Gaussian 09 GINC-KIMIK2064 CBGUSER 000259193 EM64L-G09RevD.01 21-Feb-2018 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 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27OO1NNC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s1s10;s11s12;s2s4s8;s1;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14944.inp" -scrdir="/scratch/" chk=000259193.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 000259193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 13 15 15 15 12 15 14 7 9 19 14 23 24 6 7 10 8 9 11 14 16 17 18 12 20 13 21 13 22 25 26 27 1.3799 1.4475 1.2197 1.408 1.4005 1.0003 1.3962 1.0082 1.0091 1.4407 1.4348 1.4113 1.4796 1.3939 1.4136 1.521 1.1132 1.115 1.0775 1.3841 1.0828 1.3757 1.087 1.434 1.089 1.0979 1.0936 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 9 14 14 23 6 6 7 5 5 8 3 3 5 6 6 6 14 14 16 3 3 6 5 5 12 7 7 13 1 1 10 11 11 12 2 2 4 1 1 1 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 19 19 23 24 24 7 10 10 8 9 9 5 11 11 14 16 17 16 17 17 6 18 18 12 20 20 13 21 21 10 13 13 12 22 22 4 8 8 25 26 27 26 27 27 117.7143 108.4367 125.5609 126.0019 121.7969 118.9781 115.9229 106.9373 133.3197 119.742 126.219 107.5072 126.2735 107.6498 130.3081 122.042 113.0102 110.7437 110.8475 109.0855 107.9569 104.8357 109.4689 121.9663 128.5647 117.0234 119.9039 123.0659 117.7446 120.7071 121.5483 125.759 110.8465 123.3936 120.054 121.9577 117.9881 119.9705 123.1379 116.7905 101.7967 110.3494 110.3573 111.0072 110.99 111.9077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 9 9 19 19 7 7 19 19 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 5 9 9 9 5 5 8 8 3 3 5 5 6 6 16 16 17 17 5 5 20 20 7 7 21 21 1 1 10 10 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 7 7 7 7 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 10 13 25 26 27 5 11 5 11 6 18 6 18 2 8 2 8 8 9 8 9 3 11 3 11 12 20 12 20 14 16 17 14 16 17 3 18 3 18 13 21 13 21 2 4 2 4 2 4 1 13 1 13 12 22 12 22 11 22 11 22 -2.1036 178.232 -179.1164 62.9752 -61.2245 -0.0963 179.7732 179.6846 -0.4459 0.0188 -179.8534 -179.761 0.3669 167.8526 -15.689 9.2141 -174.3275 179.6968 -0.1235 0.0765 -179.7439 0.1349 -179.7478 179.8168 -0.0659 179.7104 -1.2084 0.1286 179.2099 -91.1909 31.5413 147.4672 88.5966 -148.6712 -32.7453 0.0661 179.9274 -179.7541 0.1071 -179.7784 0.2626 0.0749 -179.8841 -132.7355 50.9286 103.6139 -72.722 -9.7737 173.8904 -179.8357 -0.2113 1.1147 -179.261 -0.148 -179.9572 179.8106 0.0014 179.9018 -0.2815 0.2279 -179.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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= 6555 NPrTT= 33762 LenC2= 6067 LenP2D= 20659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.32D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00891 0.01062 0.01366 0.01563 0.01631 0.01716 0.01725 0.01758 0.01868 0.01897 0.01951 0.01970 0.02006 0.02036 0.02121 0.02172 0.02218 0.03506 0.03615 0.04870 0.05846 0.09947 0.10130 0.10580 0.13853 0.14614 0.15643 0.15988 0.15998 0.16000 0.16002 0.16010 0.16023 0.16064 0.16659 0.21806 0.22428 0.22876 0.23661 0.23935 0.24537 0.24800 0.24954 0.25366 0.28103 0.29587 0.31949 0.32197 0.32327 0.33937 0.34242 0.34387 0.34850 0.35057 0.35195 0.35394 0.35929 0.36394 0.37388 0.39255 0.39958 0.41351 0.42036 0.42538 0.43973 0.44225 0.45677 0.46360 0.46519 0.47323 0.47900 0.49497 0.50880 0.86755 RFO step: Lambda=-4.74191824D-08. 1 2 0.00058049 0.00000018 0.00000095 0.00000094 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 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 2.66200 2.76474 2.39409 2.65130 2.64529 1.92222 2.60934 1.92743 1.92601 2.75072 2.71368 2.68943 2.84597 2.64361 2.67250 2.92571 2.09048 2.09094 2.05773 2.66312 2.06684 2.65191 2.06995 2.70365 2.06735 2.07864 2.09374 2.09365 2.04430 1.90436 2.18958 2.18918 2.10758 2.07394 2.10029 1.87574 2.31671 2.09073 2.21050 1.85815 2.21407 1.87131 2.28439 2.12747 2.04477 1.94134 1.93097 1.84003 1.84900 1.84441 1.91521 2.11532 2.25259 2.05990 2.09720 2.12609 2.05524 2.12734 2.10060 2.17330 1.98857 2.12132 2.11170 2.11515 2.05634 2.14150 2.11863 2.02281 1.83753 1.94398 1.94326 1.91460 1.91473 1.90859 -0.00826 3.13498 -3.13769 1.07149 -1.06390 -0.00011 -3.13669 3.13013 -0.00644 -0.00175 3.12894 -3.13199 -0.00131 -3.09258 0.07312 -0.00692 -3.12442 -3.11322 -0.00285 0.02668 3.13705 0.00183 3.13896 -3.13833 -0.00121 -3.13652 0.00638 0.00322 -3.13706 -1.23089 0.88677 2.93113 1.94813 -2.21740 -0.17304 0.00283 -3.12675 3.11312 -0.01646 3.13522 -0.00395 -0.00073 -3.13990 2.91060 -0.25475 0.74089 -2.42446 -1.20927 1.90857 3.13994 -0.00341 -0.00298 3.13685 0.00059 -3.13994 3.13980 -0.00073 3.14153 -0.00109 0.00153 -3.14110 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00006 0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00019 0.00006 -0.00001 -0.00011 -0.00003 -0.00014 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00010 0.00005 0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00012 0.00002 0.00000 0.00004 0.00026 0.00015 0.00009 -0.00002 -0.00016 -0.00015 0.00001 0.00002 -0.00001 0.00023 0.00005 0.00029 0.00040 0.00016 0.00028 0.00005 -0.00026 -0.00016 -0.00016 -0.00006 0.00018 0.00025 0.00006 0.00013 0.00019 0.00024 0.00010 0.00047 0.00052 0.00038 0.00000 -0.00001 -0.00024 -0.00025 0.00018 0.00009 0.00005 -0.00004 -0.00054 -0.00078 -0.00066 -0.00090 -0.00045 -0.00069 0.00012 -0.00004 0.00004 -0.00012 -0.00004 -0.00007 0.00005 0.00002 -0.00011 -0.00008 0.00004 0.00007 0.00001 -0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00004 -0.00005 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00005 0.00003 0.00001 -0.00004 0.00010 -0.00008 -0.00004 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00002 -0.00005 -0.00001 0.00005 0.00006 -0.00003 -0.00004 -0.00003 0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00006 -0.00001 0.00007 -0.00006 0.00005 0.00004 -0.00003 -0.00001 0.00000 0.00022 0.00000 0.00000 0.00005 -0.00002 0.00027 -0.00003 0.00018 -0.00012 -0.00004 -0.00013 0.00005 -0.00004 0.00017 0.00011 -0.00025 -0.00031 0.00005 0.00036 -0.00018 0.00013 -0.00039 -0.00012 -0.00019 0.00008 0.00017 0.00009 -0.00008 -0.00016 -0.00023 -0.00022 -0.00029 -0.00059 -0.00059 -0.00066 -0.00020 -0.00010 0.00011 0.00021 0.00029 0.00019 -0.00005 -0.00015 -0.00006 -0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00017 0.00006 -0.00009 0.00014 0.00003 -0.00003 0.00012 0.00007 0.00018 0.00023 -0.00004 0.00002 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00007 -0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00017 0.00001 -0.00002 -0.00006 0.00003 -0.00016 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00010 0.00012 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00019 0.00012 0.00002 0.00004 0.00001 0.00053 0.00011 0.00027 -0.00015 -0.00020 -0.00029 0.00006 -0.00002 0.00016 0.00034 -0.00021 -0.00002 0.00045 0.00052 0.00010 0.00018 -0.00064 -0.00028 -0.00035 0.00002 0.00035 0.00034 -0.00003 -0.00003 -0.00003 0.00002 -0.00019 -0.00012 -0.00007 -0.00028 -0.00020 -0.00011 -0.00013 -0.00004 0.00047 0.00028 0.00000 -0.00019 -0.00060 -0.00079 -0.00067 -0.00086 -0.00048 -0.00066 -0.00006 0.00002 -0.00005 0.00003 -0.00001 -0.00010 0.00018 0.00009 0.00007 0.00015 0.00000 0.00008 2.66199 2.76472 2.39405 2.65130 2.64530 1.92223 2.60934 1.92743 1.92604 2.75073 2.71368 2.68943 2.84594 2.64362 2.67251 2.92573 2.09050 2.09093 2.05773 2.66313 2.06685 2.65192 2.06996 2.70364 2.06735 2.07864 2.09374 2.09366 2.04433 1.90437 2.18960 2.18916 2.10766 2.07388 2.10027 1.87573 2.31672 2.09073 2.21047 1.85816 2.21409 1.87132 2.28440 2.12745 2.04494 1.94135 1.93095 1.83997 1.84903 1.84424 1.91520 2.11530 2.25263 2.05992 2.09717 2.12609 2.05526 2.12732 2.10060 2.17331 1.98857 2.12130 2.11170 2.11515 2.05634 2.14147 2.11852 2.02293 1.83752 1.94401 1.94328 1.91458 1.91472 1.90859 -0.00807 3.13510 -3.13767 1.07153 -1.06389 0.00041 -3.13657 3.13040 -0.00659 -0.00195 3.12865 -3.13193 -0.00133 -3.09242 0.07346 -0.00713 -3.12443 -3.11278 -0.00233 0.02679 3.13723 0.00119 3.13868 -3.13868 -0.00119 -3.13617 0.00673 0.00319 -3.13710 -1.23092 0.88678 2.93094 1.94801 -2.21747 -0.17332 0.00263 -3.12686 3.11299 -0.01650 3.13569 -0.00367 -0.00072 -3.14009 2.91000 -0.25554 0.74021 -2.42532 -1.20975 1.90790 3.13989 -0.00339 -0.00303 3.13688 0.00058 -3.14004 3.13997 -0.00064 -3.14158 -0.00094 0.00153 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.002907 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.058566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 13 15 15 15 12 15 14 7 9 19 14 23 24 6 7 10 8 9 11 14 16 17 18 12 20 13 21 13 22 25 26 27 1.4087 1.463 1.2669 1.403 1.3998 1.0172 1.3808 1.02 1.0192 1.4556 1.436 1.4232 1.506 1.3989 1.4142 1.5482 1.1062 1.1065 1.0889 1.4093 1.0937 1.4033 1.0954 1.4307 1.094 1.1 1.108 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 9 14 14 23 6 6 7 5 5 8 3 3 5 6 6 6 14 14 16 3 3 6 5 5 12 7 7 13 1 1 10 11 11 12 2 2 4 1 1 1 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 19 19 23 24 24 7 10 10 8 9 9 5 11 11 14 16 17 16 17 17 6 18 18 12 20 20 13 21 21 10 13 13 12 22 22 4 8 8 25 26 27 26 27 27 117.1298 109.1119 125.4539 125.4307 120.7557 118.8281 120.338 107.4721 132.7377 119.7902 126.6521 106.4641 126.8569 107.2183 130.8859 121.8952 117.1567 111.2307 110.6364 105.4261 105.94 105.6766 109.7333 121.199 129.0641 118.0236 120.1606 121.8158 117.7568 121.8877 120.3554 124.5206 113.9366 121.5427 120.9913 121.1892 117.8195 122.6987 121.3884 115.8982 105.2827 111.3821 111.3408 109.6987 109.706 109.3539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 15 15 12 12 12 9 9 19 19 7 7 19 19 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 5 9 9 9 5 5 8 8 3 3 5 5 6 6 16 16 17 17 5 5 20 20 7 7 21 21 1 1 10 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 15 15 15 7 7 7 7 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 10 13 25 26 27 5 11 5 11 6 18 6 18 2 8 2 8 8 9 8 9 3 11 3 11 12 20 12 20 14 16 17 14 16 17 3 18 3 18 13 21 13 21 2 4 2 4 2 4 1 13 1 13 12 22 12 22 11 22 11 -0.4731 179.6209 -179.7763 61.3916 -60.9573 -0.0064 -179.7189 179.3433 -0.3692 -0.1 179.2751 -179.4499 -0.0748 -177.1916 4.1892 -0.3966 -179.0158 -178.3746 -0.1635 1.5287 179.7398 0.105 179.849 -179.8131 -0.0691 -179.7093 0.3658 0.1844 -179.7405 -70.5246 50.808 167.9413 111.6196 -127.0478 -9.9145 0.1622 -179.1493 178.3686 -0.943 179.6348 -0.2265 -0.0417 -179.903 166.765 -14.5962 42.4496 -138.9116 -69.2861 109.3527 179.9054 -0.1954 -0.171 179.7282 0.0337 -179.9051 179.8972 -0.0416 -180.0034 -0.0626 0.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27OO1NNC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s1s10;s11s12;s2s4s8;s1;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.430645 0.000000 5.514518 5.418345 0.000000 5.536341 2.266784 4.703297 0.000000 3.697101 4.626153 2.294755 3.371993 0.000000 5.049469 3.526622 2.281661 2.951940 1.440669 0.000000 4.120540 5.652081 1.407956 4.449417 1.434776 2.310512 0.000000 5.707396 2.414382 3.715293 2.485342 2.604597 1.479633 3.748937 0.000000 5.953188 4.183541 1.400541 3.916586 2.286234 1.393949 2.278400 2.563779 0.000000 2.460108 5.180425 3.626640 3.574049 1.411280 2.618597 2.461575 3.287422 3.681073 0.000000 3.603506 6.924883 2.560400 5.454038 2.491776 3.663489 1.413604 5.040132 3.665925 2.885008 0.000000 1.379912 6.495378 4.138283 4.714308 2.383792 3.791517 2.751969 4.644980 4.598951 1.384098 2.434126 0.000000 2.317115 7.275561 3.746972 5.552799 2.815236 4.222960 2.387760 5.389163 4.617082 2.481342 1.375686 1.434036 0.000000 6.233289 1.219693 4.515074 1.396167 3.454929 2.502415 4.557367 1.520974 3.398429 3.966355 5.784582 5.276329 6.071716 0.000000 1.447498 7.245660 6.388111 5.422456 4.273330 5.417684 5.069035 5.707976 6.547184 2.866636 4.842603 2.420177 3.666364 6.122406 0.000000 5.275347 3.027684 4.381970 2.864028 2.792623 2.143664 4.121393 1.113195 3.409980 3.026342 5.257833 4.393760 5.355748 2.158659 5.062929 0.000000 6.685880 2.538007 4.084833 3.395233 3.452441 2.146380 4.409135 1.115044 2.770420 4.263709 5.764112 5.595169 6.247642 2.145324 6.688614 1.765836 0.000000 7.023553 4.149337 2.172666 4.401817 3.340358 2.230885 3.301525 2.961880 1.077522 4.714200 4.648379 5.674040 5.669949 3.653366 7.572491 3.931088 2.797593 0.000000 6.234487 6.202063 1.000259 5.576646 3.261232 3.244494 2.149634 4.634883 2.146851 4.539705 2.916140 4.883657 4.247028 5.382999 7.218460 5.346192 4.892309 2.561123 0.000000 2.789442 4.815979 4.459666 3.275771 2.165170 2.941630 3.444212 3.095510 4.223827 1.082828 3.967758 2.173402 3.474248 3.655900 2.613925 2.543428 4.093505 5.166100 5.422904 0.000000 4.470868 7.752466 2.882854 6.355787 3.475389 4.486977 2.179276 5.926678 4.196712 3.971954 1.087023 3.433368 2.153827 6.660449 5.795328 6.233193 6.564030 5.055505 2.859171 5.054667 0.000000 2.458138 8.319196 4.693867 6.509934 3.902151 5.311863 3.397615 6.464261 5.661248 3.436561 2.159713 2.169830 1.089011 7.112518 3.905160 6.383320 7.329218 6.698653 5.065041 4.337992 2.520842 0.000000 4.626757 3.171072 4.201186 1.008191 2.682737 2.680423 3.716157 2.676749 3.683040 2.758483 4.579863 3.785095 4.595322 2.109288 4.658563 2.960703 3.729115 4.376220 5.088652 2.631712 5.503512 5.526692 0.000000 6.197024 2.505201 5.451429 1.009076 4.282617 3.880828 5.248201 3.408201 4.699652 4.439063 6.183291 5.467403 6.266961 2.081492 6.041799 3.810881 4.209845 5.084798 6.255572 4.135507 7.033262 7.166974 1.710020 0.000000 1.987541 8.287331 7.353428 6.419595 5.313244 6.500255 5.995230 6.802982 7.597047 3.920577 5.587780 3.259715 4.298873 7.181071 1.097861 6.136457 7.779475 8.634682 8.138097 3.710645 6.451712 4.275592 5.653028 6.969284 0.000000 2.095716 6.596765 6.394563 4.675911 4.218678 5.225067 5.152532 5.367646 6.417918 2.857576 5.101695 2.739322 4.050469 5.524202 1.093558 4.778150 6.407319 7.402784 7.266637 2.410862 6.094408 4.417414 3.964216 5.184196 1.806086 0.000000 2.096040 7.077549 6.375358 5.516377 4.211075 5.224899 5.132143 5.383445 6.408756 2.860036 5.073800 2.727205 4.024973 5.985447 1.093857 4.593596 6.261936 7.395410 7.242080 2.426792 6.061417 4.388110 4.856958 6.241436 1.806145 1.812463 0.000000 0.8718874 0.4251931 0.3072911 -9.95809 -9.94689 -9.93715 -9.93282 -9.91053 -9.90756 -9.90676 -9.90283 -9.90215 -9.89986 -0.97754 -0.96203 -0.90039 -0.81664 -0.77496 -0.73860 -0.68578 -0.68405 -0.65187 -0.63384 -0.56118 -0.55011 -0.53473 -0.51211 -0.49898 -0.47805 -0.46593 -0.44743 -0.42448 -0.42040 -0.41406 -0.40156 -0.39228 -0.38343 -0.37274 -0.36578 -0.35643 -0.34808 -0.33666 -0.32568 -0.31532 -0.30881 -0.28026 -0.26113 -0.25610 -0.22262 -0.20220 -0.18316 -0.17723 -0.04654 -0.01293 -0.00398 0.02070 0.04780 0.05527 0.07472 0.08965 0.10355 0.10642 0.11521 0.12152 0.12770 0.13535 0.14649 0.15295 0.15859 0.17229 0.17652 0.18029 0.18574 0.19650 0.20683 0.22054 0.22663 0.23256 0.24275 0.25575 0.26267 0.26987 0.28778 0.29155 0.29391 0.29863 0.31633 0.32192 0.34116 0.34984 0.35706 0.36490 0.36758 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78712 -18.72477 -14.04616 -14.00375 -9.99546 -9.95809 -9.94689 -9.93715 -9.93282 -9.91053 -9.90756 -9.90676 -9.90283 -9.90215 -9.89986 -0.97754 -0.96203 -0.90039 -0.81664 -0.77496 -0.73860 -0.68578 -0.68405 -0.65187 -0.63384 -0.56118 -0.55011 -0.53473 -0.51211 -0.49898 -0.47805 -0.46593 -0.44743 -0.42448 -0.42040 -0.41406 -0.40156 -0.39228 -0.38343 -0.37274 -0.36578 -0.35643 -0.34808 -0.33666 -0.32568 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AuxInfo=1/0/N:15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27OO1NNC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s1s10;s11s12;s2s4s8;s1;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.650106 0.000000 5.586919 5.968701 0.000000 5.795269 2.324154 4.543245 0.000000 3.756902 4.537055 2.285467 3.395674 0.000000 5.110676 3.764350 2.288872 2.859243 1.455616 0.000000 4.201320 5.835079 1.403010 4.402132 1.436016 2.331553 0.000000 5.764314 2.458697 3.750019 2.484160 2.646547 1.506024 3.795452 0.000000 6.019560 4.863908 1.399829 3.727281 2.286939 1.398938 2.283424 2.598571 0.000000 2.494070 4.637371 3.630051 3.744149 1.423185 2.637431 2.473527 3.324612 3.692941 0.000000 3.691523 6.965157 2.562416 5.455440 2.491638 3.683697 1.414228 5.084518 3.672657 2.890527 0.000000 1.408668 5.974890 4.179129 4.912310 2.428192 3.846402 2.798758 4.712416 4.647251 1.409262 2.466552 0.000000 2.380475 7.006579 3.770765 5.651970 2.826621 4.253744 2.412040 5.436826 4.642255 2.478401 1.403331 1.430708 0.000000 5.956485 1.266898 4.741132 1.380801 3.418337 2.606445 4.640742 1.548220 3.687839 3.742564 5.809983 5.094007 5.978998 0.000000 1.463039 6.114073 6.422540 5.690068 4.299127 5.429832 5.119734 5.704056 6.568136 2.877931 4.912673 2.450396 3.723781 5.681510 0.000000 5.538671 2.620391 4.365097 3.264586 2.934083 2.167594 4.201035 1.106232 3.353503 3.266470 5.366351 4.640389 5.525716 2.128819 5.311486 0.000000 6.835161 2.792393 4.086845 3.094943 3.527878 2.160323 4.464639 1.106479 2.742700 4.374389 5.833693 5.737850 6.350263 2.135932 6.793378 1.763385 0.000000 7.102019 5.151821 2.173575 4.181169 3.355908 2.250042 3.311568 3.010093 1.088905 4.741972 4.658274 5.734628 5.703174 4.070681 7.605275 3.831066 2.733934 0.000000 6.327681 6.901020 1.017197 5.403258 3.269285 3.265623 2.158412 4.681841 2.155257 4.560102 2.928626 4.938739 4.286064 5.669629 7.277184 5.319823 4.890937 2.555643 0.000000 2.793748 3.949383 4.472831 3.517221 2.187651 2.963124 3.466963 3.126343 4.244024 1.093727 3.984238 2.192584 3.477560 3.293591 2.583179 2.853604 4.219958 5.204674 5.453551 0.000000 4.553642 7.949577 2.914143 6.337575 3.491517 4.528695 2.199211 5.992218 4.229062 3.985844 1.095372 3.459985 2.173208 6.758943 5.868609 6.332420 6.644609 5.087480 2.895961 5.079565 0.000000 2.533082 8.007636 4.715822 6.634033 3.919551 5.347322 3.419591 6.518672 5.687000 3.446321 2.180882 2.169019 1.093992 7.012394 3.993771 6.567977 7.441699 6.730673 5.098574 4.353729 2.523450 0.000000 5.464821 3.234660 3.707900 1.019954 2.818942 2.430678 3.591880 2.631011 3.087507 3.386802 4.626176 4.437888 4.963040 2.094593 5.618313 3.515422 3.273990 3.642300 4.522821 3.467566 5.440381 5.945108 0.000000 6.242152 2.562519 5.460408 1.019203 4.292710 3.872583 5.268573 3.423215 4.704303 4.455796 6.212294 5.516164 6.302602 2.074260 6.019856 4.112075 3.968695 5.112539 6.282604 4.131344 7.080191 7.216186 1.768961 0.000000 2.049093 7.064190 7.433283 6.687085 5.365586 6.526335 6.094715 6.789126 7.644666 3.951926 5.727608 3.331020 4.429102 6.709732 1.099970 6.362415 7.876083 8.690299 8.250454 3.676330 6.602285 4.455836 6.633700 6.933425 0.000000 2.133080 5.416942 6.404717 4.942094 4.226242 5.213786 5.182551 5.346211 6.414540 2.861652 5.154092 2.773863 4.099373 5.046500 1.107957 5.067255 6.444695 7.412677 7.300971 2.368989 6.151521 4.500172 4.970319 5.136860 1.805298 0.000000 2.132536 5.813998 6.396460 5.747749 4.222405 5.209463 5.176238 5.332688 6.406873 2.861234 5.146871 2.770114 4.092888 5.472985 1.107913 4.753128 6.373434 7.401339 7.289352 2.377057 6.142962 4.493019 5.760698 6.176853 1.805343 1.807939 0.000000 0.7570318 0.4628346 0.3105449 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= 172 172 172 172 172 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 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= 6555 NPrTT= 33762 LenC2= 6057 LenP2D= 20593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.53D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.182463258522 -685.184652170349 -0.002188911827 -685.368719046211 -0.184066875862 -685.284339699644 0.084379346567 -685.438088250262 -0.153748550618 -685.450012026771 -0.011923776509 -685.451392437832 -0.001380411061 -685.451513019447 -0.000120581615 -685.451518582890 -0.000005563443 -685.451507841501 0.000010741388 -685.451507872364 -0.000000030863 -685.451508033194 -0.000000160830 -685.451508268319 -0.000000235125 -685.451508312676 -0.000000044358 -685.451508315924 -0.000000003248 -685.451508315946 -0.000000000022 -685.451508315964 -0.000000000018 -685.451508316 17 6.828296086548e+02 -3.502161952918e+03 1.182554264627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14671243e+00 5.02955101e-01 4.35120833e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010432986 -0.007743240 0.001392934 0.067639711 0.001016017 -0.010060000 0.000212986 -0.020689121 -0.006120849 -0.006571582 0.007303278 -0.003822244 0.002828512 0.015556023 0.004761497 -0.007726388 0.007445607 -0.000404258 0.002978692 0.005290629 0.001040302 0.004247009 -0.000174745 -0.018696266 -0.006892082 -0.001191931 0.002105624 0.008411005 -0.000891574 -0.003570201 0.012592439 0.016824155 0.000198553 -0.018236084 0.009468969 0.010683461 -0.001995560 -0.011950674 -0.003094166 -0.044707553 -0.013418819 0.013312183 -0.013113856 0.000124997 0.005307695 0.000796363 0.000510517 0.003595531 -0.000614988 -0.005003734 0.007171630 0.005808083 0.005327407 -0.000823382 -0.001998805 0.014480913 0.005272373 0.001489976 -0.007532959 -0.003259150 -0.003393851 0.004312868 0.002729230 -0.002500923 -0.001269601 0.000608855 -0.012585335 0.002407037 -0.000982321 0.009860125 -0.004693002 0.003321908 0.002684564 -0.007184682 -0.003486969 0.007642696 -0.005995495 0.001148821 0.003577834 -0.002328840 -0.008330789 0.067639711 0.011709771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.463422196692 -685.463581202758 -0.000159006066 -685.463579233635 0.000001969124 -685.463582290320 -0.000003056685 -685.463600384141 -0.000018093821 -685.463600372528 0.000000011612 -685.463600541634 -0.000000169106 -685.463600761078 -0.000000219444 -685.463600801322 -0.000000040244 -685.463600801880 -0.000000000559 -685.463600801924 -0.000000000044 -685.463600801946 -0.000000000022 -685.463600802 12 6.821797806650e+02 -3.487351894340e+03 1.175598199798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786399 -18.722887 -14.050680 -14.014423 -9.998052 -9.959331 -9.945859 -9.940769 -9.940295 -9.914222 -9.911004 -9.910529 -9.909404 -9.903775 -9.903686 -0.961324 -0.935406 -0.903911 -0.820628 -0.768972 -0.734002 -0.680819 -0.676722 -0.648566 -0.631615 -0.562763 -0.546399 -0.536433 -0.512732 -0.496199 -0.486847 -0.462591 -0.444959 -0.417983 -0.407593 -0.406696 -0.400160 -0.393530 -0.381973 -0.367242 -0.358731 -0.354259 -0.351766 -0.334244 -0.319875 -0.317795 -0.304660 -0.277277 -0.258944 -0.251387 -0.221894 -0.201348 -0.186050 -0.177442 -0.050135 -0.013942 -0.006698 0.013656 0.041057 0.050967 0.067098 0.091196 0.095460 0.103024 0.111861 0.114457 0.118365 0.131674 0.148036 0.157273 0.160607 0.170234 0.173378 0.173707 0.186980 0.191388 0.205484 0.216289 0.217957 0.228796 0.235268 0.242961 0.266831 0.276740 0.286166 0.292725 0.296119 0.300179 0.319483 0.321487 0.323514 0.341087 0.348518 0.357992 0.359573 0.370692 0.379973 0.385167 0.392008 0.396838 0.408033 0.411736 0.422984 0.444639 0.448527 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94490 0.90354 1.17505 0.98081 1.27252 0.38707 0.17189 0.44323 1.13252 0.85921 0.97251 0.85468 1.04430 1.08025 1.25433 0.34378 0.30598 0.42414 1.15912 0.83117 0.82566 0.72220 0.99354 1.00396 1.12565 0.15751 0.17831 0.40037 1.15914 0.83128 0.82807 0.71931 1.11783 1.05414 0.96734 0.43321 0.31565 0.17738 1.17430 0.81380 0.74549 0.49515 0.89309 0.90553 0.82640 -0.07390 -0.08405 0.15303 1.17427 0.81402 0.73917 0.40137 0.88290 0.89034 0.84923 -0.14252 -0.09107 0.18269 1.17430 0.81397 0.75594 0.32176 0.89945 0.83721 0.86621 -0.05652 0.02326 0.15811 1.17420 0.81415 0.72194 0.69555 0.90403 0.89109 0.90871 0.17704 0.14988 0.19170 1.17436 0.81417 0.75214 0.51977 0.84864 0.92222 0.82395 0.17824 0.14334 0.23610 1.17425 0.81399 0.73782 0.57805 0.89184 0.92260 0.83736 0.14781 0.17691 0.27724 1.17433 0.81416 0.74625 0.52553 0.89194 0.92310 0.81579 0.04825 0.14145 0.23392 1.17446 0.81400 0.77265 0.31969 0.87815 0.80628 0.84440 -0.00433 -0.07306 0.14975 1.17435 0.81413 0.74857 0.55648 0.92371 0.88711 0.81185 0.15904 0.04283 0.22648 1.17463 0.81414 0.79422 0.25415 0.76531 0.84225 0.84353 0.13855 0.11361 0.07125 1.17435 0.81432 0.74803 0.68691 0.94457 0.76892 0.92187 0.20074 0.10825 0.16940 0.50598 0.24421 0.50740 0.24443 0.51415 0.21416 0.49378 0.20012 0.51394 0.22762 0.51462 0.25452 0.51135 0.23868 0.48682 0.16433 0.48926 0.18528 0.51321 0.24386 0.51173 0.26671 0.51170 0.26665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.270708 -0.271681 -0.397512 -0.603342 0.151173 0.299608 0.206327 -0.628287 -0.412924 -0.557879 -0.314721 0.318025 -0.344565 0.188362 -0.537365 0.249809 0.248174 0.271688 0.306096 0.258443 0.230859 0.249976 0.348848 0.325466 0.242926 0.221563 0.221644 0.00000 -4.76438886e-01 1.46598322e+00 9.32890659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2110 3.7262 2.3712 4.5796 -102.2059 -73.1750 -87.7037 12.7670 8.3736 -0.0064 -14.5110 14.5198 -0.0089 12.7670 8.3736 -0.0064 -79.5535 80.8260 44.1394 -47.7637 70.2281 48.7907 -8.6450 12.2888 33.7557 -38.7231 -2893.7288 -1337.9602 -362.6725 129.6270 272.5313 120.3207 -70.9133 201.1323 -111.1416 -749.8556 -499.8664 -332.7475 -112.8717 125.6397 -7.9582 0 -685.4636008 9.27E-9 1.384E-5 -10.7885612,10.7951514,-0.0065902,9.4919671,6.2256,-0.0047844 C01 [X(C11H12N2O2)] -0.4764389 1.4659832 0.9328907 @ 0.000008089 -0.000002214 -0.000013104 -0.000014631 0.000042697 0.000005859 0.000000559 -0.000009030 0.000029811 0.000017688 0.000010297 0.000000528 0.000006191 -0.000021825 0.000030612 0.000001621 0.000019827 -0.000044657 -0.000010481 0.000020986 -0.000039909 -0.000007032 0.000011809 0.000036310 0.000004611 -0.000000918 0.000008577 -0.000001546 0.000008256 0.000000205 -0.000006277 -0.000004346 -0.000009495 -0.000009087 -0.000011159 -0.000001771 0.000000638 -0.000004001 0.000001802 -0.000008161 -0.000046878 0.000002278 -0.000005266 0.000010462 0.000005385 0.000014147 0.000002741 -0.000011891 -0.000010616 -0.000002104 -0.000012960 -0.000003673 0.000005130 0.000005304 0.000001667 0.000002608 0.000007249 0.000004455 -0.000000344 0.000001510 -0.000000060 -0.000001162 0.000005245 0.000000005 -0.000002695 0.000002274 0.000003750 -0.000009410 0.000004640 0.000007023 -0.000013889 0.000003354 0.000002094 -0.000001435 -0.000005196 0.000001865 -0.000004560 -0.000003893 0.000002429 0.000001160 -0.000008065 192.1298999999999 AuxInfo=1/0/N:15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27OO1NNC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s1s10;s11s12;s2s4s8;s1;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000259193 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27OO1NNC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s1s10;s11s12;s2s4s8;s1;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15642.inp" -scrdir="/scratch/" chk=000259193-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 000259193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000122 0.000039 0.073188 0.021160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.170768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.1103230365 174 408 174 54 54 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27OO1NNC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s1s10;s11s12;s2s4s8;s1;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.650106 0.000000 5.586920 5.968700 0.000000 5.795270 2.324153 4.543245 0.000000 3.756903 4.537055 2.285467 3.395674 0.000000 5.110676 3.764349 2.288872 2.859243 1.455615 0.000000 4.201320 5.835078 1.403009 4.402132 1.436016 2.331553 0.000000 5.764315 2.458696 3.750020 2.484160 2.646547 1.506025 3.795452 0.000000 6.019560 4.863908 1.399828 3.727280 2.286938 1.398938 2.283423 2.598571 0.000000 2.494070 4.637370 3.630051 3.744149 1.423185 2.637430 2.473527 3.324611 3.692940 0.000000 3.691523 6.965157 2.562417 5.455440 2.491638 3.683698 1.414228 5.084519 3.672656 2.890527 0.000000 1.408669 5.974889 4.179129 4.912310 2.428192 3.846402 2.798758 4.712416 4.647251 1.409262 2.466552 0.000000 2.380476 7.006579 3.770764 5.651970 2.826621 4.253744 2.412040 5.436826 4.642254 2.478402 1.403330 1.430708 0.000000 5.956486 1.266897 4.741132 1.380800 3.418338 2.606445 4.640742 1.548221 3.687840 3.742564 5.809983 5.094007 5.978998 0.000000 1.463039 6.114073 6.422540 5.690068 4.299128 5.429832 5.119734 5.704057 6.568136 2.877931 4.912673 2.450396 3.723781 5.681510 0.000000 5.538671 2.620391 4.365097 3.264586 2.934083 2.167594 4.201035 1.106232 3.353503 3.266469 5.366351 4.640389 5.525716 2.128820 5.311487 0.000000 6.835162 2.792392 4.086845 3.094943 3.527878 2.160324 4.464639 1.106479 2.742701 4.374389 5.833694 5.737850 6.350263 2.135932 6.793379 1.763385 0.000000 7.102020 5.151821 2.173575 4.181170 3.355908 2.250043 3.311568 3.010094 1.088906 4.741972 4.658274 5.734628 5.703173 4.070682 7.605275 3.831066 2.733935 0.000000 6.327682 6.901020 1.017198 5.403259 3.269285 3.265624 2.158412 4.681842 2.155257 4.560102 2.928627 4.938740 4.286064 5.669629 7.277184 5.319823 4.890937 2.555643 0.000000 2.793748 3.949383 4.472830 3.517222 2.187652 2.963124 3.466963 3.126343 4.244023 1.093726 3.984238 2.192584 3.477560 3.293591 2.583179 2.853604 4.219958 5.204674 5.453551 0.000000 4.553643 7.949576 2.914143 6.337575 3.491517 4.528695 2.199211 5.992219 4.229061 3.985845 1.095372 3.459985 2.173208 6.758944 5.868609 6.332420 6.644609 5.087480 2.895961 5.079565 0.000000 2.533082 8.007636 4.715822 6.634033 3.919551 5.347322 3.419591 6.518672 5.686999 3.446321 2.180882 2.169019 1.093992 7.012394 3.993772 6.567977 7.441699 6.730673 5.098574 4.353729 2.523450 0.000000 5.464822 3.234660 3.707900 1.019955 2.818942 2.430678 3.591879 2.631012 3.087507 3.386802 4.626176 4.437887 4.963040 2.094593 5.618313 3.515422 3.273990 3.642301 4.522821 3.467567 5.440381 5.945108 0.000000 6.242153 2.562518 5.460408 1.019202 4.292710 3.872583 5.268573 3.423215 4.704303 4.455796 6.212294 5.516164 6.302602 2.074259 6.019856 4.112075 3.968695 5.112539 6.282604 4.131344 7.080191 7.216187 1.768961 0.000000 2.049092 7.064190 7.433283 6.687085 5.365586 6.526334 6.094715 6.789126 7.644665 3.951926 5.727607 3.331019 4.429102 6.709733 1.099970 6.362415 7.876083 8.690299 8.250454 3.676329 6.602285 4.455835 6.633700 6.933425 0.000000 2.133080 5.416942 6.404717 4.942094 4.226242 5.213786 5.182551 5.346211 6.414540 2.861652 5.154092 2.773863 4.099374 5.046500 1.107958 5.067256 6.444695 7.412677 7.300972 2.368989 6.151521 4.500172 4.970319 5.136860 1.805298 0.000000 2.132536 5.813998 6.396460 5.747749 4.222405 5.209462 5.176239 5.332688 6.406872 2.861234 5.146871 2.770115 4.092888 5.472985 1.107914 4.753127 6.373434 7.401339 7.289352 2.377056 6.142962 4.493019 5.760698 6.176854 1.805343 1.807940 0.000000 C11H12N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,11,8,10,9,6,12,5,7,14,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27OO1NNC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s6;s5;s7;s1s10;s11s12;s2s4s8;s1;s8;s8;s9;s3;s10;s11;s13;s4;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7570317 0.4628346 0.3105449 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= 6555 NPrTT= 33762 LenC2= 6057 LenP2D= 20593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.53D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.200656960823 -685.147491994588 0.053164966235 -685.360547268945 -0.213055274358 -685.298919904252 0.061627364693 -685.432141771432 -0.133221867180 -685.462338120410 -0.030196348978 -685.463474826183 -0.001136705773 -685.463679821756 -0.000204995573 -685.463693980048 -0.000014158293 -685.463695686807 -0.000001706759 -685.463613701155 0.000081985653 -685.463613815574 -0.000000114420 -685.463613915725 -0.000000100151 -685.463614062255 -0.000000146530 -685.463614069067 -0.000000006812 -685.463614070309 -0.000000001242 -685.463614070382 -0.000000000073 -685.463614070386 -0.000000000003 -685.463614070 18 6.821798028291e+02 -3.487352123835e+03 1.175598383899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 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= 7.71D-15 1.19D-09 XBig12= 3.72D+02 1.13D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.00D+02 1.50D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 6.15D-01 8.04D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 3.69D-04 1.75D-03. 59 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 7.41D-08 2.49D-05. 10 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 5.48D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.39D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.659 8.676 162.539 -14.347 6.932 84.119 324.854 22.729 325.151 -44.148 27.987 142.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.300S 2018-02-21T08:20:22.000+01:00 -18.78640 -18.72289 -14.05067 -14.01442 -9.99805 -9.95931 -9.94586 -9.94076 -9.94030 -9.91422 -9.91101 -9.91053 -9.90941 -9.90377 -9.90368 -0.96132 -0.93541 -0.90391 -0.82063 -0.76897 -0.73400 -0.68082 -0.67672 -0.64857 -0.63161 -0.56276 -0.54640 -0.53643 -0.51273 -0.49620 -0.48685 -0.46259 -0.44496 -0.41798 -0.40759 -0.40670 -0.40016 -0.39353 -0.38197 -0.36724 -0.35873 -0.35426 -0.35177 -0.33424 -0.31987 -0.31779 -0.30466 -0.27728 -0.25894 -0.25139 -0.22189 -0.20135 -0.18605 -0.17744 -0.05013 -0.01394 -0.00669 0.01366 0.04106 0.05096 0.06709 0.09119 0.09546 0.10303 0.11186 0.11446 0.11837 0.13168 0.14805 0.15728 0.16060 0.17024 0.17339 0.17371 0.18698 0.19139 0.20549 0.21629 0.21794 0.22880 0.23527 0.24296 0.26683 0.27674 0.28622 0.29274 0.29613 0.30018 0.31948 0.32148 0.32352 0.34109 0.34855 0.35799 0.35960 0.37073 0.37999 0.38517 0.39205 0.39687 0.40804 0.41176 0.42303 0.44465 0.44856 0.45671 0.47080 0.47228 0.47941 0.50706 0.51086 0.51777 0.53308 0.54963 0.56054 0.56401 0.58908 0.60488 0.62590 0.65394 0.66937 0.68865 0.70885 0.74696 0.77186 0.78619 0.79527 0.80324 0.81085 0.82664 0.83088 0.86055 0.87782 0.89254 0.93777 0.94459 0.95494 0.96675 0.98583 1.00478 1.01732 1.05495 1.06172 1.09045 1.09783 1.12188 1.13315 1.14099 1.15857 1.21992 1.23859 1.28005 1.31714 1.33382 1.38941 1.45302 1.45681 1.68357 1.80208 22.28765 22.45291 22.50858 22.51808 22.56323 22.58757 22.63789 22.66296 22.71373 22.74179 22.79975 31.45517 31.48985 41.56291 41.56707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.270727 -0.271694 -0.397575 -0.603376 0.150987 0.299666 0.206445 -0.628325 -0.412956 -0.557783 -0.314765 0.318132 -0.344641 0.188445 -0.537364 0.249817 0.248179 0.271741 0.306086 0.258431 0.230844 0.249969 0.348868 0.325459 0.242918 0.221574 0.221644 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 O O N N C C C C C C C C C C C -0.270727 -0.271694 -0.091488 0.070951 0.150987 0.299666 0.206445 -0.130329 -0.141215 -0.299353 -0.083921 0.318132 -0.094672 0.188445 0.148772 0.00000 -5.07676205e-01 1.61175345e+00 6.24933305e-01 1.69658641e+02 8.67622327e+00 1.62538766e+02 -1.43467452e+01 6.93171844e+00 8.41186381e+01 -8.5453 -0.9976 -0.0005 0.0002 0.0005 3.1901 32.1403 34.8173 69.2109 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 32.0451 34.8065 69.2004 95.9147 150.9155 158.0567 189.5944 244.5310 249.7103 312.6652 357.3802 382.3835 389.5520 427.8444 458.3642 496.9679 500.5437 516.2874 524.2640 567.0559 584.6241 599.7646 643.8084 655.3574 707.8083 747.2589 767.8113 791.7060 806.5191 820.1182 841.8984 851.4382 902.8227 927.0962 936.9527 993.4181 1053.6934 1060.9164 1098.1174 1112.9468 1134.8336 1155.4240 1170.3539 1200.4227 1235.1814 1253.9045 1280.9753 1309.5126 1318.8760 1340.8885 1395.0814 1422.8685 1437.3807 1443.5819 1462.6287 1465.2902 1477.2755 1480.2673 1556.4588 1573.8749 1594.8606 1633.7244 1641.0216 2955.3551 2998.5002 3040.9143 3050.7122 3122.8580 3137.9882 3161.1797 3172.1286 3219.7410 3507.3350 3613.5000 3665.2977 7.8425 4.0773 4.0808 3.7760 3.7152 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