Gaussian 09 GINC-KIMIK2098 CBGUSER 000005173 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.0965999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30O1O1OONNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s1s5s11;s2s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15071.inp" -scrdir="/scratch/" chk=000005173.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 5 29 6 30 13 27 14 28 8 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 1.2282 1.2281 1.4012 0.9721 1.4014 0.9722 1.3739 1.0138 1.3742 1.0136 1.5304 1.5318 1.0966 1.0957 1.5318 1.0958 1.0967 1.5278 1.0968 1.0964 1.5279 1.0968 1.0965 1.5188 1.0966 1.0969 1.5187 1.0969 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 13 4 4 14 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 14 14 25 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 13 27 27 14 28 28 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 5 11 11 6 12 12 100.3172 100.1825 115.7845 117.3473 126.7296 115.9191 117.0035 126.4199 111.2321 109.657 108.8304 109.4652 110.2675 107.3029 111.2386 108.8445 109.6594 110.2528 109.468 107.2911 112.3725 109.339 109.4977 109.5364 108.7744 107.1828 112.3727 109.3404 109.4961 109.5385 108.7675 107.1878 113.7634 110.2833 109.2482 107.6878 109.2483 106.3361 113.768 109.2528 110.2899 109.1815 107.7145 106.3614 125.0174 123.2918 111.675 125.0141 123.3322 111.6491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 3 3 27 27 4 4 28 28 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 23 23 24 24 10 10 25 25 26 26 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 6 6 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 27 14 28 1 11 1 11 2 12 2 12 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 5 1 5 1 5 2 6 2 6 2 6 -142.2106 33.8003 -95.6047 93.0832 0.004 -178.5834 -175.5742 5.8384 -0.005 -179.2419 170.367 -8.8698 -178.162 60.1653 -56.9273 -56.9368 -178.6094 64.298 60.1605 -61.5121 -178.6047 178.6299 -59.5193 57.6356 57.2925 179.1432 -63.7019 -60.5334 61.3174 178.4723 178.6353 -59.5102 57.6507 -60.5158 61.3387 178.4996 57.2886 179.1431 -63.696 62.9956 -58.1119 -174.6422 -58.7427 -179.8502 63.6195 -175.5957 63.2968 -53.2334 63.0164 -174.7013 -58.1338 -58.7254 63.5569 -179.8756 -175.5816 -53.2993 63.2682 -88.6157 90.0003 33.9306 -147.4534 149.0221 -32.3619 -89.2499 90.002 148.4284 -32.3196 33.3273 -147.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5911 LenP2D= 19329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.03D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00260 0.00343 0.00346 0.00385 0.00416 0.00428 0.00526 0.01083 0.01409 0.01859 0.01904 0.02560 0.03404 0.03452 0.03561 0.03563 0.04119 0.04191 0.04472 0.04786 0.04820 0.04823 0.04837 0.05007 0.05373 0.05435 0.08248 0.08263 0.08585 0.08594 0.09251 0.09454 0.12136 0.12151 0.12388 0.12452 0.12826 0.12946 0.15740 0.16574 0.17186 0.20040 0.20228 0.21445 0.21883 0.22075 0.22096 0.22290 0.22422 0.22901 0.23578 0.25283 0.28381 0.28806 0.29305 0.29329 0.29494 0.29822 0.30319 0.30887 0.32204 0.33926 0.34023 0.34036 0.34041 0.34049 0.34054 0.34067 0.34077 0.34093 0.34144 0.34222 0.34498 0.43012 0.45414 0.45802 0.47536 0.51397 0.52618 0.54028 0.57729 0.87144 0.93396 RFO step: Lambda=-4.93883586D-07. 1 2 3 0.00209244 0.00000809 0.00000000 0.00000616 0.00000506 0.00000506 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.42742 2.42815 2.71874 1.91955 2.71819 1.91956 2.59528 1.92310 2.59529 1.92324 2.91901 2.91984 2.09892 2.08982 2.91977 2.08975 2.09901 2.93976 2.09447 2.09523 2.93964 2.09457 2.09518 2.87044 2.09176 2.09387 2.87030 2.09387 2.09184 1.74444 1.74396 2.05330 1.96168 2.26820 2.05353 1.96163 2.26800 1.95623 1.91488 1.92507 1.90376 1.90762 1.85332 1.95680 1.92535 1.91455 1.90710 1.90365 1.85340 1.99225 1.91184 1.90630 1.91027 1.88022 1.85801 1.99199 1.91207 1.90641 1.91014 1.88040 1.85789 1.97571 1.90657 1.91434 1.87673 1.91566 1.87164 1.97608 1.91443 1.90640 1.91533 1.87682 1.87157 2.05030 2.19951 2.03333 2.05003 2.19946 2.03366 -0.00594 3.13888 -0.00736 3.14151 0.00408 -3.12806 -3.14140 0.00965 0.00605 -3.12806 3.13886 0.00475 3.13392 1.00419 -1.03152 -1.03153 3.12193 1.08622 1.00412 -1.12561 3.12187 3.13111 -1.00330 1.02543 1.00699 -3.12742 -1.09869 -1.01234 1.13643 -3.11802 3.13122 -1.00337 1.02541 -1.01185 1.13674 -3.11766 1.00722 -3.12737 -1.09859 1.19430 -0.89622 -2.94295 -0.95533 -3.04585 1.19060 -2.96875 1.22392 -0.82281 1.19546 -2.94189 -0.89529 -0.95418 1.19166 -3.04493 -2.96748 -0.82164 1.22495 -1.13204 1.99918 0.97547 -2.17649 3.00594 -0.14602 -1.12564 2.00774 3.01221 -0.13760 0.98195 -2.16785 0.00029 -0.00006 -0.00012 -0.00021 0.00007 -0.00015 0.00007 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00009 -0.00002 0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00018 0.00008 -0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00011 0.00008 -0.00003 -0.00004 0.00007 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00036 0.00012 -0.00031 0.00014 -0.00018 -0.00014 -0.00024 0.00001 -0.00004 -0.00003 -0.00009 -0.00006 0.00001 -0.00006 -0.00009 -0.00005 0.00000 0.00000 -0.00003 -0.00004 0.00016 -0.00003 -0.00003 -0.00025 -0.00015 -0.00002 -0.00016 -0.00005 -0.00016 0.00032 0.00011 0.00023 -0.00003 -0.00019 -0.00001 0.00037 -0.00037 0.00015 -0.00001 -0.00001 -0.00008 -0.00013 0.00008 0.00011 -0.00007 -0.00002 -0.00005 -0.00004 0.00007 0.00018 -0.00008 -0.00004 0.00006 -0.00001 -0.00013 0.00022 -0.00001 -0.00006 -0.00004 -0.00003 -0.00010 -0.00006 0.00010 -0.00005 0.00006 -0.00005 0.00000 -0.00011 -0.00023 0.00005 -0.00007 0.00037 0.00001 -0.00046 -0.00034 0.00081 -0.00021 -0.00013 0.00034 -0.00252 0.00503 -0.00237 0.00250 0.00243 0.00169 -0.00668 -0.00742 0.00132 0.00070 -0.00456 -0.00518 0.00072 0.00076 0.00073 0.00071 0.00075 0.00072 0.00080 0.00084 0.00081 0.00003 0.00017 -0.00005 0.00000 0.00014 -0.00008 0.00001 0.00016 -0.00007 -0.00013 -0.00003 -0.00019 -0.00017 -0.00008 -0.00024 -0.00014 -0.00004 -0.00021 0.00014 0.00003 0.00000 0.00007 -0.00004 -0.00007 0.00019 0.00009 0.00005 0.00012 -0.00021 -0.00031 0.00001 -0.00032 -0.00042 0.00017 -0.00017 -0.00026 0.00068 0.00149 0.00081 0.00162 0.00082 0.00163 -0.00063 0.00006 -0.00021 0.00048 -0.00039 0.00030 0.00011 -0.00009 -0.00019 -0.00033 0.00011 -0.00016 0.00012 0.00002 -0.00004 0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00007 0.00003 -0.00009 0.00007 0.00002 -0.00012 0.00070 0.00013 -0.00002 -0.00012 -0.00008 0.00003 0.00003 -0.00011 -0.00005 0.00002 0.00003 -0.00001 0.00013 -0.00013 -0.00002 0.00003 -0.00002 0.00003 0.00013 -0.00007 0.00006 0.00007 -0.00008 -0.00003 0.00006 -0.00026 -0.00003 0.00017 -0.00008 0.00009 0.00014 0.00017 -0.00007 -0.00015 0.00025 -0.00007 -0.00014 0.00004 0.00006 -0.00009 0.00024 -0.00015 -0.00011 0.00022 -0.00009 -0.00012 -0.00001 0.00000 0.00001 -0.00068 0.00188 0.00082 0.00283 0.00080 -0.00016 -0.00229 -0.00325 0.00077 0.00142 -0.00165 -0.00100 0.00057 0.00070 0.00054 0.00050 0.00063 0.00047 0.00064 0.00077 0.00062 0.00015 0.00003 0.00018 0.00027 0.00015 0.00029 0.00009 -0.00002 0.00012 0.00037 0.00006 0.00031 0.00024 -0.00007 0.00018 0.00040 0.00009 0.00034 0.00141 0.00104 0.00133 0.00145 0.00107 0.00137 0.00144 0.00106 0.00135 -0.00010 0.00029 0.00013 0.00019 0.00057 0.00042 0.00002 0.00040 0.00025 0.00179 0.00284 0.00198 0.00303 0.00192 0.00297 0.00239 0.00168 0.00211 0.00140 0.00220 0.00149 0.00048 0.00003 -0.00049 -0.00019 -0.00007 -0.00030 -0.00012 0.00004 -0.00008 -0.00002 -0.00004 -0.00001 -0.00001 -0.00008 -0.00007 -0.00004 -0.00002 0.00003 -0.00002 -0.00004 0.00016 -0.00004 -0.00004 -0.00034 -0.00008 0.00001 -0.00025 0.00002 -0.00013 0.00020 0.00081 0.00033 -0.00008 -0.00034 -0.00011 0.00038 -0.00036 0.00004 -0.00006 0.00001 -0.00004 -0.00014 0.00022 -0.00002 -0.00009 0.00000 -0.00007 0.00000 0.00020 0.00011 -0.00002 0.00003 -0.00002 -0.00003 -0.00007 -0.00004 -0.00004 0.00011 -0.00012 0.00006 0.00004 0.00010 0.00004 -0.00020 0.00031 -0.00012 -0.00014 -0.00007 -0.00017 -0.00004 0.00017 0.00022 -0.00010 -0.00024 -0.00044 0.00069 -0.00022 -0.00012 0.00035 -0.00320 0.00691 -0.00155 0.00534 0.00323 0.00153 -0.00897 -0.01067 0.00210 0.00212 -0.00621 -0.00619 0.00129 0.00146 0.00127 0.00121 0.00138 0.00119 0.00144 0.00161 0.00142 0.00017 0.00021 0.00012 0.00026 0.00029 0.00021 0.00010 0.00014 0.00005 0.00025 0.00003 0.00011 0.00007 -0.00015 -0.00007 0.00026 0.00005 0.00013 0.00155 0.00107 0.00133 0.00152 0.00104 0.00129 0.00163 0.00115 0.00141 0.00003 0.00008 -0.00017 0.00020 0.00025 0.00000 0.00019 0.00024 -0.00001 0.00247 0.00433 0.00279 0.00465 0.00273 0.00460 0.00176 0.00174 0.00190 0.00188 0.00181 0.00179 2.42789 2.42818 2.71825 1.91936 2.71812 1.91926 2.59516 1.92314 2.59521 1.92322 2.91897 2.91983 2.09891 2.08974 2.91970 2.08971 2.09899 2.93980 2.09446 2.09519 2.93980 2.09453 2.09514 2.87010 2.09169 2.09388 2.87005 2.09389 2.09171 1.74464 1.74477 2.05363 1.96160 2.26786 2.05342 1.96201 2.26765 1.95627 1.91481 1.92508 1.90372 1.90747 1.85354 1.95678 1.92526 1.91455 1.90703 1.90365 1.85359 1.99236 1.91182 1.90633 1.91025 1.88019 1.85794 1.99194 1.91203 1.90652 1.91002 1.88046 1.85793 1.97581 1.90660 1.91414 1.87704 1.91554 1.87150 1.97602 1.91425 1.90635 1.91550 1.87703 1.87146 2.05006 2.19908 2.03402 2.04981 2.19934 2.03401 -0.00914 -3.13740 -0.00891 -3.13633 0.00730 -3.12653 3.13281 -0.00102 0.00814 -3.12594 3.13265 -0.00144 3.13521 1.00565 -1.03025 -1.03031 3.12331 1.08742 1.00556 -1.12400 3.12329 3.13128 -1.00309 1.02556 1.00725 -3.12712 -1.09848 -1.01224 1.13657 -3.11796 3.13147 -1.00334 1.02553 -1.01179 1.13659 -3.11773 1.00748 -3.12732 -1.09846 1.19585 -0.89515 -2.94163 -0.95382 -3.04481 1.19190 -2.96712 1.22507 -0.82140 1.19548 -2.94181 -0.89547 -0.95398 1.19191 -3.04493 -2.96730 -0.82141 1.22494 -1.12957 2.00351 0.97826 -2.17184 3.00868 -0.14142 -1.12388 2.00948 3.01411 -0.13572 0.98376 -2.16606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000044 0.008541 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.548626e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 5 29 6 30 13 27 14 28 8 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 1.2845 1.2849 1.4387 1.0158 1.4384 1.0158 1.3734 1.0177 1.3734 1.0177 1.5447 1.5451 1.1107 1.1059 1.5451 1.1058 1.1107 1.5557 1.1083 1.1087 1.5556 1.1084 1.1087 1.519 1.1069 1.108 1.5189 1.108 1.107 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 5 6 3 3 13 4 4 14 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 14 14 25 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 13 27 27 14 28 28 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 5 11 11 6 12 12 99.9489 99.9218 117.6454 112.3961 129.9582 117.6586 112.3929 129.9469 112.084 109.7145 110.2984 109.0776 109.2984 106.1875 112.1163 110.3145 109.6958 109.2688 109.0713 106.1917 114.1475 109.5403 109.2229 109.4503 107.7287 106.4563 114.1324 109.5533 109.2293 109.4429 107.7389 106.4494 113.1996 109.2383 109.6834 107.5288 109.7592 107.2371 113.2212 109.6885 109.2285 109.7402 107.5337 107.2329 117.4735 126.0227 116.5013 117.4581 126.02 116.5204 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 29 29 30 30 3 3 27 27 4 4 28 28 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 23 23 24 24 10 10 25 25 26 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 5 6 6 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 13 27 14 28 1 11 1 11 2 12 2 12 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 1 5 1 5 1 5 2 6 2 6 2 -0.3401 -180.1556 -0.4217 -180.0045 0.2337 -179.2246 180.0111 0.5528 0.3465 -179.2246 179.8433 0.2722 179.5604 57.5361 -59.1015 -59.1021 178.8736 62.236 57.5319 -64.4925 178.87 179.3993 -57.4848 58.753 57.6962 -179.1879 -62.9501 -58.003 65.1129 -178.6493 179.4059 -57.4887 58.7519 -57.9749 65.1305 -178.629 57.7095 -179.185 -62.9445 68.4281 -51.3496 -168.6187 -54.7366 -174.5143 68.2166 -170.0967 70.1256 -47.1435 68.4947 -168.5578 -51.2964 -54.6706 68.2769 -174.4617 -170.0243 -47.0768 70.1846 -64.861 114.5448 55.8904 -124.7039 172.2278 -8.3664 -64.4943 115.0352 172.5868 -7.8837 56.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30O1O1OONNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s1s5s11;s2s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.589019 0.000000 2.700317 8.381077 0.000000 8.382444 2.703404 8.961702 0.000000 2.309211 7.680627 1.401237 8.659725 0.000000 7.669695 2.309395 8.645802 1.401359 8.230012 0.000000 3.282521 4.734147 5.021397 6.199614 4.059873 5.275625 0.000000 4.724913 3.290884 6.189329 5.030106 5.275319 4.060282 1.530359 0.000000 3.290591 5.374462 4.481176 7.092436 3.250384 6.351499 1.531845 2.527150 0.000000 5.364704 3.295899 7.080914 4.486691 6.351031 3.250273 2.527203 1.531790 3.888712 0.000000 2.421346 6.852864 3.690325 8.376692 2.394953 7.640145 2.542129 3.895705 1.527822 5.068631 0.000000 6.842889 2.421690 8.364510 3.691442 7.639724 2.394775 3.895781 2.542127 5.068581 1.527872 6.397141 0.000000 1.228151 7.301147 2.350725 8.369914 1.373901 7.735146 3.092717 4.502680 2.551696 5.461418 1.518812 6.862797 0.000000 7.290567 1.228091 8.356765 2.352815 7.734900 1.374203 4.502898 3.092985 5.461580 2.551750 6.862948 1.518747 7.200500 0.000000 3.405014 5.436816 5.577318 6.910755 4.609093 5.842708 1.096644 2.161879 2.160734 2.742083 2.762422 4.164571 3.425099 5.073709 0.000000 2.687564 4.994122 4.400324 5.988926 3.695595 5.144132 1.095730 2.150604 2.170263 2.754786 2.799754 4.181940 2.764578 4.637290 1.765796 0.000000 4.984625 2.697523 5.977906 4.410683 5.144188 3.696017 2.150817 1.095772 2.754968 2.170060 4.182122 2.799396 4.637432 2.764511 3.059445 2.476590 0.000000 5.428821 3.411535 6.901932 5.584470 5.842565 4.609577 2.161954 1.096704 2.741978 2.160765 4.164429 2.762443 5.073496 3.425438 2.520486 3.059352 1.765745 0.000000 3.665165 5.033836 4.193698 6.673340 3.040076 6.131278 2.159254 2.758115 1.096827 4.187633 2.158249 5.206203 2.791557 5.286171 3.064313 2.506080 2.531215 3.069692 0.000000 4.249137 5.439568 5.441276 7.484930 4.130020 6.702211 2.161004 2.745369 1.096448 4.160871 2.148192 5.165478 3.478663 5.643153 2.512508 3.071690 3.079148 2.502957 1.765158 0.000000 5.023389 3.671345 6.660697 4.200562 6.130689 3.039856 2.758119 2.159186 4.187655 1.096777 5.206302 2.158281 5.286047 2.791522 3.069739 2.531009 2.505969 3.064318 4.385894 4.704408 0.000000 5.431150 4.253230 7.474821 5.445371 6.701923 4.129714 2.745572 2.160997 4.161020 1.096532 5.165714 2.148209 5.643161 3.478691 2.503229 3.079233 3.071620 2.512510 4.704553 4.335880 1.765242 0.000000 2.597504 7.362046 4.423086 8.923247 3.246176 8.050131 2.780387 4.192978 2.167610 5.188374 1.096650 6.572168 2.126394 7.257605 2.548314 3.135877 4.722016 4.368275 3.070471 2.507513 5.387939 5.050559 0.000000 3.236508 7.434203 3.862977 9.095274 2.484093 8.440526 3.480406 4.675950 2.154608 5.975896 1.096889 7.213392 2.146711 7.593574 3.738428 3.814378 4.849482 4.790053 2.506017 2.427157 6.181222 6.110809 1.755702 0.000000 7.424196 3.234197 9.082463 3.859584 8.439865 2.482279 4.676117 3.480446 5.975973 2.154689 7.213563 1.096861 7.593383 2.145779 4.790516 4.849204 3.813836 3.738753 6.181081 6.110864 2.505702 2.427599 7.296419 8.093314 0.000000 7.352961 2.596152 8.912390 4.423271 8.050120 3.246290 4.193302 2.780689 5.188595 2.167769 6.572379 1.096691 7.257686 2.126716 4.368562 4.722079 3.135888 2.548628 5.388181 5.050604 3.070577 2.507426 6.692382 7.296345 1.756004 0.000000 3.241977 7.772039 2.072780 8.936240 1.013797 8.576291 4.453826 5.540674 3.352491 6.773373 2.613049 7.967443 2.140410 7.981052 5.068132 4.279161 5.318834 5.972016 2.974210 4.053326 6.667347 7.176785 3.564258 2.298271 8.848436 8.282058 0.000000 7.578104 3.237309 8.725581 2.069054 8.392531 1.013577 5.402604 4.347551 6.635795 3.262518 7.814370 2.610625 7.803871 2.137674 5.847994 5.153093 4.162080 4.997426 6.523701 7.063299 2.833719 3.984040 8.137270 8.699291 2.345569 3.593986 8.846883 0.000000 3.494943 9.109056 0.972105 9.755929 1.842924 9.495445 5.805683 6.970497 5.080359 7.949986 4.187307 9.212625 3.006149 9.167776 6.354182 5.275567 6.726168 7.610597 4.746724 5.949285 7.577766 8.346708 4.923858 4.116836 9.969342 9.713832 2.111912 9.620824 0.000000 9.270942 3.027941 9.917147 0.972188 9.578523 1.841372 6.943049 5.675865 7.854660 5.040377 9.187699 4.003258 9.256963 2.720306 7.595039 6.810860 5.122307 6.110257 7.469419 8.161761 4.865112 5.925816 9.696947 9.899216 4.023938 4.603372 9.834088 2.441101 10.709554 0.000000 1.1099856 0.2090984 0.1938632 -14.06874 -9.99695 -9.99327 -9.90028 -9.89943 -9.89374 -9.89216 -9.87625 -9.87551 -1.03557 -1.03128 -0.95153 -0.94781 -0.79910 -0.79718 -0.73666 -0.71194 -0.66238 -0.60668 -0.57286 -0.56620 -0.54671 -0.52360 -0.51418 -0.51313 -0.44698 -0.43537 -0.41426 -0.41166 -0.40137 -0.38879 -0.38516 -0.36948 -0.35585 -0.35136 -0.34738 -0.33250 -0.32830 -0.31829 -0.30774 -0.29809 -0.29076 -0.28503 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6.068164 1.108030 7.345708 2.161708 7.778700 3.775477 3.874351 4.941080 4.864964 2.579132 2.417009 6.269001 6.215104 1.783220 0.000000 7.366501 3.366490 9.638059 3.954014 8.967341 2.518074 4.747397 3.537913 6.067736 2.192944 7.346255 1.108030 7.778940 2.161401 4.865832 4.941685 3.873543 3.774792 6.267874 6.213877 2.579481 2.416800 7.379648 8.218522 0.000000 7.262617 2.788793 9.368855 4.410959 8.498420 3.187783 4.231723 2.783797 5.240400 2.186188 6.674131 1.106954 7.377189 2.132009 4.446453 4.771223 3.073377 2.555165 5.399414 5.127309 3.098308 2.560791 6.793925 7.378001 1.783205 0.000000 3.247659 8.305444 2.054543 10.289159 1.017661 9.871880 4.991298 6.202076 3.843686 7.425601 2.766086 8.714195 2.171850 8.844892 5.467192 4.829397 6.098339 6.613933 3.664934 4.463068 7.315602 7.758995 3.551385 2.389192 9.586593 8.955777 0.000000 8.322827 3.247880 10.293842 2.054301 9.875203 1.017734 6.209724 4.996301 7.431974 3.848969 8.722739 2.766286 8.855286 2.171823 6.621304 6.108336 4.834294 5.469251 7.321520 7.762763 3.674005 4.467038 8.965197 9.593701 2.388285 3.547984 10.528566 0.000000 1.978203 8.157801 1.015785 9.567361 1.899114 9.177676 4.996931 6.245149 4.641347 6.995371 3.774640 8.366105 2.261782 8.444626 5.450898 4.260347 6.170530 7.035179 4.530165 5.649580 6.486816 7.330217 4.281570 4.214746 9.034509 8.929126 2.788689 9.664868 0.000000 8.167552 1.977682 9.561013 1.015788 9.171006 1.898509 6.247513 4.998795 6.997262 4.642212 8.368578 3.774095 8.447328 2.261285 7.037465 6.173010 4.262300 5.452507 6.488355 7.331440 4.531206 5.650010 8.932267 9.036016 4.213843 4.280359 9.654682 2.788244 9.140421 0.000000 1.2053481 0.1892713 0.1764097 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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6786 NPrTT= 34272 LenC2= 5835 LenP2D= 19052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.97D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -723.409792625712 -722.892908235589 0.516884390123 -723.528877280724 -0.635969045135 -723.801286797494 -0.272409516770 -723.802928273170 -0.001641475676 -723.835491294139 -0.032563020969 -723.836375759864 -0.000884465725 -723.836506479181 -0.000130719317 -723.836519543085 -0.000013063904 -723.836251136035 0.000268407050 -723.836251164677 -0.000000028642 -723.836251318290 -0.000000153613 -723.836251353697 -0.000000035407 -723.836251379069 -0.000000025372 -723.836251380043 -0.000000000975 -723.836251380051 -0.000000000008 -723.836251380059 -0.000000000008 -723.836251380 17 7.215415350227e+02 -3.474305078174e+03 1.139662592557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08659502e-02 4.72527652e-01 -4.48166587e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001564065 -0.009191879 0.047526652 -0.002425597 -0.007205084 -0.047240116 -0.003596653 -0.025770993 0.006700486 0.005126320 -0.025443442 0.005425025 -0.004463395 0.017003383 0.001064453 0.002596418 0.007725587 -0.001296798 -0.003973481 -0.000356022 -0.006491830 0.004030425 -0.000257530 0.006502950 -0.001735140 -0.001991342 0.005755304 0.001863381 -0.002020354 -0.006111823 0.008374258 0.004549586 -0.006447860 -0.008560428 0.005389311 0.006231904 -0.003719047 0.021776332 -0.037953979 0.011699005 0.023776245 0.038181285 0.002399498 0.005432685 0.005345697 0.003372510 -0.004314636 0.004706042 -0.003243424 -0.004395394 -0.004773778 -0.002444237 0.005465055 -0.005276170 -0.002242164 -0.005259747 -0.005128681 -0.001977296 0.005686885 -0.004238114 0.002561731 -0.005274993 0.005321873 0.001839703 0.005405582 0.004231855 0.000058693 0.002947432 0.004724904 0.004587539 0.002139742 -0.007668190 -0.004550676 0.001805414 0.007056775 0.000243821 0.003074620 -0.004650687 -0.006208228 0.003472975 -0.007565110 0.002830144 0.000144098 0.007287648 0.022961581 -0.016166722 -0.000241530 -0.023841195 -0.008146795 -0.010978184 0.047526652 0.012199379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.881328077650 -723.881389064694 -0.000060987044 -723.881389143940 -0.000000079246 -723.881389424103 -0.000000280163 -723.881389640506 -0.000000216403 -723.881389671752 -0.000000031246 -723.881389671927 -0.000000000174 -723.881389671946 -0.000000000019 -723.881389671937 0.000000000009 -723.881389672 9 7.205565896098e+02 -3.441218975524e+03 1.123430301992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809889 -18.809816 -18.746026 -18.745981 -14.083414 -14.083298 -10.011623 -10.011554 -9.922208 -9.922138 -9.904332 -9.904323 -9.884976 -9.884888 -1.015484 -1.015319 -0.934063 -0.933976 -0.797786 -0.797717 -0.736516 -0.716085 -0.669272 -0.617975 -0.589309 -0.575779 -0.544025 -0.519448 -0.487896 -0.487368 -0.457216 -0.454030 -0.418136 -0.416100 -0.401398 -0.394184 -0.385873 -0.367482 -0.360705 -0.358865 -0.347290 -0.343139 -0.342696 -0.330050 -0.317223 -0.302479 -0.293959 -0.288721 -0.285929 -0.278740 -0.276434 -0.222469 -0.221722 -0.198657 -0.198461 -0.031841 -0.031312 0.004925 0.005036 0.050143 0.053288 0.087900 0.091201 0.095727 0.098485 0.107562 0.114626 0.126428 0.129765 0.137153 0.139344 0.154461 0.155316 0.165711 0.167324 0.176753 0.186979 0.197553 0.197859 0.217890 0.221246 0.224050 0.241436 0.249249 0.274109 0.283822 0.296936 0.307436 0.308860 0.323081 0.326366 0.338632 0.351703 0.362000 0.371563 0.378458 0.386355 0.396942 0.402364 0.422926 0.423490 0.441343 0.453649 0.456313 0.470762 0.488567 0.489430 0.494581 0.498466 0.522602 0.524857 0.547031 0.565052 0.620221 0.623447 0.629369 0.656293 0.659303 0.662433 0.679883 0.722591 0.774442 0.776109 0.787047 0.803668 0.821286 0.828238 0.830483 0.876648 0.879865 0.892837 0.923654 0.943302 0.950566 0.960406 0.972633 0.996043 1.017305 1.026058 1.026842 1.038131 1.065557 1.096119 1.101269 1.155347 1.183835 1.197777 1.221882 1.248242 1.261035 1.273057 1.313794 1.400174 1.492412 1.595677 1.600027 1.661861 1.666380 22.390694 22.427071 22.528505 22.589587 22.622319 22.642966 22.664221 22.689388 31.401319 31.404170 41.444986 41.446888 41.541817 41.543677 29.118712 29.118719 29.118237 29.118225 22.046120 22.046125 15.957401 15.957393 15.956533 15.956545 15.958298 15.958439 15.958614 15.956949 2.348107 2.347899 2.707349 2.706709 2.276158 2.279140 1.400697 1.492662 1.537482 1.646426 1.742779 1.628331 1.438632 1.218391 1.850394 1.838558 1.289320 1.433940 1.200068 1.198478 1.320683 1.250444 1.415325 1.756646 1.675312 1.918761 1.634317 1.784345 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85921 0.96942 0.87111 1.14033 1.19925 1.03498 0.42874 0.42308 0.27226 1.13253 0.85921 0.96944 0.87126 1.14451 1.19935 1.03045 0.43061 0.42871 0.26517 1.13255 0.85919 0.96823 0.92771 1.27310 0.98674 1.10844 0.48223 0.33085 0.31109 1.13255 0.85919 0.96823 0.92771 1.26716 1.00942 1.09179 0.47906 0.34532 0.29951 1.15929 0.83105 0.84438 0.69835 1.10898 0.90995 1.02302 0.32857 0.17874 0.24281 1.15929 0.83105 0.84436 0.69842 1.10354 0.92511 1.01335 0.32180 0.19060 0.23786 1.17428 0.81424 0.72263 0.62465 0.85764 0.92990 0.87375 0.04852 0.21035 0.11375 1.17428 0.81424 0.72262 0.62467 0.85776 0.92838 0.87520 0.04841 0.20786 0.11625 1.17432 0.81423 0.72480 0.62859 0.83159 0.92588 0.89010 0.02481 0.21278 0.15376 1.17432 0.81423 0.72479 0.62865 0.83154 0.92611 0.88997 0.02467 0.21297 0.15358 1.17426 0.81419 0.72442 0.66245 0.88940 0.87299 0.91688 0.12803 0.14330 0.17560 1.17426 0.81419 0.72444 0.66228 0.88912 0.87700 0.91318 0.12724 0.14978 0.16983 1.17454 0.81412 0.79158 0.22912 0.78493 0.87202 0.82601 0.09379 0.06668 0.04778 1.17454 0.81412 0.79160 0.22909 0.78662 0.86477 0.83135 0.09045 0.07009 0.04759 0.51353 0.31066 0.51020 0.23890 0.51017 0.23858 0.51353 0.31083 0.51260 0.27500 0.51391 0.27730 0.51258 0.27514 0.51392 0.27733 0.50683 0.26244 0.51238 0.28672 0.51239 0.28675 0.50682 0.26244 0.48830 0.17948 0.48827 0.17952 0.45823 0.16477 0.45822 0.16481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.330906 -0.331232 -0.380138 -0.379952 -0.325137 -0.325377 -0.369721 -0.369668 -0.380858 -0.380835 -0.501518 -0.501321 0.299430 0.299778 0.175808 0.250901 0.251247 0.175644 0.212396 0.208789 0.212287 0.208747 0.230730 0.200898 0.200859 0.230739 0.332222 0.332213 0.376999 0.376976 0.00000 7.11073580e-03 1.56385372e+00 3.75582688e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0181 3.9749 0.0955 3.9761 -84.8491 -86.6215 -80.7308 0.4952 -21.6444 -0.1053 -0.7820 -2.5543 3.3363 0.4952 -21.6444 -0.1053 1.9336 15.0088 6.2787 -0.2883 79.9201 4.2252 0.5036 -3.3606 3.2017 -14.7902 -6346.9500 -860.0007 -391.6578 19.7750 -122.9671 12.4743 -11.1091 131.0630 -6.0590 -1312.3408 -900.4710 -198.0634 -9.4945 151.5276 10.2539 0 -723.8813897 6.839E-9 8.619E-5 -0.5813618,-1.8990878,2.4804496,0.3681632,-16.0920886,-0.0782612 C01 [X(C8H16N2O4)] 0.0071107 1.5638537 0.0375583 @ -0.000109016 -0.000060236 0.000266541 0.000016180 -0.000001497 0.000080057 -0.000139186 0.000093004 0.000099966 0.000134304 0.000044359 -0.000188858 0.000138941 -0.000148938 0.000167681 -0.000060851 0.000019239 0.000049040 0.000040276 -0.000011225 0.000045970 -0.000059663 0.000007410 -0.000048808 -0.000041736 0.000030534 -0.000041722 0.000078365 0.000039927 0.000073498 0.000054384 -0.000059098 0.000174286 -0.000056594 -0.000046169 -0.000116256 0.000013562 0.000169073 -0.000435706 -0.000033042 0.000054577 0.000019820 -0.000015272 0.000012874 -0.000019108 -0.000006686 -0.000009661 -0.000041833 0.000012783 -0.000020929 0.000034370 0.000012280 0.000003591 0.000013856 0.000002731 -0.000004556 0.000007742 0.000002500 -0.000017968 -0.000004449 -0.000006848 0.000003951 -0.000015005 -0.000000186 -0.000010679 -0.000010287 -0.000003966 -0.000004218 -0.000032677 -0.000008879 0.000000048 -0.000020152 0.000008674 0.000022952 0.000015155 0.000006322 -0.000015165 0.000030379 -0.000032426 -0.000008405 -0.000064884 0.000056284 0.000004271 0.000028822 0.000113731 -0.000003224 -0.000183476 -0.000116966 -0.000083843 0.000116037 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30O1O1OONNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s1s5s11;s2s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000005173 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30O1O1OONNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s1s5s11;s2s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23720.inp" -scrdir="/scratch/" chk=000005173-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000092 0.033339 0.010933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.3507289101 172 400 172 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30O1O1OONNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s1s5s11;s2s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.960118 0.000000 2.636967 8.515569 0.000000 8.530752 2.636961 10.072865 0.000000 2.272413 7.883154 1.438694 9.733059 0.000000 7.897916 2.272560 9.734038 1.438401 9.277374 0.000000 3.218354 4.589967 5.396115 6.637957 4.434604 5.725259 0.000000 4.593189 3.216467 6.632263 5.400134 5.719092 4.438948 1.544675 0.000000 3.193409 5.268411 4.751119 7.557298 3.542322 6.813620 1.545114 2.562817 0.000000 5.272139 3.191232 7.552302 4.754318 6.808594 3.546573 2.563273 1.545077 3.940418 0.000000 2.500456 6.735139 3.785234 8.897038 2.460710 8.163645 2.602702 3.969551 1.555656 5.165808 0.000000 6.739215 2.500696 8.890627 3.785163 8.157060 2.460906 3.969651 2.602395 5.165064 1.555590 6.532659 0.000000 1.284534 7.064988 2.406146 8.933894 1.373360 8.324262 3.201882 4.602029 2.566919 5.602584 1.518970 7.022621 0.000000 7.070675 1.284919 8.926186 2.406066 8.316444 1.373368 4.602715 3.202544 5.602557 2.567122 7.023072 1.518897 7.344178 0.000000 3.526307 5.368598 5.894830 7.330372 4.900122 6.270480 1.110701 2.185676 2.177817 2.803627 2.828253 4.257673 3.573561 5.184021 0.000000 2.496011 4.767963 4.810697 6.499529 4.098914 5.672768 1.105882 2.189565 2.177103 2.798367 2.832224 4.263355 2.863786 4.730562 1.772424 0.000000 4.772935 2.492563 6.492519 4.814973 5.665024 4.103204 2.189745 1.105846 2.798039 2.176660 4.263290 2.831167 4.730188 2.863871 3.105176 2.563458 0.000000 5.370769 3.527092 7.325047 5.897191 6.264560 4.902272 2.185471 1.110748 2.802758 2.177738 4.256967 2.827916 5.182969 3.574497 2.535595 3.104934 1.772483 0.000000 3.436440 4.857466 4.544007 7.147765 3.444010 6.597085 2.182061 2.786637 1.108348 4.224854 2.190156 5.282255 2.778973 5.413540 3.094945 2.543064 2.564188 3.122929 0.000000 4.226328 5.466141 5.666667 7.924002 4.354779 7.128510 2.178251 2.791914 1.108746 4.230883 2.167911 5.286531 3.489679 5.826956 2.523053 3.090122 3.120449 2.572787 1.775949 0.000000 4.862400 3.431951 7.142993 4.549020 6.592519 3.450802 2.787480 2.182233 4.225460 1.108399 5.283772 2.190041 5.414296 2.778690 3.124011 2.564968 2.542911 3.095063 4.417677 4.762931 0.000000 5.468609 4.224968 7.920753 5.668949 7.125483 4.357882 2.792578 2.178284 4.231312 1.108724 5.287815 2.167972 5.827306 3.489764 2.574032 3.120967 3.089828 2.522995 4.762755 4.421164 1.775892 0.000000 2.786426 7.259723 4.413093 9.375892 3.190446 8.505806 2.784703 4.232245 2.186344 5.242117 1.106914 6.675186 2.131979 7.378587 2.556193 3.075249 4.771719 4.446108 3.098465 2.560412 5.402016 5.129622 0.000000 3.366122 7.362039 3.954770 9.643213 2.518711 8.972621 3.538190 4.747036 2.192935 6.068163 1.108029 7.345708 2.161708 7.778700 3.775477 3.874351 4.941080 4.864963 2.579132 2.417008 6.269000 6.215103 1.783220 0.000000 7.366501 3.366490 9.638059 3.954014 8.967340 2.518074 4.747397 3.537912 6.067735 2.192944 7.346255 1.108030 7.778940 2.161401 4.865831 4.941685 3.873542 3.774792 6.267874 6.213878 2.579481 2.416800 7.379648 8.218522 0.000000 7.262617 2.788793 9.368855 4.410959 8.498419 3.187784 4.231724 2.783797 5.240400 2.186189 6.674131 1.106955 7.377189 2.132010 4.446452 4.771223 3.073377 2.555166 5.399414 5.127309 3.098309 2.560791 6.793925 7.378001 1.783206 0.000000 3.247660 8.305445 2.054543 10.289160 1.017662 9.871881 4.991299 6.202077 3.843687 7.425601 2.766086 8.714196 2.171850 8.844893 5.467193 4.829398 6.098340 6.613933 3.664935 4.463068 7.315602 7.758996 3.551386 2.389192 9.586594 8.955778 0.000000 8.322827 3.247880 10.293842 2.054301 9.875202 1.017734 6.209724 4.996301 7.431974 3.848969 8.722739 2.766285 8.855286 2.171823 6.621303 6.108336 4.834294 5.469250 7.321520 7.762763 3.674005 4.467038 8.965197 9.593701 2.388285 3.547984 10.528566 0.000000 1.978203 8.157801 1.015785 9.567362 1.899113 9.177675 4.996930 6.245149 4.641347 6.995370 3.774640 8.366105 2.261782 8.444625 5.450897 4.260346 6.170530 7.035179 4.530165 5.649579 6.486815 7.330217 4.281569 4.214745 9.034508 8.929126 2.788689 9.664868 0.000000 8.167552 1.977682 9.561013 1.015787 9.171006 1.898508 6.247513 4.998795 6.997262 4.642212 8.368578 3.774095 8.447328 2.261285 7.037465 6.173010 4.262300 5.452507 6.488355 7.331441 4.531206 5.650010 8.932267 9.036016 4.213843 4.280359 9.654683 2.788244 9.140421 0.000000 C8H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:30O1O1OONNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s9;s10;s1s5s11;s2s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2053482 0.1892713 0.1764097 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= 6786 NPrTT= 34272 LenC2= 5835 LenP2D= 19052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.97D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -723.497833304760 -723.146458281089 0.351375023672 -723.758167070995 -0.611708789906 -723.858445649514 -0.100278578520 -723.873827389098 -0.015381739584 -723.881311149739 -0.007483760641 -723.881633269493 -0.000322119754 -723.881651136227 -0.000017866734 -723.881653696109 -0.000002559881 -723.881301682698 0.000352013411 -723.881299600913 0.000002081784 -723.881302029052 -0.000002428138 -723.881302035559 -0.000000006507 -723.881302064557 -0.000000028998 -723.881302065154 -0.000000000598 -723.881302065180 -0.000000000026 -723.881302065197 -0.000000000017 -723.881302065185 0.000000000012 -723.881302065 18 7.205568685014e+02 -3.441219329741e+03 1.123430430264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.50D+02 5.64D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 6.23D+01 1.48D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 1.45D-01 3.87D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 3.67D-05 5.67D-04. 44 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 3.96D-09 6.80D-06. 5 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 3.98D-13 5.34D-08. 2 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 1.93D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.131 -0.024 114.894 13.912 -0.054 103.004 195.709 -0.122 196.909 48.128 -0.264 206.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200S 2017-04-14T06:33:07.000+02:00 -18.80989 -18.80982 -18.74602 -18.74598 -14.08341 -14.08330 -10.01162 -10.01155 -9.92220 -9.92213 -9.90433 -9.90432 -9.88497 -9.88489 -1.01548 -1.01532 -0.93406 -0.93397 -0.79778 -0.79772 -0.73651 -0.71608 -0.66927 -0.61797 -0.58931 -0.57578 -0.54402 -0.51945 -0.48790 -0.48737 -0.45721 -0.45403 -0.41813 -0.41610 -0.40139 -0.39418 -0.38587 -0.36748 -0.36070 -0.35886 -0.34729 -0.34314 -0.34270 -0.33005 -0.31722 -0.30248 -0.29396 -0.28872 -0.28593 -0.27874 -0.27643 -0.22247 -0.22172 -0.19866 -0.19846 -0.03184 -0.03131 0.00492 0.00504 0.05014 0.05329 0.08790 0.09120 0.09572 0.09849 0.10756 0.11463 0.12643 0.12977 0.13716 0.13935 0.15446 0.15531 0.16571 0.16732 0.17675 0.18698 0.19754 0.19786 0.21789 0.22124 0.22404 0.24143 0.24925 0.27410 0.28382 0.29692 0.30742 0.30885 0.32306 0.32636 0.33864 0.35170 0.36200 0.37156 0.37846 0.38635 0.39694 0.40237 0.42292 0.42349 0.44133 0.45366 0.45630 0.47075 0.48857 0.48942 0.49459 0.49847 0.52261 0.52487 0.54702 0.56505 0.62023 0.62345 0.62937 0.65629 0.65930 0.66243 0.67991 0.72259 0.77444 0.77611 0.78705 0.80367 0.82130 0.82824 0.83049 0.87666 0.87988 0.89285 0.92365 0.94331 0.95057 0.96041 0.97263 0.99604 1.01730 1.02606 1.02684 1.03814 1.06556 1.09612 1.10127 1.15535 1.18384 1.19778 1.22189 1.24824 1.26104 1.27306 1.31379 1.40017 1.49241 1.59568 1.60003 1.66184 1.66636 22.39070 22.42707 22.52851 22.58960 22.62232 22.64297 22.66423 22.68940 31.40132 31.40417 41.44499 41.44689 41.54182 41.54368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.330899 -0.331245 -0.380132 -0.379955 -0.325114 -0.325402 -0.369744 -0.369683 -0.380803 -0.380782 -0.501361 -0.501227 0.299355 0.299807 0.175803 0.250901 0.251247 0.175639 0.212371 0.208765 0.212266 0.208728 0.230685 0.200848 0.200826 0.230702 0.332220 0.332212 0.377004 0.376971 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 O O O O N N C C C C C C C C -0.330899 -0.331245 -0.003129 -0.002984 0.007106 0.006810 0.056960 0.057203 0.040333 0.040212 -0.069828 -0.069700 0.299355 0.299807 0.00000 4.65423767e-03 -1.56435357e+00 -4.78252386e-03 1.37131459e+02 -2.38605481e-02 1.14893862e+02 1.39116987e+01 -5.41382933e-02 1.03003875e+02 -19.1982 -2.7841 0.0005 0.0006 0.0008 2.7587 15.8972 21.1578 23.0761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8347 21.1012 22.9834 46.6439 68.1097 98.3190 119.5753 131.3664 153.4737 165.6698 191.4620 247.9509 252.0241 263.6786 303.2979 335.3306 359.4654 386.3609 387.9428 448.5619 483.2609 521.1384 521.6160 596.7729 599.4367 698.1967 700.4697 735.1638 794.9599 839.1492 848.7146 890.4216 909.4744 934.6482 984.8456 988.9823 991.9486 1026.1977 1062.2285 1071.9684 1080.6874 1096.1815 1125.6255 1153.9614 1188.2068 1229.8885 1232.2088 1244.5984 1275.9188 1288.2894 1293.7460 1311.8500 1317.4832 1319.1302 1342.1488 1355.4548 1376.2868 1376.8469 1452.3659 1452.7141 1462.1641 1465.9580 1473.4329 1488.8677 1488.9976 1489.4163 1569.6213 1570.6089 2961.5518 2962.3862 2970.3596 2972.3055 2985.6738 2985.8485 3018.9400 3020.7476 3039.7672 3047.8264 3049.7858 3062.8795 3207.8981 3208.1045 3620.6080 3621.4393 7.7792 4.9506 7.6394 5.6704 3.9985 1.7374 3.8446 3.6958 3.0279 4.8022 5.5510 2.9745 3.1546 4.5767 3.4962 2.7488 3.5363 1.6062 1.4236 2.0982 1.9112 1.1853 1.1762 3.2506 3.2310 2.4618 2.5584 1.2232 1.5708 1.8623 2.3655 2.2175 3.7885 2.7317 3.0012 3.4348 3.6439 3.0880 2.9013 2.2177 2.1125 2.1636 1.3483 1.2718 1.4504 1.3666 1.3319 1.2869 1.2159 1.2692 1.0487 1.2230 1.3545 1.3495 1.6222 1.7376 1.8418 1.8975 1.1249 1.1237 1.0798 1.0680 1.0880 1.5277 2.0170 1.3509 3.2980 3.3621 1.0653 1.0635 1.0604 1.0623 1.0608 1.0608 1.0931 1.0987 1.0990 1.1006 1.1013 1.1020 1.0629 1.0629 1.0831 1.0831 0.0011 0.0013 0.0024 0.0073 0.0109 0.0099 0.0324 0.0376 0.0420 0.0777 0.1199 0.1077 0.1181 0.1875 0.1895 0.1821 0.2692 0.1413 0.1262 0.2487 0.2630 0.1897 0.1886 0.6821 0.6840 0.7071 0.7396 0.3895 0.5849 0.7726 1.0039 1.0359 1.8463 1.4060 1.7151 1.9794 2.1125 1.9160 1.9288 1.5014 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