Gaussian 09 GINC-KIMIK2064 CBGUSER 000211457 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 164.11979999999994 0 1 AuxInfo=1/0/N:9,12,6,11,5,7,13,10,8,4,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,13.1/rA:27O1NNCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s2s6;s4;s2;s3s8;s8;s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29784.inp" -scrdir="/scratch/" chk=000211457.chk nprocshared=4 mem=3GB #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 000211457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 3 4 7 9 10 13 5 8 14 6 15 16 7 17 18 19 20 10 11 21 22 23 24 12 25 13 26 27 1.2448 1.505 1.4998 1.4906 1.3911 1.3879 1.556 1.5202 1.1208 1.5367 1.1015 1.1044 1.5412 1.1022 1.1032 1.1125 1.1044 1.393 1.409 1.1024 1.0994 1.1029 1.1 1.3922 1.0864 1.3952 1.0917 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 1 1 10 2 2 2 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 2 2 2 6 6 19 4 4 10 2 2 2 21 21 22 3 3 8 8 8 12 11 11 13 3 3 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 10 13 13 5 8 14 8 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 8 24 24 12 25 25 13 26 26 12 27 27 106.483 111.8787 112.2882 120.4176 120.433 119.1493 108.0604 110.3592 110.5681 110.8037 109.9035 107.1602 106.4986 110.6815 111.3534 111.3909 110.734 106.2574 105.4099 111.6291 111.0553 111.3897 111.061 106.3917 107.9909 106.451 112.2386 110.7099 112.3953 106.9095 122.0897 118.4764 119.432 109.0681 115.039 108.6274 108.7422 106.6756 108.3684 121.2335 116.9338 121.8274 119.1499 120.5118 120.3383 120.6295 120.5093 118.8612 120.4039 117.1342 122.4617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 1 1 13 13 1 1 10 10 2 2 2 8 8 8 14 14 14 2 2 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 25 25 11 11 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 8 14 5 8 14 6 19 20 6 19 20 21 22 23 21 22 23 8 24 8 24 12 27 12 27 6 15 16 6 15 16 6 15 16 10 11 10 11 10 11 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 3 24 3 24 12 25 12 25 13 26 13 26 3 27 3 27 -16.3279 104.9689 -136.6473 106.6994 -132.0039 -13.62 24.0215 -94.8979 148.4622 -98.749 142.3317 25.6917 61.8474 -60.6117 177.754 -178.4803 59.0606 -62.5738 179.6249 -1.194 -0.2668 178.9142 179.9958 0.1472 -0.1125 -179.9611 2.598 -118.6271 123.4113 -118.4227 120.3522 2.3906 123.3328 2.1077 -115.8538 -5.4275 174.0713 114.2244 -66.2768 -125.8768 53.622 11.7002 132.7817 -108.6672 132.4712 -106.4473 12.1038 -109.5096 11.5719 130.123 -22.2052 93.9687 -146.552 -143.4427 -27.2688 92.2105 98.1584 -145.6677 -26.1883 -179.9936 0.8657 0.5122 -178.6284 -179.8886 0.0677 -0.3762 179.5801 0.0059 179.9931 -179.9505 0.0368 0.2416 -179.9181 -179.7459 0.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5369 LenP2D= 18634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00294 0.00441 0.00545 0.01150 0.01705 0.01832 0.01966 0.01990 0.02052 0.02119 0.02145 0.02178 0.02322 0.02860 0.04051 0.04326 0.04705 0.05069 0.05340 0.05555 0.05971 0.06263 0.06641 0.06904 0.07021 0.07324 0.07366 0.08082 0.09348 0.10607 0.13046 0.15191 0.15346 0.15667 0.15862 0.15911 0.16009 0.16127 0.16488 0.19799 0.21414 0.21741 0.22195 0.22914 0.23916 0.24833 0.25461 0.27530 0.29074 0.29984 0.31154 0.31669 0.32111 0.32820 0.33071 0.33248 0.33373 0.33412 0.33558 0.33658 0.33792 0.33951 0.34074 0.34427 0.34600 0.34723 0.35319 0.41213 0.41852 0.42933 0.45740 0.46719 0.48175 0.67978 RFO step: Lambda=-5.73788892D-08. 1 2 0.00099214 0.00000048 0.00000080 0.00000074 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 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 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 2.51938 2.80805 2.79958 2.78034 2.63559 2.63874 2.97717 2.88298 2.11866 2.94688 2.08638 2.08356 2.91356 2.08518 2.08554 2.08745 2.11773 2.65199 2.68117 2.08642 2.11520 2.08657 2.06039 2.67224 2.06833 2.64430 2.06773 2.06077 1.86515 2.00745 2.01524 2.10472 2.10013 2.07834 1.82048 1.97060 1.93291 1.97697 1.88974 1.87249 1.83692 1.91486 1.94094 1.94623 1.94854 1.87709 1.80881 1.92521 1.96440 1.91262 1.96274 1.88927 1.79172 1.92859 1.95549 1.97742 1.92834 1.88293 2.08786 2.11091 2.08375 1.91985 1.97159 1.91417 1.88629 1.88172 1.88776 2.12253 2.01915 2.14143 2.07100 2.10333 2.10886 2.10644 2.11283 2.06390 2.10425 1.99617 2.18275 0.54073 2.69437 -1.48860 2.80249 -1.32705 0.77316 -0.74549 -2.85933 1.32358 -3.00279 1.16655 -0.93372 1.03406 -1.07522 3.10083 -3.06344 1.11046 -0.99668 -3.13928 -0.00981 0.00099 3.13046 3.13479 -0.00085 -0.00548 -3.14112 -0.12426 -2.22026 1.98850 -2.27377 1.91342 -0.16100 1.93494 -0.16106 -2.23548 -0.51466 2.66663 1.54967 -1.55222 -2.64911 0.53218 -0.30986 1.73619 -2.43498 1.76528 -2.47186 -0.35984 -2.41765 -0.37160 1.74042 0.63382 2.71386 -1.45423 -1.42102 0.65902 2.77411 2.76005 -1.44310 0.67199 -3.09458 0.06000 0.00794 -3.12067 3.08978 -0.05243 -0.01221 3.12877 0.00793 -3.13942 -3.13304 0.00279 0.00095 3.13593 -3.13504 -0.00007 0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00010 0.00000 0.00001 0.00000 -0.00010 0.00013 -0.00003 -0.00009 0.00003 0.00005 0.00012 0.00007 -0.00022 0.00009 -0.00012 0.00006 0.00006 0.00005 -0.00004 0.00007 -0.00013 -0.00001 0.00011 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00008 -0.00009 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 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 0.00059 0.00049 0.00061 0.00040 0.00030 0.00042 0.00002 -0.00002 0.00006 0.00017 0.00013 0.00021 0.00013 0.00012 0.00014 -0.00004 -0.00005 -0.00002 0.00005 0.00013 0.00004 0.00012 -0.00002 -0.00003 0.00000 -0.00002 -0.00098 -0.00119 -0.00117 -0.00102 -0.00123 -0.00121 -0.00104 -0.00126 -0.00124 0.00024 0.00036 0.00015 0.00027 0.00017 0.00029 0.00101 0.00115 0.00114 0.00121 0.00135 0.00135 0.00126 0.00140 0.00140 -0.00067 -0.00063 -0.00067 -0.00079 -0.00076 -0.00079 -0.00075 -0.00071 -0.00074 0.00007 -0.00001 -0.00005 -0.00014 -0.00009 -0.00011 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00013 -0.00008 -0.00017 -0.00010 0.00003 -0.00021 0.00012 0.00007 0.00003 0.00009 -0.00001 -0.00005 0.00008 -0.00004 -0.00007 0.00003 0.00007 -0.00004 0.00008 0.00000 0.00001 0.00000 -0.00002 -0.00009 0.00001 0.00009 -0.00001 0.00000 0.00033 0.00019 0.00012 -0.00012 0.00002 0.00009 0.00010 0.00008 0.00004 -0.00019 -0.00003 0.00001 -0.00014 0.00012 0.00017 -0.00004 0.00004 -0.00015 0.00016 -0.00029 0.00002 0.00020 -0.00015 0.00006 -0.00003 0.00014 0.00017 0.00002 -0.00021 -0.00008 0.00005 0.00003 -0.00009 0.00002 -0.00004 0.00005 0.00003 -0.00004 -0.00002 0.00000 -0.00006 0.00007 0.00005 -0.00008 0.00003 0.00000 0.00004 -0.00004 -0.00005 0.00012 -0.00007 -0.00066 -0.00079 -0.00070 -0.00007 -0.00019 -0.00010 0.00055 0.00048 0.00036 -0.00009 -0.00017 -0.00028 -0.00070 -0.00072 -0.00071 0.00006 0.00004 0.00005 -0.00008 0.00016 -0.00018 0.00007 0.00001 -0.00001 0.00010 0.00008 0.00062 0.00068 0.00068 0.00057 0.00063 0.00063 0.00070 0.00076 0.00076 0.00086 0.00120 0.00090 0.00125 0.00076 0.00110 -0.00028 -0.00011 -0.00021 -0.00024 -0.00007 -0.00018 -0.00043 -0.00025 -0.00036 -0.00016 -0.00001 -0.00025 0.00000 0.00016 -0.00008 -0.00012 0.00004 -0.00020 0.00046 0.00020 0.00012 -0.00014 -0.00034 -0.00032 0.00000 0.00003 -0.00007 -0.00001 -0.00010 -0.00004 0.00002 0.00005 -0.00004 -0.00001 0.00013 -0.00011 -0.00016 -0.00008 0.00005 -0.00021 0.00007 0.00006 0.00004 0.00009 -0.00001 -0.00005 0.00012 -0.00004 -0.00006 0.00002 0.00008 -0.00005 0.00010 0.00000 0.00001 0.00000 -0.00002 -0.00010 0.00001 0.00009 -0.00001 0.00000 0.00030 0.00016 0.00002 -0.00012 0.00003 0.00009 0.00000 0.00021 0.00001 -0.00028 0.00001 0.00005 -0.00002 0.00019 -0.00005 0.00005 -0.00008 -0.00009 0.00021 -0.00024 -0.00001 0.00027 -0.00028 0.00005 0.00007 0.00012 0.00012 0.00001 -0.00022 -0.00010 0.00012 -0.00006 -0.00008 0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00007 0.00008 0.00005 -0.00009 0.00003 0.00000 0.00004 -0.00004 -0.00005 0.00012 -0.00007 -0.00008 -0.00030 -0.00009 0.00033 0.00010 0.00032 0.00058 0.00046 0.00042 0.00008 -0.00003 -0.00007 -0.00057 -0.00061 -0.00057 0.00002 -0.00001 0.00003 -0.00003 0.00029 -0.00014 0.00019 -0.00001 -0.00004 0.00010 0.00006 -0.00036 -0.00051 -0.00049 -0.00045 -0.00060 -0.00058 -0.00035 -0.00050 -0.00048 0.00110 0.00157 0.00104 0.00152 0.00092 0.00139 0.00072 0.00104 0.00093 0.00097 0.00128 0.00117 0.00083 0.00115 0.00104 -0.00084 -0.00064 -0.00091 -0.00079 -0.00060 -0.00087 -0.00086 -0.00067 -0.00094 0.00054 0.00019 0.00007 -0.00027 -0.00044 -0.00042 0.00003 0.00004 -0.00007 0.00000 -0.00008 -0.00002 0.00000 0.00004 -0.00006 -0.00002 2.51951 2.80794 2.79941 2.78027 2.63563 2.63853 2.97725 2.88304 2.11870 2.94697 2.08637 2.08350 2.91368 2.08514 2.08548 2.08747 2.11781 2.65194 2.68127 2.08642 2.11521 2.08657 2.06038 2.67214 2.06834 2.64439 2.06772 2.06076 1.86545 2.00761 2.01526 2.10460 2.10016 2.07842 1.82047 1.97081 1.93292 1.97669 1.88975 1.87254 1.83690 1.91505 1.94090 1.94629 1.94846 1.87700 1.80902 1.92497 1.96439 1.91289 1.96247 1.88932 1.79180 1.92871 1.95561 1.97744 1.92813 1.88284 2.08798 2.11085 2.08366 1.91989 1.97155 1.91418 1.88632 1.88170 1.88774 2.12253 2.01908 2.14151 2.07105 2.10324 2.10889 2.10644 2.11287 2.06386 2.10420 1.99629 2.18268 0.54065 2.69407 -1.48869 2.80282 -1.32695 0.77348 -0.74491 -2.85887 1.32400 -3.00271 1.16652 -0.93380 1.03349 -1.07583 3.10027 -3.06342 1.11045 -0.99665 -3.13931 -0.00952 0.00086 3.13064 3.13479 -0.00089 -0.00538 -3.14106 -0.12462 -2.22077 1.98801 -2.27421 1.91282 -0.16158 1.93459 -0.16156 -2.23596 -0.51356 2.66820 1.55072 -1.55071 -2.64819 0.53357 -0.30914 1.73723 -2.43405 1.76624 -2.47057 -0.35867 -2.41682 -0.37045 1.74146 0.63299 2.71322 -1.45515 -1.42181 0.65842 2.77324 2.75918 -1.44377 0.67105 -3.09404 0.06019 0.00801 -3.12094 3.08934 -0.05286 -0.01218 3.12881 0.00786 -3.13943 -3.13312 0.00278 0.00096 3.13597 -3.13510 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.004413 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197377e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 3 4 7 9 10 13 5 8 14 6 15 16 7 17 18 19 20 10 11 21 22 23 24 12 25 13 26 27 1.3332 1.486 1.4815 1.4713 1.3947 1.3964 1.5755 1.5256 1.1211 1.5594 1.1041 1.1026 1.5418 1.1034 1.1036 1.1046 1.1207 1.4034 1.4188 1.1041 1.1193 1.1042 1.0903 1.4141 1.0945 1.3993 1.0942 1.0905 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 1 1 10 2 2 2 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 2 2 2 6 6 19 4 4 10 2 2 2 21 21 22 3 3 8 8 8 12 11 11 13 3 3 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 10 13 13 5 8 14 8 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 11 21 22 23 22 23 23 8 24 24 12 25 25 13 26 26 12 27 27 106.8651 115.0186 115.4646 120.5917 120.3284 119.0799 104.3055 112.9073 110.7478 113.2719 108.2741 107.2858 105.2476 109.7134 111.2079 111.511 111.643 107.5491 103.6371 110.3067 112.5518 109.5852 112.457 108.2472 102.6582 110.5002 112.0414 113.298 110.486 107.8841 119.6253 120.9462 119.3898 109.9992 112.9636 109.6738 108.0767 107.8148 108.1607 121.6123 115.6888 122.6951 118.6597 120.5117 120.8286 120.6902 121.0562 118.2528 120.5646 114.372 125.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 1 1 13 13 1 1 10 10 2 2 2 8 8 8 14 14 14 2 2 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 25 25 11 11 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 8 14 5 8 14 6 19 20 6 19 20 21 22 23 21 22 23 8 24 8 24 12 27 12 27 6 15 16 6 15 16 6 15 16 10 11 10 11 10 11 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 3 24 3 24 12 25 12 25 13 26 13 26 3 27 3 30.9816 154.3761 -85.2908 160.571 -76.0345 44.2986 -42.7135 -163.8277 75.8355 -172.0474 66.8384 -53.4984 59.2475 -61.6055 177.6645 -175.5224 63.6245 -57.1054 -179.8673 -0.5623 0.0569 179.3619 179.6105 -0.0486 -0.3139 -179.973 -7.1195 -127.2116 113.9329 -130.2772 109.6306 -9.2248 110.8638 -9.2283 -128.0838 -29.488 152.7865 88.7897 -88.9358 -151.7829 30.4916 -17.7539 99.4763 -139.5141 101.1429 -141.6269 -20.6174 -138.5212 -21.2909 99.7186 36.3153 155.4928 -83.3215 -81.4183 37.7592 158.9449 158.1389 -82.6836 38.5021 -177.3064 3.4378 0.4548 -178.801 177.0314 -3.0041 -0.6994 179.265 0.4541 -179.8757 -179.5102 0.16 0.0547 179.6753 -179.6245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,11,5,7,13,10,8,4,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,13.1/rA:27O1NNCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s2s6;s4;s2;s3s8;s8;s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.891991 0.000000 1.244837 4.184050 0.000000 4.838443 1.504965 3.830791 0.000000 5.763334 2.477472 4.744988 1.555963 0.000000 6.239201 2.460179 5.437295 2.477982 1.536663 0.000000 5.470792 1.499773 4.871639 2.407293 2.448523 1.541202 0.000000 3.557510 2.483504 2.425921 1.520191 2.532232 3.549085 3.347668 0.000000 6.042574 1.490630 5.377309 2.481699 3.426903 3.335194 2.483359 3.645242 0.000000 2.288711 2.796017 1.391079 2.549776 3.581780 4.192530 3.556319 1.392992 4.033692 0.000000 4.051760 3.791453 2.806925 2.517663 3.119753 4.448128 4.593581 1.408957 4.811174 2.419598 0.000000 3.550546 4.894885 2.415137 3.797419 4.397773 5.629395 5.664581 2.415443 5.973654 2.771614 1.392214 0.000000 2.286093 5.052047 1.387915 4.309443 5.068950 6.045360 5.778858 2.789503 6.209900 2.396297 2.421587 1.395195 0.000000 5.505653 2.169424 4.449894 1.120830 2.205608 3.259391 3.281220 2.138382 2.493242 3.276260 2.733368 4.055728 4.752832 0.000000 6.704180 3.215208 5.617183 2.201106 1.101484 2.193008 3.290916 3.276600 3.791343 4.490567 3.563957 4.900960 5.778472 2.326983 0.000000 5.493109 3.256496 4.450762 2.211781 1.104354 2.186898 3.124368 2.529157 4.403030 3.523214 2.789781 3.886577 4.591429 2.930514 1.764639 0.000000 6.417875 3.351251 5.690050 3.322581 2.196565 1.102239 2.197578 4.089033 4.364531 4.592941 4.881716 5.918973 6.266782 4.203173 2.862579 2.343130 0.000000 7.275986 3.045589 6.459457 3.147861 2.190082 1.103193 2.194162 4.433157 3.464542 5.170873 5.269439 6.532630 7.043319 3.651491 2.344785 2.982962 1.765862 0.000000 4.799194 2.105249 4.368670 2.917158 2.996727 2.196753 1.112525 3.374099 3.322026 3.209134 4.639334 5.496082 5.384468 3.946344 4.003068 3.333158 2.386927 3.057136 0.000000 6.285114 2.173164 5.804227 3.337649 3.373379 2.211757 1.104365 4.375647 2.563579 4.494506 5.649465 6.730637 6.795689 4.040620 4.044880 4.134635 2.786582 2.403738 1.781026 0.000000 5.950747 2.123902 5.268794 2.734713 3.974421 4.220552 3.428780 3.648026 1.102405 4.039276 4.677862 5.763289 6.012797 2.402734 4.251315 4.882104 5.259487 4.405992 4.144666 3.629123 0.000000 6.976309 2.194994 6.213802 2.812726 3.359810 3.216730 2.805541 4.213494 1.099443 4.848686 5.224149 6.503402 6.923196 2.631500 3.433557 4.441507 4.295952 3.008391 3.836923 2.762882 1.789678 0.000000 6.333742 2.118648 5.861126 3.426026 4.295027 3.882371 2.738327 4.452535 1.102921 4.559301 5.719840 6.794517 6.854905 3.573293 4.744972 5.237928 4.809151 3.963902 3.438026 2.425596 1.769046 1.785904 0.000000 2.521401 2.426571 2.128703 2.803100 3.855823 4.079788 3.079955 2.183260 3.617567 1.100014 3.431768 3.870784 3.374798 3.603560 4.831205 3.992334 4.499704 5.017890 2.622412 3.851208 3.750726 4.547971 3.900519 0.000000 5.138122 4.175579 3.893287 2.715026 3.009040 4.504279 4.936554 2.172475 5.019225 3.408074 1.086375 2.155546 3.406402 2.636842 3.110336 2.718488 4.981463 5.163478 5.172228 5.960713 4.886072 5.214844 6.030759 4.340011 0.000000 4.428413 5.886279 3.394735 4.677827 5.127817 6.453730 6.640429 3.412436 6.906408 3.863088 2.161763 1.091681 2.146791 4.802763 5.474871 4.531279 6.702224 7.307957 6.507909 7.717426 6.649899 7.356295 7.779217 4.961918 2.495171 0.000000 2.518777 6.099950 2.122059 5.401467 6.126457 7.078671 6.793306 3.881337 7.249960 3.369990 3.425587 2.185534 1.092551 5.826105 6.828923 5.581168 7.230037 8.095782 6.316604 7.795421 7.016452 7.994158 7.850531 4.244594 4.328749 2.508784 0.000000 1.4642767 0.5088824 0.4497533 -9.92828 -9.92313 -9.91987 -9.91972 -9.91340 -9.90604 -9.90179 -9.89928 -1.04918 -0.85202 -0.82112 -0.73199 -0.71257 -0.70864 -0.66237 -0.62234 -0.59307 -0.56757 -0.52836 -0.52074 -0.46932 -0.46255 -0.44447 -0.43269 -0.42517 -0.41811 -0.39646 -0.39163 -0.37645 -0.36961 -0.36656 -0.35442 -0.33521 -0.32987 -0.31587 -0.31109 -0.30510 -0.29148 -0.28194 -0.23770 -0.19091 -0.17774 -0.17138 -0.06019 -0.04592 0.05707 0.06283 0.07853 0.09397 0.09830 0.10163 0.10778 0.11782 0.11978 0.12409 0.13897 0.14441 0.14743 0.15873 0.16474 0.17622 0.18298 0.18637 0.19678 0.20238 0.22131 0.22342 0.23623 0.24296 0.25048 0.25998 0.27085 0.27449 0.27695 0.28614 0.29168 0.30568 0.31589 0.32951 0.34235 0.34930 0.35669 0.36592 0.36856 0.37682 0.38339 0.38488 0.38978 0.40614 0.41452 0.43034 0.43839 0.45084 0.45772 0.47178 0.49636 0.50486 0.52381 0.56489 0.57317 0.59492 0.60932 0.62331 0.62999 0.64532 0.64837 0.70484 0.73904 0.76727 0.81066 0.81877 0.84393 0.86251 0.88993 0.90479 0.93110 0.94079 0.94759 0.95990 0.97581 0.99409 1.00542 1.01733 1.04732 1.05961 1.10180 1.11082 1.12676 1.14329 1.15982 1.20613 1.21431 1.24879 1.30742 1.35485 1.37774 1.46309 1.49358 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13255 0.85909 0.96756 0.95571 1.28541 0.95326 1.11986 0.42152 0.23063 0.40086 1.15952 0.83074 0.83848 0.78392 1.03788 1.04569 0.89309 0.25962 0.24912 0.04778 1.15935 0.83078 0.87633 0.59104 1.03823 0.98851 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0.49851 0.18257 0.51921 0.23077 0.51499 0.25690 0.50846 0.21697 -3.4838 4.1670 -0.5152 5.4558 -73.5986 -82.3698 -77.4390 11.1980 0.2973 0.7412 4.2038 -4.5673 0.3635 11.1980 0.2973 0.7412 10.2039 34.3464 7.8357 -16.2010 32.1812 1.5359 -2.4880 -0.0787 -2.3668 5.6071 -2266.2181 -723.0219 -406.4636 136.2270 -65.3716 96.3088 -20.7391 -84.3187 -23.6927 -559.3612 -476.6510 -192.6578 12.0383 -36.5711 5.5337 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,11,5,7,13,10,8,4,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,13.1/rA:27O1NNCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s2s6;s4;s2;s3s8;s8;s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.040029 0.000000 1.333196 4.254188 0.000000 4.900965 1.485956 3.828861 0.000000 5.611878 2.418062 4.625988 1.575451 0.000000 6.212554 2.360706 5.462670 2.491197 1.559420 0.000000 6.261365 1.481473 5.538837 2.383310 2.437751 1.541789 0.000000 3.657572 2.510053 2.442645 1.525609 2.590129 3.695066 3.725018 0.000000 5.408271 1.471295 4.685951 2.494390 3.766198 3.741328 2.496757 3.185740 0.000000 2.369629 2.877858 1.394693 2.532519 3.403524 4.146530 4.147636 1.403375 3.482253 0.000000 4.164324 3.787610 2.831141 2.562555 3.433779 4.803041 4.934173 1.418813 4.264630 2.436551 0.000000 3.644657 4.914780 2.427973 3.846780 4.647161 5.977044 6.152597 2.436630 5.294225 2.785823 1.414087 0.000000 2.367976 5.096747 1.396361 4.333534 5.130168 6.247015 6.397966 2.809082 5.464565 2.405841 2.444905 1.399301 0.000000 5.723903 2.155319 4.557872 1.121148 2.201528 3.162277 2.866155 2.144977 2.674454 3.383902 2.661062 4.052785 4.814227 0.000000 6.526381 3.212945 5.442446 2.207817 1.104063 2.216612 3.051784 3.244822 4.394931 4.293098 3.728598 5.011380 5.732049 2.305779 0.000000 5.140001 3.132597 4.211043 2.225865 1.102570 2.217145 3.320101 2.611153 4.507991 3.190188 3.337119 4.317354 4.677700 2.991580 1.780086 0.000000 5.811130 2.778982 5.262263 3.074610 2.200837 1.103432 2.176057 3.952943 4.180339 4.043297 5.159355 6.158977 6.197998 3.963656 3.049919 2.379648 0.000000 7.274324 3.331830 6.508951 3.383995 2.229315 1.103620 2.212474 4.660509 4.605209 5.213331 5.639123 6.857764 7.224629 3.832484 2.415450 2.854940 1.788337 0.000000 6.551632 2.135695 6.025528 3.347597 3.410177 2.223628 1.104630 4.530128 2.829924 4.677813 5.832586 6.962398 7.038789 3.895356 4.091486 4.155669 2.440924 2.750865 0.000000 7.165816 2.167188 6.336107 2.796744 2.885525 2.200539 1.120653 4.278360 2.761565 4.946405 5.302502 6.623804 7.054510 2.841370 3.120414 3.928156 3.086678 2.452581 1.798993 0.000000 4.706944 2.120108 4.001405 2.756453 4.224586 4.476700 3.436852 2.885746 1.104087 3.008708 3.829910 4.647908 4.716866 2.954530 4.893850 4.786157 4.805999 5.432601 3.790138 3.793410 0.000000 6.333489 2.168547 5.485873 2.826460 4.069961 4.134190 2.846613 3.697504 1.119315 4.304316 4.529761 5.669097 6.069540 2.545755 4.437825 4.957460 4.796935 4.824259 3.313438 2.652064 1.799667 0.000000 5.812793 2.116069 5.308003 3.435100 4.512807 4.138111 2.740414 4.121355 1.104165 4.152187 5.286935 6.236915 6.242389 3.717410 5.208230 5.236558 4.425564 4.949954 2.623363 3.057954 1.784414 1.800686 0.000000 2.551179 2.574039 2.110049 2.777495 3.515155 3.831770 3.720322 2.193465 3.227774 1.090314 3.444832 3.874461 3.366700 3.765562 4.542600 3.386269 3.540997 4.929067 4.020540 4.660973 2.919849 4.223118 3.641060 0.000000 5.258798 4.147547 3.925630 2.783746 3.523507 4.979838 5.120761 2.188120 4.583777 3.432618 1.094515 2.187224 3.438734 2.467744 3.488347 3.596426 5.528074 5.663515 6.120441 5.271208 4.291773 4.592583 5.669685 4.363575 0.000000 4.511533 5.900184 3.405157 4.746390 5.478436 6.892748 7.104287 3.439919 6.219926 3.879522 2.189366 1.094194 2.145890 4.782717 5.682927 5.137485 7.131224 7.707533 7.962789 7.488669 5.556805 6.478269 7.197538 4.967420 2.539468 0.000000 2.524487 6.129621 2.096614 5.419609 6.175183 7.268698 7.438967 3.896331 6.439468 3.356430 3.463400 2.213704 1.090510 5.896818 6.775972 5.648929 7.144850 8.247894 8.031404 8.124799 5.624451 7.067080 7.159516 4.202819 4.383885 2.544714 0.000000 1.4386991 0.4881777 0.4526903 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5359 LenP2D= 18569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.26D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 158 158 158 158 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.078143695583 -573.164219780732 -0.086076085148 -573.193597655494 -0.029377874763 -572.665666796495 0.527930859000 -573.299687183892 -0.634020387397 -573.330002763845 -0.030315579953 -573.345994399670 -0.015991635825 -573.346636556049 -0.000642156379 -573.346687007033 -0.000050450984 -573.346707600586 -0.000020593553 -573.346750654600 -0.000043054014 -573.346748739638 0.000001914962 -573.346751073011 -0.000002333373 -573.346751025936 0.000000047076 -573.346751089114 -0.000000063178 -573.346751090310 -0.000000001197 -573.346751090355 -0.000000000045 -573.346751090355 0.000000000000 -573.346751090 18 5.710506078641e+02 -2.932749835771e+03 9.895784065975e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37061285e+00 1.63940778e+00 -2.02681316e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035985923 -0.089043150 0.015358535 -0.016157588 0.010957966 -0.008259408 -0.024214847 0.065114977 -0.010192220 0.005645301 -0.010040202 -0.006325395 0.000569692 0.011664852 0.004949517 -0.010007218 0.001071425 0.005304967 0.011031575 -0.011602064 0.006107491 -0.000012325 0.002278508 -0.003841851 0.009569297 -0.010665485 -0.000755885 -0.015559317 -0.000915212 -0.002400154 -0.005157907 0.007163416 -0.001117717 0.010335278 0.002092751 0.002167686 0.007376316 0.014106801 0.000110356 -0.001320740 -0.006908947 0.005444561 -0.001427405 0.001443705 -0.000539837 0.001211984 -0.001003106 -0.001464881 -0.000092276 -0.000586013 0.001327285 -0.001141875 -0.000054883 -0.001908871 -0.003625439 0.002417356 0.001596050 0.001676965 -0.000353994 -0.003387469 0.000376848 0.001112650 -0.001110407 -0.006827739 0.007341325 0.000423954 -0.001124334 -0.000642812 -0.000027954 0.005727538 0.004655564 -0.000346009 -0.002548129 0.005207422 -0.001146628 0.002372153 0.000581768 0.000216475 -0.002661731 -0.005394620 -0.000182193 0.089043150 0.014438745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.365394465512 -573.365416753662 -0.000022288150 -573.365416640870 0.000000112793 -573.365416853416 -0.000000212546 -573.365416871821 -0.000000018405 -573.365416878358 -0.000000006537 -573.365416879773 -0.000000001415 -573.365416879790 -0.000000000017 -573.365416879801 -0.000000000010 -573.365416880 9 5.705694396284e+02 -2.919319885712e+03 9.831209266725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731401 -14.125289 -13.995806 -9.944967 -9.943223 -9.938325 -9.932864 -9.929891 -9.922949 -9.919509 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H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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0.83108 0.08294 0.19342 0.20214 1.17433 0.81413 0.74798 0.54074 0.91014 0.91273 0.80430 0.03493 0.20974 0.25403 1.17440 0.81417 0.75739 0.50512 0.93397 0.90636 0.77617 0.01443 0.06832 0.21606 1.17435 0.81421 0.76295 0.47701 0.91826 0.85402 0.82756 0.13910 0.07794 0.19917 0.51408 0.27746 0.51586 0.26486 0.51431 0.24852 0.51420 0.25442 0.51391 0.27339 0.51655 0.25140 0.51223 0.31040 0.51227 0.24631 0.50857 0.30133 0.51281 0.25779 0.50361 0.17522 0.51428 0.23582 0.51278 0.25673 0.50855 0.21283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.351877 -0.136943 0.044555 -0.162349 -0.466788 -0.436851 -0.373206 0.443467 -0.642799 -0.362694 -0.403055 -0.166376 -0.244571 0.208458 0.219276 0.237177 0.231388 0.212693 0.232041 0.177369 0.241418 0.190106 0.229394 0.321173 0.249897 0.230481 0.278616 0.00000 -1.19622008e+00 1.60044971e+00 -6.35883622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0405 4.0679 -1.6163 5.3296 -74.4318 -81.5106 -78.4219 10.9117 -3.9957 2.0172 3.6896 -3.3891 -0.3005 10.9117 -3.9957 2.0172 23.3928 21.5737 8.0686 -13.4526 32.4243 -9.1781 -0.4392 -0.4427 -10.9001 3.1890 -2322.2438 -662.3003 -480.2181 120.8065 -25.2356 80.1591 -9.1515 23.7655 -7.5000 -550.9730 -501.1330 -188.0294 14.7790 -18.5597 11.8885 0 -573.3654169 3.431E-9 2.941E-5 2.7431265,-2.5197421,-0.2233844,8.1126022,-2.9707028,1.4997364 C01 [X(C10H14N2O1)] -1.1962201 1.6004497 -0.6358836 @ 0.000016496 -0.000073646 0.000023973 -0.000052507 0.000034564 0.000001981 0.000024795 0.000139516 -0.000027409 0.000020852 -0.000006597 -0.000016286 0.000054586 0.000001280 0.000022468 -0.000035716 0.000020811 0.000024828 0.000031594 -0.000070802 -0.000020809 -0.000019764 -0.000023261 -0.000007534 0.000002123 -0.000007229 0.000005961 -0.000019079 -0.000003035 -0.000009389 0.000067322 0.000000159 0.000011918 -0.000039110 0.000032438 -0.000017761 -0.000021150 -0.000103353 0.000032936 -0.000009026 0.000002551 -0.000008843 0.000004770 0.000002594 0.000015990 -0.000009415 0.000014576 -0.000009453 0.000016084 0.000033811 -0.000004093 0.000008019 -0.000005340 -0.000020096 -0.000014648 0.000005773 -0.000000977 -0.000028777 0.000019308 0.000001335 -0.000001879 -0.000005596 0.000002190 -0.000005999 0.000002828 0.000003021 -0.000000759 0.000002171 0.000005109 0.000009534 -0.000000418 0.000001134 -0.000004575 -0.000004217 -0.000004309 0.000004170 -0.000012333 -0.000001507 0.000002059 0.000003446 -0.000004378 164.11979999999994 AuxInfo=1/0/N:9,12,6,11,5,7,13,10,8,4,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,13.1/rA:27O1NNCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s2s6;s4;s2;s3s8;s8;s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000211457 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:9,12,6,11,5,7,13,10,8,4,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,13.1/rA:27O1NNCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s2s6;s4;s2;s3s8;s8;s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32011.inp" -scrdir="/scratch/" chk=000211457-Freq.chk nprocshared=4 mem=3GB #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 000211457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000049 0.120878 0.033189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.767603e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.2640979145 158 368 158 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,11,5,7,13,10,8,4,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,13.1/rA:27O1NNCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s2s6;s4;s2;s3s8;s8;s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.040029 0.000000 1.333196 4.254188 0.000000 4.900965 1.485957 3.828862 0.000000 5.611877 2.418063 4.625988 1.575452 0.000000 6.212554 2.360707 5.462670 2.491197 1.559420 0.000000 6.261364 1.481473 5.538837 2.383310 2.437751 1.541789 0.000000 3.657572 2.510053 2.442645 1.525610 2.590129 3.695066 3.725018 0.000000 5.408271 1.471294 4.685951 2.494390 3.766198 3.741327 2.496757 3.185739 0.000000 2.369628 2.877858 1.394693 2.532520 3.403524 4.146530 4.147636 1.403375 3.482253 0.000000 4.164324 3.787610 2.831141 2.562555 3.433779 4.803041 4.934173 1.418814 4.264630 2.436551 0.000000 3.644657 4.914780 2.427973 3.846781 4.647161 5.977044 6.152597 2.436631 5.294225 2.785823 1.414088 0.000000 2.367976 5.096747 1.396361 4.333535 5.130167 6.247015 6.397965 2.809082 5.464564 2.405841 2.444905 1.399301 0.000000 5.723903 2.155320 4.557872 1.121148 2.201528 3.162277 2.866155 2.144977 2.674454 3.383902 2.661062 4.052785 4.814227 0.000000 6.526381 3.212946 5.442445 2.207816 1.104063 2.216612 3.051784 3.244821 4.394931 4.293098 3.728598 5.011380 5.732049 2.305778 0.000000 5.140001 3.132598 4.211043 2.225865 1.102570 2.217145 3.320101 2.611154 4.507991 3.190188 3.337120 4.317354 4.677700 2.991581 1.780086 0.000000 5.811130 2.778982 5.262263 3.074610 2.200836 1.103431 2.176056 3.952943 4.180338 4.043297 5.159355 6.158977 6.197998 3.963656 3.049919 2.379648 0.000000 7.274324 3.331831 6.508951 3.383995 2.229315 1.103620 2.212474 4.660510 4.605209 5.213331 5.639123 6.857765 7.224629 3.832485 2.415451 2.854940 1.788336 0.000000 6.551631 2.135694 6.025527 3.347597 3.410177 2.223627 1.104629 4.530127 2.829924 4.677812 5.832586 6.962398 7.038788 3.895356 4.091486 4.155669 2.440924 2.750865 0.000000 7.165816 2.167188 6.336107 2.796744 2.885525 2.200539 1.120654 4.278360 2.761566 4.946406 5.302502 6.623805 7.054510 2.841371 3.120414 3.928156 3.086677 2.452580 1.798993 0.000000 4.706944 2.120108 4.001405 2.756454 4.224586 4.476701 3.436852 2.885746 1.104087 3.008708 3.829910 4.647909 4.716866 2.954531 4.893850 4.786158 4.806000 5.432602 3.790138 3.793411 0.000000 6.333488 2.168547 5.485872 2.826460 4.069962 4.134191 2.846614 3.697504 1.119315 4.304316 4.529761 5.669098 6.069540 2.545756 4.437825 4.957461 4.796935 4.824259 3.313438 2.652065 1.799667 0.000000 5.812792 2.116068 5.308003 3.435100 4.512807 4.138111 2.740414 4.121354 1.104165 4.152187 5.286934 6.236915 6.242388 3.717411 5.208230 5.236558 4.425564 4.949954 2.623363 3.057954 1.784414 1.800686 0.000000 2.551179 2.574039 2.110049 2.777496 3.515155 3.831770 3.720321 2.193465 3.227773 1.090314 3.444832 3.874462 3.366700 3.765562 4.542600 3.386269 3.540997 4.929067 4.020539 4.660973 2.919850 4.223118 3.641059 0.000000 5.258798 4.147548 3.925630 2.783746 3.523508 4.979838 5.120761 2.188120 4.583778 3.432619 1.094515 2.187225 3.438734 2.467744 3.488347 3.596427 5.528074 5.663516 6.120441 5.271209 4.291773 4.592583 5.669685 4.363575 0.000000 4.511532 5.900185 3.405157 4.746390 5.478435 6.892748 7.104286 3.439919 6.219925 3.879522 2.189366 1.094193 2.145890 4.782716 5.682927 5.137485 7.131223 7.707533 7.962788 7.488669 5.556805 6.478269 7.197537 4.967420 2.539468 0.000000 2.524487 6.129621 2.096613 5.419610 6.175183 7.268699 7.438967 3.896331 6.439467 3.356430 3.463401 2.213704 1.090511 5.896818 6.775972 5.648929 7.144850 8.247895 8.031404 8.124799 5.624451 7.067080 7.159516 4.202819 4.383886 2.544715 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,6,11,5,7,13,10,8,4,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,13.1/rA:27O1NNCCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s2s6;s4;s2;s3s8;s8;s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4386990 0.4881777 0.4526903 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5359 LenP2D= 18569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.26D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.100089172545 -573.161298225078 -0.061209052532 -573.123508085026 0.037790140052 -572.750643188808 0.372864896218 -572.750749141019 -0.000105952211 -572.327631815325 0.423117325694 -572.823671535332 -0.496039720007 -572.707274690995 0.116396844337 -573.350362682017 -0.643087991022 -573.349541725086 0.000820956930 -573.356032893015 -0.006491167929 -573.365247472392 -0.009214579376 -573.365342379848 -0.000094907456 -573.365389625723 -0.000047245875 -573.365390143077 -0.000000517355 -573.365390202492 -0.000000059415 -573.365390215004 -0.000000012512 -573.365390215409 -0.000000000405 -573.365390215466 -0.000000000057 -573.365390215456 0.000000000010 -573.365390215 20 5.705695802391e+02 -2.919320141617e+03 9.831210732475e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.64D+02 1.32D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.48D+02 2.81D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 8.42D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.86D-04 1.57D-03. 45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 2.85D-08 2.42D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 6.35D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 1.26D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.576 4.818 126.285 2.332 16.503 92.020 268.282 46.856 309.740 25.659 85.634 166.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.400S 2017-11-19T17:56:16.000+01:00 -18.73140 -14.12529 -13.99581 -9.94496 -9.94322 -9.93832 -9.93286 -9.92989 -9.92295 -9.91951 -9.91423 -9.90432 -9.90037 -0.99423 -0.85788 -0.81540 -0.73185 -0.71543 -0.71196 -0.66112 -0.61473 -0.59401 -0.57430 -0.52872 -0.52018 -0.47468 -0.46179 -0.44376 -0.44121 -0.41230 -0.40908 -0.39773 -0.39152 -0.38289 -0.37919 -0.36097 -0.34457 -0.33400 -0.33187 -0.31964 -0.31689 -0.30343 -0.29015 -0.28724 -0.24333 -0.18640 -0.17949 -0.17238 -0.07135 -0.05670 0.05698 0.06625 0.07507 0.08471 0.09525 0.10293 0.10885 0.12144 0.12448 0.13208 0.13617 0.13998 0.14373 0.15149 0.16052 0.16633 0.17698 0.17831 0.19268 0.19904 0.20039 0.21236 0.22267 0.23274 0.23857 0.25345 0.25854 0.26647 0.27540 0.28625 0.29421 0.29558 0.31981 0.32511 0.33635 0.34347 0.34826 0.34928 0.35460 0.36785 0.37975 0.38306 0.39456 0.40323 0.41031 0.41494 0.43027 0.44905 0.46838 0.48936 0.50078 0.51439 0.52386 0.55627 0.56338 0.57722 0.60599 0.60811 0.61204 0.64619 0.65234 0.68697 0.72349 0.75152 0.83224 0.84570 0.86383 0.88072 0.88552 0.90942 0.91759 0.92930 0.93511 0.95509 0.98353 1.00750 1.01258 1.02573 1.04834 1.06220 1.10144 1.11209 1.12980 1.13988 1.16925 1.19594 1.19830 1.22411 1.29097 1.33335 1.41302 1.45776 1.48981 1.55739 1.65796 22.32987 22.47656 22.51505 22.57107 22.58575 22.60527 22.64985 22.66923 22.67706 22.72814 31.40950 31.53848 41.54262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.351895 -0.136996 0.044474 -0.162260 -0.466665 -0.436996 -0.373112 0.443497 -0.642723 -0.362671 -0.403044 -0.166407 -0.244484 0.208397 0.219228 0.237137 0.231413 0.212703 0.232050 0.177354 0.241397 0.190081 0.229372 0.321181 0.249879 0.230492 0.278599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.351895 -0.136996 0.044474 0.046137 -0.010301 0.007120 0.036292 0.443497 0.018128 -0.041490 -0.153165 0.064085 0.034115 0.00000 1.23674154e+00 1.51050563e+00 7.65309862e-01 1.55575865e+02 4.81792915e+00 1.26285162e+02 2.33206052e+00 1.65027410e+01 9.20204299e+01 -16.3847 -7.3570 -0.0007 -0.0006 -0.0003 9.1960 21.7110 38.0173 96.0140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6205 37.7968 95.9626 141.6963 180.4702 202.9228 222.7882 257.6163 291.9622 298.5494 403.1256 453.7696 470.9267 535.3352 552.7701 595.7114 611.1126 640.8283 685.8361 718.7050 785.6897 812.3077 863.8907 868.5997 881.4283 900.0358 930.5550 951.8942 958.1939 977.8860 997.4266 1044.8364 1051.4223 1074.8034 1088.0123 1106.6493 1134.0332 1158.5704 1166.3681 1182.0737 1202.2813 1222.9759 1232.7395 1256.4350 1276.7336 1280.9903 1284.5753 1290.6725 1311.7592 1333.7464 1349.9188 1419.7869 1435.6394 1465.1976 1468.3307 1476.4059 1477.7833 1479.1187 1491.6358 1545.9445 1610.5107 2827.1054 2847.7842 2866.6339 3014.9780 3023.6595 3028.0316 3041.9170 3072.8704 3083.2233 3094.8251 3146.0254 3167.2781 3208.0117 3213.4628 2.3935 4.0835 3.6857 3.7309 1.7747 4.9465 1.1625 3.0626 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