 0.53406 0.91572 0.83482 0.87100 0.20661 0.09849 0.22734 1.17423 0.81436 0.72788 0.67396 0.91916 0.90682 0.89240 0.21247 0.19378 0.16376 1.17424 0.81439 0.73206 0.70212 0.83809 0.97857 0.87210 0.13034 0.22105 0.15805 1.17424 0.81439 0.73288 0.71214 0.97029 0.80939 0.91206 0.19077 0.10731 0.18703 0.49214 0.23420 0.50188 0.24523 0.49323 0.20390 0.50742 0.26614 0.51649 0.20597 0.51320 0.25980 0.51309 0.25340 0.51564 0.27042 0.51144 0.25479 0.51142 0.25555 0.49989 0.21915 0.51135 0.26098 0.51046 0.24743 0.50543 0.23178 3.4320 3.4073 0.1212 4.8376 -87.4489 -104.6919 -94.3755 -16.7074 2.2165 5.2110 8.0565 -9.1865 1.1299 -16.7074 2.2165 5.2110 -15.2721 -28.8168 -78.6459 -25.2751 -23.2304 -30.5302 -25.2219 -11.2688 -35.0625 9.1690 -2189.8415 -2015.6943 -545.5971 -17.2722 5.5924 -15.5353 209.5561 4.5943 185.2351 -766.1727 -461.3860 -429.7476 37.4022 20.1159 23.3593 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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,10,13,9,8,12,11,6,5,4,7,1,2,3/E:(2,3)(15,16)/CRV:5.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1/rA:30O1O1O1NNN2NC3CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s8;s4s6s7;s1s5s9;s6s8;s10;s5;s5;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590663 0.000000 4.344947 2.286353 0.000000 2.860786 3.662861 2.856647 0.000000 2.336337 5.521879 3.576556 3.653926 0.000000 4.536863 2.794738 3.608212 2.289367 5.553219 0.000000 4.490011 1.283904 1.312218 2.526671 4.381740 2.452138 0.000000 3.203718 4.573127 4.205800 1.398811 4.659924 2.308372 3.640250 0.000000 2.438425 4.447207 2.836405 1.474729 2.508497 3.721253 3.170001 2.541323 0.000000 3.325265 6.046169 5.404045 2.568652 5.014080 3.774956 5.038080 1.502512 3.084431 0.000000 3.802470 2.346446 2.356421 1.409930 4.378207 1.349701 1.439977 2.245167 2.607481 3.701624 0.000000 1.273634 5.054245 3.410963 2.494390 1.379455 4.477722 3.851698 3.329526 1.552010 3.672760 3.435335 0.000000 4.219161 4.129938 4.503704 2.237049 5.677210 1.381699 3.559291 1.412986 3.666327 2.642786 2.166528 4.406698 0.000000 4.531940 6.774349 6.012414 3.371785 5.796122 4.634141 5.751498 2.557786 3.650326 1.554656 4.506930 4.586413 3.575591 0.000000 2.795391 6.568720 4.795105 4.881247 1.477527 6.614484 5.540748 5.722195 3.872802 5.943937 5.549128 2.455946 6.692070 6.866646 0.000000 3.704756 5.469388 3.250117 4.180990 1.481293 6.040886 4.379763 5.399541 2.938847 5.881859 4.728840 2.529672 6.364697 6.399309 2.525206 0.000000 3.345999 4.149729 2.215987 2.099347 2.652499 4.067822 2.892249 3.364075 1.094855 4.049316 2.797219 2.224801 4.301976 4.386424 4.125554 2.490409 0.000000 2.810017 5.407517 3.841846 2.094477 3.081511 4.348998 4.146343 2.671486 1.103950 2.685618 3.416644 2.149948 3.991357 2.901301 4.356190 3.503151 1.791565 0.000000 2.541597 6.373550 5.425646 2.787387 4.311069 4.385176 5.268764 2.141539 2.840992 1.104797 4.067185 3.025715 3.414803 2.206505 5.092249 5.323261 3.898482 2.389042 0.000000 3.896375 6.614056 6.247976 3.404450 5.859639 4.086201 5.729720 2.114015 4.094838 1.104711 4.325368 4.497811 2.774618 2.179392 6.641433 6.843808 5.083090 3.771476 1.766650 0.000000 5.009456 4.940983 5.556148 3.297921 6.666375 2.156317 4.538843 2.246536 4.688436 3.053492 3.202041 5.360399 1.087663 3.907166 7.602895 7.422327 5.365699 4.901960 3.929857 2.794413 0.000000 5.378943 6.781361 6.330435 3.754577 6.643645 4.516920 5.899685 2.827070 4.324403 2.205735 4.630936 5.410283 3.448943 1.104095 7.778549 7.163951 4.946937 3.714344 3.123194 2.535878 3.585803 0.000000 5.002998 7.842083 6.989290 4.348731 6.341777 5.660122 6.793015 3.500822 4.448258 2.195050 5.547395 5.183060 4.519888 1.104493 7.281325 7.016437 5.225068 3.571389 2.534069 2.511494 4.723984 1.789794 0.000000 4.521735 6.556514 5.521194 3.213145 5.337202 4.806160 5.460108 2.863708 3.159611 2.219756 4.401737 4.279254 4.002339 1.105871 6.522994 5.725876 3.705665 2.277226 2.593737 3.114408 4.550017 1.782805 1.785816 0.000000 3.518580 6.435250 4.790218 5.378503 2.131419 6.858996 5.558905 6.315419 4.509932 6.730948 5.795446 3.166846 7.124026 7.725350 1.105857 2.819815 4.619248 5.166321 5.957392 7.399801 8.045358 8.574397 8.220615 7.385053 0.000000 3.585881 7.514214 5.590532 5.675150 2.131974 7.562312 6.446119 6.493772 4.498029 6.543428 6.457555 3.203425 7.571303 7.310804 1.105718 2.802762 4.680921 4.785413 5.619797 7.275118 8.482079 8.284897 7.612781 6.888920 1.799694 0.000000 2.285617 6.810803 5.271666 4.848262 2.102632 6.478887 5.796721 5.451625 4.035570 5.547368 5.577829 2.490029 6.398587 6.617632 1.100110 3.440283 4.546250 4.448418 4.635519 6.098918 7.210135 7.545770 6.957930 6.445167 1.797242 1.802154 0.000000 4.136884 6.049657 3.779698 4.388997 2.154355 6.425686 4.898444 5.536139 2.997362 5.839617 5.118576 2.938635 6.623603 6.096904 3.232257 1.106449 2.472168 3.239968 5.294623 6.869818 7.669901 6.880593 6.642056 5.293930 3.739305 3.237341 4.078793 0.000000 4.437415 6.166153 4.011362 5.222610 2.104841 6.983597 5.189912 6.435277 4.017685 6.902023 5.679610 3.396744 7.365587 7.457077 2.518096 1.101360 3.576672 4.565209 6.274868 7.831342 8.417556 8.248416 8.028132 6.787428 2.525254 2.560971 3.591960 1.781743 0.000000 4.041225 4.521293 2.282031 3.864760 2.141904 5.456286 3.513421 5.208346 2.882381 5.947019 4.116914 2.836575 5.988430 6.472003 3.287216 1.102459 2.176029 3.660682 5.569816 6.908688 7.070372 7.099206 7.227836 5.800845 3.355519 3.773203 4.119128 1.806221 1.783467 0.000000 0.5972998 0.4576584 0.3027053 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7124 LenP2D= 23670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -794.456189551230 -794.466270612339 -0.010081061109 -794.290131666537 0.176138945802 -792.347824696340 1.942306970197 -792.347846458848 -0.000021762507 -790.531624585939 1.816221872909 -791.433717623456 -0.902093037517 -777.914938463393 13.518779160063 -793.926455660166 -16.011517196773 -792.798791479517 1.127664180649 -794.756446288727 -1.957654809210 -794.802261093504 -0.045814804777 -794.906991081559 -0.104729988055 -794.910699113454 -0.003708031895 -794.924661405858 -0.013962292404 -794.926257473254 -0.001596067396 -794.926550108037 -0.000292634783 -794.926660927682 -0.000110819645 -794.926669490354 -0.000008562672 -794.926672457435 -0.000002967081 -794.926672584437 -0.000000127001 -794.926672597699 -0.000000013263 -794.926672602320 -0.000000004621 -794.926672602589 -0.000000000269 -794.926672602611 -0.000000000022 -794.926672602628 -0.000000000017 -794.926672603 26 7.921098937959e+02 -4.194523042038e+03 1.438566295271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35023589e+00 1.34053329e+00 4.76706874e-02 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 8 8 8 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 0.002057731 0.056564773 -0.038082676 -0.050658285 -0.087572297 -0.024253790 0.066268414 0.007707160 0.067291302 -0.006527811 -0.018276655 0.007747239 0.006041969 -0.010944956 0.002069285 0.010316276 -0.017387231 0.011798446 -0.018567171 0.072927891 -0.037666059 -0.007884857 -0.005374773 -0.010294269 0.010638820 0.001981451 0.024469009 0.017010352 0.009492966 -0.012243894 -0.019226474 0.015962123 -0.018019511 0.005069742 -0.040198635 0.030909501 0.015046120 0.006245490 0.008122987 -0.005749126 0.009543006 0.004061284 -0.001976116 0.007550030 -0.002731174 -0.001659303 -0.000182685 0.006557270 -0.010339512 0.013826572 -0.015263551 0.000166682 -0.006350629 -0.009288176 -0.010386253 -0.003391605 0.002110791 -0.001829864 -0.002897334 0.004682339 -0.004435029 0.001263193 -0.003588880 -0.004906134 -0.001067434 0.000336852 0.001515149 0.004521394 -0.001007586 0.002624610 -0.001873085 0.005799563 -0.000481712 -0.003343207 0.000067120 0.001466464 -0.001725493 0.002111286 -0.003011017 -0.004560639 0.005276161 0.002193125 0.001530273 -0.001865345 0.000125424 -0.001485861 -0.000650980 0.007097785 -0.002483803 -0.008454544 0.087572297 0.020928635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.953032886560 -794.953053987450 -0.000021100890 -794.953053048572 0.000000938878 -794.953054111198 -0.000001062627 -794.953054212160 -0.000000100961 -794.953054270458 -0.000000058298 -794.953054271599 -0.000000001142 -794.953054271712 -0.000000000113 -794.953054271744 -0.000000000032 -794.953054271739 0.000000000005 -794.953054272 10 7.914366925586e+02 -4.166543279023e+03 1.425184814606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796055 -18.792601 -18.746073 -14.212552 -14.096793 -14.055281 -14.019563 -10.016526 -10.014262 -9.972834 -9.971944 -9.944551 -9.940206 -9.936208 -9.926164 -9.909305 -1.105707 -0.975156 -0.958264 -0.946724 -0.869935 -0.850361 -0.762706 -0.723309 -0.708696 -0.671745 -0.651385 -0.637255 -0.590058 -0.559638 -0.540164 -0.504347 -0.494479 -0.485126 -0.465634 -0.459634 -0.445421 -0.437877 -0.433011 -0.421629 -0.412158 -0.408081 -0.392060 -0.384208 -0.377634 -0.373499 -0.362011 -0.356589 -0.346333 -0.338170 -0.330828 -0.323307 -0.273935 -0.262098 -0.254904 -0.245239 -0.230809 -0.230106 -0.220169 -0.218293 -0.133553 -0.046108 -0.026803 0.002606 0.047160 0.058320 0.065929 0.072878 0.078966 0.086953 0.093562 0.103278 0.107950 0.117352 0.120998 0.128698 0.132084 0.135718 0.141140 0.149422 0.151097 0.163745 0.167166 0.170421 0.176104 0.183031 0.203696 0.208574 0.216573 0.223629 0.227382 0.234994 0.248328 0.268783 0.273039 0.274983 0.283235 0.289746 0.293608 0.295558 0.306336 0.314016 0.319882 0.326293 0.345381 0.352572 0.360594 0.375937 0.383388 0.405721 0.424260 0.429450 0.435557 0.442676 0.447368 0.450725 0.465728 0.488742 0.507834 0.522328 0.546733 0.550807 0.553248 0.571356 0.588745 0.600472 0.625803 0.633964 0.648417 0.672579 0.690501 0.699294 0.734010 0.753055 0.760379 0.788759 0.803951 0.806365 0.824883 0.845681 0.858457 0.871070 0.888259 0.911852 0.920140 0.944434 0.953100 0.971815 1.000940 1.016294 1.038489 1.047903 1.061434 1.067382 1.075399 1.094853 1.122698 1.133470 1.192719 1.201479 1.232343 1.249848 1.260314 1.310318 1.324732 1.371228 1.418778 1.451511 1.502793 1.604555 1.702698 1.759576 22.369272 22.400416 22.423085 22.523225 22.556915 22.557990 22.587075 22.630214 22.645358 31.324290 31.451366 31.479899 31.523991 41.464871 41.551611 41.561509 29.116737 29.116939 29.117623 22.047214 22.045399 22.047102 22.046689 15.958246 15.955039 15.955843 15.955937 15.957280 15.954055 15.957410 15.957014 15.957751 2.470819 1.912497 2.338627 2.785326 2.108984 2.067214 1.827750 1.764203 1.590865 1.528650 1.731407 1.741998 1.590080 1.624762 1.680799 2.021466 1.644009 1.436201 1.682427 1.612393 1.547675 1.944038 1.380941 1.302434 1.478076 1.216718 1.305031 1.389742 1.064942 1.259623 1.626482 1.352470 1.659962 1.233727 1.540063 1.167102 1.789093 2.429368 2.398908 2.051677 1.546848 2.460039 2.025826 2.240806 2.552977 2.067264 2.038651 1.997190 1.492451 2.961264 1.514243 1.765586 1.420309 1.548779 1.217473 1.278451 1.412546 1.487349 1.473274 1.424429 1.174359 1.255846 1.528664 1.438712 1.227409 1.472345 1.477381 1.234802 1.420087 1.433847 1.258041 1.910017 1.588943 1.562102 1.946153 1.926773 1.388253 1.777323 1.514388 1.599646 1.461477 1.868138 2.171017 1.670573 2.141340 2.315610 1.874289 1.737174 1.591291 2.123606 2.108748 2.236784 1.993525 2.216583 2.377406 2.036493 1.842101 2.343630 2.603222 2.604147 2.296830 3.156909 2.507885 2.403118 2.362651 2.159625 2.116024 1.912067 2.140256 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85920 0.97058 0.86394 1.25586 1.06450 1.05772 0.44739 0.37347 0.25977 1.13279 0.85878 0.99573 0.93521 1.12964 1.04197 1.10608 0.32560 0.27370 0.37007 1.13272 0.85889 0.98106 0.94297 0.91007 1.35315 1.03512 0.23090 0.47052 0.36142 1.15924 0.83096 0.83245 0.71733 1.00329 0.97678 1.09025 0.16644 0.08816 0.33965 1.15921 0.83111 0.82354 0.67852 0.98408 1.10605 0.97921 0.11377 0.32278 0.11990 1.15986 0.83022 0.89951 0.74951 0.99785 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0.26069 0.50354 0.21190 0.51166 0.25577 0.51199 0.24621 0.50646 0.18890 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 O O O 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 -0.284940 -0.169577 -0.276823 -0.204552 -0.118178 -0.010384 0.079434 0.501953 -0.516657 -0.519797 0.127605 0.280323 -0.440284 -0.664442 -0.631967 -0.670153 0.288767 0.247146 0.272434 0.234339 0.273618 0.231099 0.231791 0.207144 0.240151 0.228384 0.284564 0.232569 0.241797 0.304637 0.00000 1.72511864e+00 2.14409623e+00 9.65411073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3848 5.4497 2.4538 7.4127 -84.0540 -101.0461 -95.7085 -15.1734 4.9212 4.1699 9.5489 -7.4432 -2.1057 -15.1734 4.9212 4.1699 30.2973 14.7139 -22.2066 -10.2155 -4.3047 -7.3409 -17.4846 -16.3755 -18.8132 11.0703 -2348.7636 -1914.7865 -509.5511 -17.3548 -12.3489 29.6495 113.8675 -10.4060 91.8791 -761.9080 -490.3114 -404.6075 6.9128 5.3280 24.0226 0 -794.9530543 4.071E-9 2.009E-5 7.099345,-5.5338373,-1.5655077,-11.2810514,3.6587658,3.1001948 C01 [X(C9H14N4O3)] 1.7251186 2.1440962 0.9654111 @ -0.000010278 0.000019806 -0.000039092 -0.000006200 -0.000002222 0.000000326 0.000041981 0.000014646 0.000000090 -0.000014922 -0.000011480 0.000014057 0.000056961 -0.000018525 -0.000027283 0.000047916 0.000004809 -0.000000243 0.000009617 -0.000049839 0.000002627 -0.000004766 -0.000020884 0.000002140 0.000027656 -0.000001067 0.000020381 -0.000005399 0.000017817 0.000022874 -0.000042234 0.000066013 -0.000027904 -0.000046039 -0.000008375 0.000015602 -0.000003154 -0.000014910 -0.000019707 0.000019705 0.000004244 -0.000005173 -0.000007520 0.000020012 0.000013922 -0.000013197 0.000032936 0.000065982 0.000007446 -0.000025140 -0.000005645 -0.000006857 -0.000010875 -0.000004623 0.000010974 -0.000000645 -0.000005792 -0.000011791 -0.000004673 0.000008361 0.000001014 0.000012813 -0.000002123 -0.000007945 -0.000005206 -0.000004332 -0.000000496 -0.000000635 0.000006100 -0.000012220 0.000003550 0.000001606 0.000001187 0.000002660 -0.000003900 0.000001169 -0.000000809 -0.000001273 0.000002606 0.000007347 -0.000002238 -0.000001382 0.000000184 -0.000012989 -0.000009423 -0.000013317 -0.000006493 -0.000024410 -0.000018235 -0.000005261 212.1212999999999 AuxInfo=1/0/N:14,15,16,10,13,9,8,12,11,6,5,4,7,1,2,3/E:(2,3)(15,16)/CRV:5.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1/rA:30O1O1O1NNN2NC3CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s8;s4s6s7;s1s5s9;s6s8;s10;s5;s5;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000211812 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1212999999999 0 1 AuxInfo=1/0/N:14,15,16,10,13,9,8,12,11,6,5,4,7,1,2,3/E:(2,3)(15,16)/CRV:5.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1/rA:30O1O1O1NNN2NC3CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s8;s4s6s7;s1s5s9;s6s8;s10;s5;s5;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8315.inp" -scrdir="/scratch/" chk=000211812-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 000211812 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 (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| 0.000152 0.000048 0.056248 0.016714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.583489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.9687228591 188 440 188 60 60 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 30 30 30 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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,10,13,9,8,12,11,6,5,4,7,1,2,3/E:(2,3)(15,16)/CRV:5.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1/rA:30O1O1O1NNN2NC3CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s8;s4s6s7;s1s5s9;s6s8;s10;s5;s5;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590663 0.000000 4.344946 2.286353 0.000000 2.860785 3.662862 2.856648 0.000000 2.336337 5.521879 3.576555 3.653926 0.000000 4.536862 2.794738 3.608212 2.289367 5.553218 0.000000 4.490011 1.283904 1.312218 2.526672 4.381739 2.452139 0.000000 3.203717 4.573127 4.205800 1.398810 4.659924 2.308371 3.640250 0.000000 2.438424 4.447207 2.836405 1.474729 2.508497 3.721252 3.170000 2.541323 0.000000 3.325264 6.046170 5.404045 2.568652 5.014080 3.774956 5.038081 1.502512 3.084431 0.000000 3.802470 2.346446 2.356421 1.409930 4.378207 1.349700 1.439978 2.245166 2.607481 3.701625 0.000000 1.273634 5.054245 3.410963 2.494390 1.379455 4.477722 3.851698 3.329526 1.552010 3.672759 3.435335 0.000000 4.219160 4.129939 4.503705 2.237049 5.677210 1.381699 3.559292 1.412986 3.666327 2.642786 2.166528 4.406699 0.000000 4.531940 6.774349 6.012414 3.371784 5.796122 4.634141 5.751499 2.557786 3.650326 1.554656 4.506930 4.586413 3.575591 0.000000 2.795392 6.568720 4.795104 4.881247 1.477527 6.614484 5.540748 5.722195 3.872802 5.943937 5.549128 2.455946 6.692071 6.866647 0.000000 3.704755 5.469388 3.250117 4.180990 1.481293 6.040886 4.379763 5.399541 2.938848 5.881859 4.728840 2.529673 6.364698 6.399310 2.525206 0.000000 3.345999 4.149729 2.215987 2.099348 2.652498 4.067822 2.892249 3.364075 1.094855 4.049316 2.797219 2.224801 4.301977 4.386425 4.125554 2.490409 0.000000 2.810016 5.407518 3.841846 2.094477 3.081511 4.348998 4.146343 2.671487 1.103950 2.685619 3.416645 2.149948 3.991357 2.901302 4.356190 3.503151 1.791565 0.000000 2.541597 6.373550 5.425646 2.787386 4.311069 4.385176 5.268764 2.141539 2.840992 1.104797 4.067185 3.025714 3.414802 2.206504 5.092249 5.323261 3.898483 2.389042 0.000000 3.896374 6.614056 6.247977 3.404449 5.859639 4.086201 5.729720 2.114015 4.094838 1.104711 4.325368 4.497811 2.774618 2.179392 6.641433 6.843808 5.083091 3.771476 1.766650 0.000000 5.009456 4.940984 5.556148 3.297921 6.666375 2.156317 4.538844 2.246536 4.688436 3.053492 3.202041 5.360399 1.087662 3.907166 7.602895 7.422326 5.365699 4.901960 3.929857 2.794413 0.000000 5.378943 6.781362 6.330436 3.754577 6.643645 4.516920 5.899685 2.827071 4.324403 2.205736 4.630937 5.410283 3.448943 1.104095 7.778549 7.163951 4.946938 3.714344 3.123194 2.535879 3.585804 0.000000 5.002998 7.842083 6.989291 4.348731 6.341778 5.660121 6.793015 3.500822 4.448258 2.195050 5.547395 5.183059 4.519888 1.104493 7.281325 7.016437 5.225069 3.571389 2.534069 2.511493 4.723984 1.789794 0.000000 4.521735 6.556514 5.521195 3.213145 5.337203 4.806160 5.460109 2.863708 3.159612 2.219756 4.401737 4.279255 4.002338 1.105870 6.522995 5.725877 3.705666 2.277227 2.593737 3.114408 4.550017 1.782804 1.785816 0.000000 3.518580 6.435249 4.790217 5.378503 2.131420 6.858995 5.558905 6.315419 4.509932 6.730947 5.795446 3.166846 7.124026 7.725350 1.105856 2.819815 4.619248 5.166320 5.957392 7.399800 8.045357 8.574397 8.220615 7.385053 0.000000 3.585881 7.514214 5.590531 5.675150 2.131974 7.562311 6.446119 6.493772 4.498029 6.543428 6.457555 3.203424 7.571303 7.310804 1.105718 2.802762 4.680921 4.785412 5.619797 7.275118 8.482079 8.284897 7.612781 6.888920 1.799694 0.000000 2.285617 6.810803 5.271666 4.848262 2.102633 6.478887 5.796721 5.451625 4.035570 5.547368 5.577829 2.490029 6.398587 6.617632 1.100110 3.440282 4.546250 4.448418 4.635519 6.098918 7.210135 7.545770 6.957930 6.445168 1.797242 1.802153 0.000000 4.136884 6.049658 3.779699 4.388997 2.154355 6.425686 4.898445 5.536139 2.997362 5.839617 5.118577 2.938636 6.623604 6.096904 3.232257 1.106450 2.472168 3.239967 5.294623 6.869818 7.669901 6.880593 6.642057 5.293930 3.739306 3.237341 4.078793 0.000000 4.437415 6.166153 4.011362 5.222611 2.104841 6.983597 5.189912 6.435277 4.017685 6.902023 5.679610 3.396745 7.365587 7.457077 2.518096 1.101360 3.576672 4.565209 6.274868 7.831343 8.417556 8.248416 8.028133 6.787428 2.525255 2.560971 3.591960 1.781743 0.000000 4.041225 4.521293 2.282031 3.864760 2.141903 5.456287 3.513421 5.208346 2.882381 5.947020 4.116915 2.836575 5.988431 6.472004 3.287216 1.102458 2.176029 3.660682 5.569816 6.908688 7.070372 7.099207 7.227836 5.800845 3.355519 3.773203 4.119128 1.806221 1.783467 0.000000 C9H14N4O3 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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,10,13,9,8,12,11,6,5,4,7,1,2,3/E:(2,3)(15,16)/CRV:5.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1/rA:30O1O1O1NNN2NC3CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s8;s4s6s7;s1s5s9;s6s8;s10;s5;s5;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5972998 0.4576584 0.3027053 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= 7750 NPrTT= 39718 LenC2= 7124 LenP2D= 23670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -794.469102720457 -794.486991295238 -0.017888574782 -794.100340461006 0.386650834233 -792.523849487487 1.576490973519 -792.524118953364 -0.000269465877 -791.696665312317 0.827453641047 -791.402994388724 0.293670923592 -779.837111371029 11.565883017696 -794.521819927275 -14.684708556246 -794.445826280402 0.075993646873 -794.698344691302 -0.252518410900 -794.743300705002 -0.044956013700 -794.898232353017 -0.154931648014 -794.944732231706 -0.046499878689 -794.950906892560 -0.006174660854 -794.952943233742 -0.002036341181 -794.953031846721 -0.000088612979 -794.953042097974 -0.000010251253 -794.953044487419 -0.000002389444 -794.953045234961 -0.000000747542 -794.953045268235 -0.000000033274 -794.953045291704 -0.000000023469 -794.953045296842 -0.000000005138 -794.953045297662 -0.000000000820 -794.953045297786 -0.000000000124 -794.953045297801 -0.000000000015 -794.953045298 26 7.914366798397e+02 -4.166543360987e+03 1.425184912991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 5.22D+02 1.32D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 3.61D+02 5.79D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 1.59D+00 1.58D-01. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 8.95D-04 3.02D-03. 61 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 1.05D-07 3.28D-05. 8 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.54D-11 8.75D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 3.67D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.078 -15.036 165.156 -18.128 0.401 99.439 327.850 -45.193 374.339 -84.233 10.382 192.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.800S 2017-11-19T05:42:13.000+01:00 -18.79606 -18.79260 -18.74606 -14.21255 -14.09680 -14.05528 -14.01957 -10.01651 -10.01427 -9.97283 -9.97195 -9.94455 -9.94021 -9.93621 -9.92616 -9.90931 -1.10571 -0.97516 -0.95826 -0.94673 -0.86993 -0.85036 -0.76271 -0.72331 -0.70869 -0.67174 -0.65138 -0.63726 -0.59006 -0.55964 -0.54016 -0.50435 -0.49448 -0.48513 -0.46563 -0.45963 -0.44542 -0.43788 -0.43301 -0.42163 -0.41216 -0.40808 -0.39206 -0.38421 -0.37763 -0.37350 -0.36201 -0.35659 -0.34633 -0.33817 -0.33082 -0.32331 -0.27394 -0.26210 -0.25491 -0.24524 -0.23081 -0.23011 -0.22017 -0.21828 -0.13356 -0.04611 -0.02680 0.00260 0.04714 0.05831 0.06593 0.07289 0.07897 0.08695 0.09357 0.10328 0.10795 0.11734 0.12100 0.12870 0.13210 0.13573 0.14114 0.14942 0.15110 0.16375 0.16719 0.17044 0.17609 0.18304 0.20372 0.20855 0.21659 0.22363 0.22738 0.23500 0.24831 0.26878 0.27304 0.27497 0.28321 0.28976 0.29360 0.29555 0.30633 0.31402 0.31986 0.32623 0.34536 0.35259 0.36059 0.37593 0.38337 0.40571 0.42429 0.42943 0.43557 0.44269 0.44736 0.45074 0.46582 0.48873 0.50780 0.52230 0.54671 0.55081 0.55325 0.57136 0.58873 0.60046 0.62579 0.63396 0.64843 0.67258 0.69051 0.69929 0.73403 0.75307 0.76035 0.78878 0.80392 0.80635 0.82490 0.84567 0.85845 0.87106 0.88826 0.91186 0.92016 0.94442 0.95311 0.97182 1.00095 1.01629 1.03851 1.04790 1.06143 1.06738 1.07539 1.09486 1.12270 1.13346 1.19272 1.20148 1.23234 1.24985 1.26031 1.31030 1.32474 1.37122 1.41879 1.45150 1.50278 1.60455 1.70268 1.75959 22.36927 22.40042 22.42308 22.52323 22.55692 22.55799 22.58708 22.63021 22.64536 31.32429 31.45136 31.47991 31.52398 41.46487 41.55162 41.56151 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 O O O 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 -0.285081 -0.169581 -0.276828 -0.204428 -0.118289 -0.010278 0.079537 0.501905 -0.516641 -0.519793 0.127213 0.280672 -0.440236 -0.664448 -0.632001 -0.670101 0.288783 0.247113 0.272436 0.234348 0.273615 0.231098 0.231791 0.207150 0.240158 0.228392 0.284542 0.232544 0.241785 0.304622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N C C C C C C C C C -0.285081 -0.169581 -0.276828 -0.204428 -0.118289 -0.010278 0.079537 0.501905 0.019255 -0.013009 0.127213 0.280672 -0.166621 0.005592 0.121091 0.108850 0.00000 -1.08839825e+00 -2.38854658e+00 1.27067135e+00 1.68077569e+02 -1.50356206e+01 1.65156479e+02 -1.81282558e+01 4.00584560e-01 9.94391244e+01 -8.0201 -4.0049 -0.0007 0.0009 0.0010 5.6069 22.8647 35.5795 58.7160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6750 35.3483 58.6894 69.4834 81.1601 85.8945 104.3103 128.8605 156.2464 173.6262 196.8624 219.1537 237.3536 255.7853 299.5247 342.7385 364.7434 372.7905 398.1870 423.7747 451.4587 525.1883 551.4270 599.6728 626.6337 659.5325 689.4479 698.1600 732.8332 760.0801 790.3612 814.2581 844.7724 894.9676 943.7633 964.4449 1007.8868 1050.3055 1057.0270 1061.2880 1093.1977 1135.8551 1138.1907 1144.2107 1162.9016 1203.7451 1233.6201 1240.9023 1259.6869 1292.5305 1317.1784 1328.8924 1350.7667 1353.4891 1377.5230 1387.5198 1393.1964 1415.3677 1417.2260 1441.6287 1453.1476 1474.0095 1476.4571 1480.8673 1486.3743 1491.9000 1494.7411 1505.7306 1518.4505 1603.6086 2978.1511 2982.7153 2983.5266 3014.0359 3041.7067 3060.3506 3060.5382 3076.8883 3081.3405 3093.4430 3110.9267 3124.4097 3153.8727 3230.4603 5.5253 5.0335 4.0783 4.6671 2.0142 2.5885 3.0101 1.9459 1.2180 1.5586 2.7510 3.9397 2.7993 2.8250 6.1370 2.9218 4.8487 3.2168 3.2313 3.8981 4.2178 3.3488 5.3123 5.1631 8.1632 5.0204 7.1338 4.4490 4.8763 4.5820 1.4034 5.7591 1.4375 3.5131 3.1076 2.3608 2.6350 1.6465 1.4966 1.7787 1.2273 2.0333 1.5029 4.4298 2.3521 2.2190 1.5744 4.3374 1.9315 2.2843 1.6439 1.3997 8.2923 3.3142 4.9627 3.1458 1.3036 1.4584 1.8714 1.2267 1.2215 1.0453 1.0861 1.0879 1.0938 1.0927 1.0798 1.1146 4.1561 6.2447 1.0356 1.0361 1.0382 1.0611 1.0669 1.1023 1.0999 1.0970 1.1002 1.1009 1.1009 1.0984 1.0943 1.0988 0.0017 0.0037 0.0083 0.0133 0.0078 0.0113 0.0193 0.0190 0.0175 0.0277 0.0628 0.1115 0.0929 0.1089 0.3244 0.2022 0.3801 0.2634 0.3019 0.4124 0.5065 0.5442 0.9517 1.0939 1.8886 1.2866 1.9979 1.2777 1.5429 1.5596 0.5165 2.2497 0.6044 1.6579 1.6308 1.2938 1.5771 1.0701 0.9852 1.1804 0.8642 1.5456 1.1471 3.4170 1.8741 1.8944 1.4116 3.9351 1.8058 2.2485 1.6804 1.4564 8.9143 3.5772 5.5484 3.5683 1.4908 1.7213 2.2146 1.5020 1.5197 1.3381 1.3950 1.4056 1.4238 1.4330 1.4214 1.4889 5.6460 9.4615 5.4116 5.4307 5.4448 5.6795 5.8157 6.0828 6.0703 6.1191 6.1544 6.2069 6.2774 6.3173 6.4129 6.7563 2.9271 1.3865 2.4704 2.7303 2.8021 3.0417 1.4944 0.5284 0.0451 0.2155 0.1041 0.6258 0.7022 5.7817 1.1596 5.4698 7.5597 3.5939 9.4882 1.4812 3.2713 2.1969 7.4021 5.5274 12.0784 2.2064 0.9536 5.4527 10.5170 15.8817 4.9004 2.0902 27.3416 10.6275 4.7350 7.6927 15.9340 1.7056 10.8524 34.5116 1.0414 55.6813 4.6017 191.6899 38.5497 4.9025 53.4546 34.9467 20.6982 18.8087 26.3722 6.1565 240.0256 117.2866 60.4971 50.6302 9.7684 24.6957 49.3150 7.4755 18.1000 12.0237 9.4009 5.6305 19.5739 13.0883 4.9552 42.7499 32.4943 273.9165 39.2300 27.2767 70.8786 10.4206 12.1353 29.6920 6.3253 15.8298 44.3830 29.9517 7.1440 1.4124 1.3860 3.7486 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 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