Gaussian 09 GINC-KIMIK2024 CBGUSER 000004388 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 178.07859999999994 0 1 AuxInfo=1/0/N:12,11,9,7,8,10,13,6,1,2,3,4,5/CRV:6.3,7.3,11.1,13.1/rA:26OOO1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6;s3s6s7;s9;s11;s4s5s8;s7;s8;s9;s9;s11;s11;s6;s12;s12;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1883.inp" -scrdir="/scratch/" chk=000004388.chk nprocshared=4 mem=7GB #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 000004388 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 7 24 8 25 10 13 26 13 9 10 20 8 10 14 13 15 11 16 17 12 18 19 21 22 23 1.4207 0.9727 1.422 0.9726 1.2292 1.3578 0.9809 1.224 1.4445 1.3864 1.0155 1.532 1.5246 1.0959 1.5165 1.0949 1.525 1.0949 1.0952 1.5224 1.0961 1.0966 1.0947 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 9 9 10 1 1 1 8 8 10 2 2 2 7 7 13 6 6 6 11 11 16 3 3 6 9 9 9 12 12 18 11 11 11 21 21 22 4 4 5 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 24 25 26 10 20 20 8 10 14 10 14 14 7 13 15 13 15 15 11 16 17 16 17 17 6 7 7 12 18 19 18 19 19 21 22 23 22 23 23 5 8 8 107.7702 107.5171 111.8896 122.8429 117.5871 119.5444 110.4685 108.6514 107.0911 111.7864 110.6355 108.0524 109.082 108.1716 107.5117 111.3603 112.1768 108.3884 110.7391 107.597 109.3029 110.8614 109.9777 108.2912 125.0509 122.4408 112.5006 112.8169 108.8264 110.1353 108.8558 108.9633 107.0725 110.9967 111.5498 110.0507 108.4054 108.0051 107.7039 123.0086 112.2332 124.7514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 25 26 26 10 10 10 20 20 20 9 9 20 20 1 1 1 10 10 10 14 14 14 1 1 8 8 14 14 2 2 7 7 15 15 6 6 6 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 8 8 8 13 13 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 10 14 7 13 15 5 8 11 16 17 11 16 17 3 7 3 7 2 13 15 2 13 15 2 13 15 3 6 3 6 3 6 4 5 4 5 4 5 12 18 19 12 18 19 12 18 19 21 22 23 21 22 23 21 22 23 -54.2554 68.7083 -174.8071 173.5435 -65.1789 51.675 -0.3771 -179.4632 -90.0012 148.6955 31.3116 91.8545 -29.4488 -146.8328 0.0008 -179.0079 178.1103 -0.8984 62.2758 -57.0404 -178.7223 -58.8428 -178.1589 60.1592 -179.315 61.3689 -60.313 -4.4202 174.6182 117.746 -63.2155 -120.2855 58.7529 175.339 -3.7282 -64.8044 116.1284 59.053 -120.0142 -61.8511 177.2263 60.1375 57.5056 -63.417 179.4942 177.2351 56.3126 -60.7763 -56.8023 64.2071 -176.3089 64.1035 -174.8871 -55.4031 -179.4488 -58.4394 61.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5061 LenP2D= 17143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.58D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00278 0.00430 0.00465 0.00483 0.00636 0.00900 0.01416 0.01754 0.02049 0.02215 0.03396 0.03557 0.04207 0.04273 0.04883 0.05106 0.05263 0.05501 0.05512 0.05816 0.06052 0.06293 0.07810 0.07912 0.08560 0.09658 0.12330 0.12920 0.14097 0.15625 0.15941 0.15981 0.16044 0.16286 0.16744 0.17761 0.18125 0.19574 0.20746 0.21356 0.22056 0.22348 0.23061 0.25511 0.26053 0.26838 0.27517 0.30059 0.30384 0.30725 0.32580 0.34055 0.34102 0.34156 0.34219 0.34248 0.34278 0.34342 0.34353 0.34847 0.39000 0.43126 0.43445 0.44615 0.45550 0.47855 0.51072 0.52281 0.53496 0.86645 0.91036 RFO step: Lambda=-1.57938682D-07. 1 2 3 0.00197250 0.00000270 0.00000000 0.00000165 0.00000013 0.00000013 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 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 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 2.73840 1.90033 2.73783 1.87908 2.40862 2.62967 1.88047 2.35564 2.79746 2.58120 1.92908 2.94858 2.93643 2.09640 2.89569 2.08854 2.92573 2.08996 2.08642 2.91667 2.09398 2.08881 2.09331 2.08869 2.08759 1.84299 1.88492 1.92240 2.12976 2.06140 2.07379 1.89850 1.88449 1.91872 1.95332 1.89574 1.91300 1.96138 1.92429 1.86701 1.90116 1.91815 1.89051 1.97214 1.87670 1.87766 1.92873 1.91474 1.89140 2.16180 2.06545 2.05569 1.98278 1.87519 1.89371 1.92460 1.91793 1.86545 1.94591 1.93561 1.93221 1.89874 1.87668 1.87210 2.16710 1.94102 2.17503 -2.19246 -0.06924 2.01701 -1.49598 0.62854 2.68058 -0.06314 3.06846 -1.35957 2.79052 0.75660 1.57545 -0.55765 -2.59157 -0.10298 3.06278 -3.03659 0.12917 1.27761 -0.86004 -2.92865 -0.80308 -2.94073 1.27384 -2.91749 1.22805 -0.84056 0.09496 -3.06943 2.18390 -0.98050 -1.99490 1.12390 2.92269 -0.22895 -1.20066 1.93089 0.88523 -2.26641 -1.00181 -3.13546 1.13673 1.10188 -1.03178 -3.04277 -3.09686 1.05267 -0.95832 -0.97358 1.14516 -3.06203 1.13249 -3.03196 -0.95596 -3.09870 -0.97996 1.09603 -0.00010 0.00002 0.00002 0.00003 -0.00003 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00008 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00006 0.00009 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00014 0.00008 -0.00010 0.00002 -0.00004 0.00005 -0.00002 -0.00009 -0.00002 -0.00003 -0.00001 0.00037 0.00004 -0.00005 -0.00016 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00016 0.00003 0.00006 -0.00003 -0.00002 0.00024 0.00010 -0.00007 -0.00037 -0.00019 0.00029 0.00015 0.00006 -0.00009 -0.00014 -0.00016 0.00019 -0.00003 0.00003 -0.00014 0.00008 -0.00001 0.00006 -0.00003 -0.00002 0.00005 0.00004 -0.00001 0.00003 0.00003 -0.00007 -0.00001 0.00009 -0.00002 0.00001 0.00003 0.00001 -0.00013 0.00009 0.00010 -0.00019 0.00180 0.00155 0.00193 -0.00073 -0.00076 -0.00056 -0.00003 -0.00037 -0.00105 -0.00116 -0.00117 -0.00099 -0.00111 -0.00112 0.00008 -0.00038 0.00002 -0.00044 0.00104 0.00097 0.00091 0.00099 0.00092 0.00086 0.00099 0.00092 0.00086 -0.00175 -0.00131 -0.00161 -0.00117 -0.00189 -0.00146 -0.00038 -0.00072 -0.00025 -0.00060 -0.00041 -0.00075 0.00034 0.00029 0.00029 0.00042 0.00037 0.00038 0.00054 0.00049 0.00049 0.00027 0.00036 0.00020 0.00030 0.00039 0.00022 0.00026 0.00035 0.00019 -0.00020 0.00000 0.00012 0.00007 -0.00001 -0.00018 -0.00002 0.00013 0.00000 0.00000 0.00003 0.00008 -0.00001 0.00001 -0.00008 0.00006 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00006 -0.00006 0.00003 0.00007 0.00023 -0.00005 0.00001 -0.00004 -0.00002 0.00045 -0.00011 -0.00010 -0.00020 -0.00020 0.00016 0.00041 -0.00019 0.00011 -0.00005 -0.00032 0.00003 0.00014 -0.00001 0.00010 -0.00008 -0.00007 -0.00009 0.00003 -0.00014 0.00010 0.00010 -0.00006 0.00007 -0.00015 0.00000 0.00004 -0.00003 0.00006 -0.00011 0.00000 -0.00012 0.00021 -0.00003 0.00031 -0.00028 0.00169 0.00165 0.00173 -0.00342 -0.00333 -0.00334 -0.00007 0.00031 0.00107 0.00109 0.00115 0.00077 0.00079 0.00084 -0.00029 -0.00018 0.00002 0.00013 0.00086 0.00086 0.00105 0.00083 0.00083 0.00101 0.00088 0.00089 0.00107 -0.00145 -0.00155 -0.00109 -0.00118 -0.00136 -0.00145 -0.00022 0.00017 0.00014 0.00053 -0.00026 0.00013 -0.00012 0.00005 0.00001 -0.00010 0.00007 0.00003 -0.00029 -0.00012 -0.00017 0.00058 0.00060 0.00083 0.00046 0.00048 0.00071 0.00042 0.00044 0.00066 -0.00035 0.00008 0.00002 0.00010 -0.00005 -0.00013 -0.00005 0.00004 -0.00002 -0.00003 0.00002 0.00045 0.00003 -0.00004 -0.00023 0.00005 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00006 0.00007 -0.00001 0.00007 -0.00007 -0.00005 0.00069 -0.00001 -0.00017 -0.00057 -0.00040 0.00046 0.00056 -0.00014 0.00002 -0.00019 -0.00048 0.00022 0.00011 0.00002 -0.00003 0.00001 -0.00008 -0.00003 0.00000 -0.00015 0.00016 0.00014 -0.00007 0.00010 -0.00012 -0.00007 0.00003 0.00006 0.00004 -0.00010 0.00003 -0.00011 0.00008 0.00006 0.00041 -0.00047 0.00349 0.00321 0.00365 -0.00414 -0.00410 -0.00390 -0.00010 -0.00006 0.00003 -0.00007 -0.00002 -0.00023 -0.00032 -0.00028 -0.00021 -0.00057 0.00004 -0.00031 0.00190 0.00183 0.00196 0.00181 0.00175 0.00187 0.00187 0.00180 0.00193 -0.00320 -0.00286 -0.00269 -0.00235 -0.00325 -0.00291 -0.00060 -0.00055 -0.00011 -0.00007 -0.00067 -0.00062 0.00022 0.00034 0.00030 0.00033 0.00045 0.00040 0.00024 0.00036 0.00032 0.00085 0.00096 0.00102 0.00076 0.00087 0.00093 0.00068 0.00079 0.00085 2.73805 1.90041 2.73785 1.87918 2.40856 2.62954 1.88043 2.35568 2.79744 2.58118 1.92910 2.94903 2.93646 2.09636 2.89546 2.08860 2.92576 2.08993 2.08642 2.91665 2.09398 2.08882 2.09332 2.08865 2.08762 1.84304 1.88498 1.92239 2.12983 2.06133 2.07374 1.89919 1.88447 1.91856 1.95275 1.89535 1.91346 1.96194 1.92416 1.86703 1.90097 1.91767 1.89073 1.97225 1.87672 1.87763 1.92873 1.91466 1.89137 2.16181 2.06529 2.05585 1.98291 1.87511 1.89381 1.92448 1.91786 1.86548 1.94597 1.93565 1.93211 1.89877 1.87657 1.87218 2.16716 1.94143 2.17455 -2.18897 -0.06603 2.02066 -1.50012 0.62445 2.67668 -0.06325 3.06839 -1.35955 2.79045 0.75657 1.57522 -0.55796 -2.59184 -0.10319 3.06221 -3.03654 0.12886 1.27951 -0.85820 -2.92669 -0.80127 -2.93898 1.27571 -2.91562 1.22986 -0.83863 0.09176 -3.07229 2.18121 -0.98285 -1.99814 1.12099 2.92210 -0.22950 -1.20077 1.93082 0.88456 -2.26704 -1.00158 -3.13512 1.13703 1.10220 -1.03133 -3.04237 -3.09661 1.05304 -0.95800 -0.97273 1.14612 -3.06101 1.13325 -3.03108 -0.95503 -3.09802 -0.97917 1.09688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.007886 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.004936e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 7 24 8 25 10 13 26 13 9 10 20 8 10 14 13 15 11 16 17 12 18 19 21 22 23 1.4491 1.0056 1.4488 0.9944 1.2746 1.3916 0.9951 1.2466 1.4803 1.3659 1.0208 1.5603 1.5539 1.1094 1.5323 1.1052 1.5482 1.106 1.1041 1.5434 1.1081 1.1054 1.1077 1.1053 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 8 13 9 9 10 1 1 1 8 8 10 2 2 2 7 7 13 6 6 6 11 11 16 3 3 6 9 9 9 12 12 18 11 11 11 21 21 22 4 4 5 1 2 4 6 6 6 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 24 24 25 25 25 26 26 10 10 10 20 20 20 9 9 20 20 1 1 1 10 10 10 14 14 14 1 1 8 8 14 14 2 2 7 7 15 15 6 6 6 16 16 16 17 17 17 9 9 9 18 18 18 19 19 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 7 7 7 8 8 8 13 13 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 10 14 7 13 15 5 8 11 16 17 11 16 17 3 7 3 7 2 13 15 2 13 15 2 13 15 3 6 3 6 3 6 4 5 4 5 4 5 12 18 19 12 18 19 12 18 19 21 22 23 21 22 23 21 22 -125.6185 -3.9671 115.5659 -85.7132 36.0128 153.5857 -3.6179 175.8095 -77.8977 159.8849 43.3498 90.2666 -31.9508 -148.4859 -5.9002 175.4845 -173.9836 7.401 73.2016 -49.2764 -167.7995 -46.0133 -168.4913 72.9857 -167.1597 70.3623 -48.1608 5.4409 -175.8654 125.128 -56.1783 -114.2991 64.3946 167.458 -13.1177 -68.7926 110.6318 50.7197 -129.8559 -57.3992 -179.6488 65.13 63.1329 -59.1168 -174.3379 -177.4368 60.3136 -54.9075 -55.782 65.6127 -175.4416 64.887 -173.7183 -54.7727 -177.5424 -56.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 0 178.07859999999994 AuxInfo=1/0/N:12,11,9,7,8,10,13,6,1,2,3,4,5/CRV:6.3,7.3,11.1,13.1/rA:26OOO1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6;s3s6s7;s9;s11;s4s5s8;s7;s8;s9;s9;s11;s11;s6;s12;s12;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851590 0.000000 2.657910 3.461958 0.000000 3.476693 3.592998 5.376422 0.000000 3.460928 2.681109 5.469657 2.269921 0.000000 3.630911 3.498864 2.321733 4.692058 5.408692 0.000000 1.420661 2.406955 2.417847 2.964411 3.463504 2.421696 0.000000 2.426397 1.422001 3.471394 2.387840 2.431893 2.984375 1.531980 0.000000 4.874012 4.609192 2.883213 6.114728 6.766296 1.444494 3.802110 4.339872 0.000000 2.393375 2.899855 1.229168 4.373228 4.767696 1.386429 1.524646 2.530870 2.486164 0.000000 5.589225 4.575234 3.537135 6.756135 7.020602 2.443842 4.565450 4.705069 1.525014 3.298331 0.000000 6.104718 4.522329 4.572576 6.499366 6.776498 2.984311 4.916737 4.611971 2.538521 4.009815 1.522419 0.000000 2.895358 2.380544 4.750783 1.357817 1.223984 4.387010 2.517782 1.516522 5.788382 3.875525 6.202089 5.985576 0.000000 2.033303 3.360510 3.101685 2.694607 3.883167 2.660237 1.095874 2.175140 4.039244 2.135654 5.050832 5.350471 2.786044 0.000000 3.385470 2.039084 3.912257 2.638182 3.112521 2.721393 2.193641 1.094899 3.987801 2.812404 4.283968 3.913501 2.132191 2.546683 0.000000 5.611727 5.404968 3.842932 6.419223 7.358998 2.059540 4.434506 4.938043 1.094918 3.303239 2.171117 2.783869 6.295057 4.433379 4.417618 0.000000 4.920121 5.113163 2.588280 6.692246 7.288426 2.081321 4.090407 4.910161 1.095188 2.629355 2.160174 3.480228 6.344559 4.338023 4.759409 1.775098 0.000000 6.548750 5.629718 4.284320 7.826917 8.110446 3.378527 5.578749 5.796121 2.146174 4.224911 1.096139 2.144280 7.295670 6.022787 5.369423 2.513951 2.454960 0.000000 5.188504 4.054380 3.090736 6.723735 6.656576 2.706894 4.367603 4.476239 2.163196 3.103867 1.096556 2.145970 5.979003 5.059027 4.266946 3.077093 2.503569 1.763438 0.000000 3.908188 3.581135 3.208406 4.136158 5.139824 1.015457 2.525877 2.778578 2.115720 2.083689 2.992165 3.053021 4.029873 2.505604 2.224279 2.303654 2.935900 3.938608 3.408843 0.000000 6.715913 5.321510 5.245424 6.780180 7.357920 3.334262 5.425417 5.172100 2.779834 4.571761 2.170340 1.094677 6.468494 5.660938 4.338113 2.576380 3.771985 2.518421 3.065444 3.187612 0.000000 5.445528 3.632432 4.360182 5.535765 5.750243 2.724963 4.230741 3.683754 2.845342 3.615792 2.177003 1.094368 4.985815 4.697478 2.927380 3.192279 3.844608 3.067185 2.491641 2.597360 1.775516 0.000000 6.872970 4.994170 5.302875 7.289164 7.317272 3.989600 5.770364 5.324757 3.480558 4.873728 2.158459 1.094710 6.658410 6.305484 4.663215 3.770169 4.299474 2.448196 2.486214 4.105145 1.771309 1.767671 0.000000 0.972688 2.436836 2.633335 3.979989 3.396236 3.905451 1.951381 2.538076 5.046447 2.614497 5.518198 6.041151 3.091243 2.836848 3.558659 5.907495 5.084178 6.468087 4.944759 4.288905 6.782259 5.381676 6.685187 0.000000 3.756177 0.972624 4.360597 3.792876 2.653506 4.113958 3.245604 1.949530 5.150438 3.745277 4.919386 4.581358 2.569131 4.089884 2.219953 5.876200 5.776347 5.960389 4.436109 4.048977 5.367699 3.607183 4.912338 3.345578 0.000000 4.145437 4.323456 6.260097 0.980920 2.393138 5.671562 3.852513 3.260693 7.095173 5.307434 7.722723 7.420779 1.949101 3.564715 3.543865 7.384640 7.662010 8.797304 7.668156 5.106559 7.690656 6.430761 8.176782 4.617822 4.427549 0.000000 1.2813836 0.4350586 0.3866788 -14.02725 -10.05141 -9.99885 -9.99169 -9.97205 -9.93209 -9.89326 -9.88814 -1.05599 -0.98970 -0.97343 -0.96263 -0.94184 -0.85879 -0.73669 -0.71304 -0.65925 -0.62050 -0.58483 -0.55786 -0.52817 -0.51466 -0.50164 -0.47335 -0.46073 -0.43924 -0.42708 -0.41221 -0.40435 -0.40105 -0.39607 -0.36661 -0.36038 -0.35222 -0.34314 -0.32124 -0.31183 -0.30876 -0.29966 -0.29795 -0.28729 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.83069 -18.78815 -18.78236 -18.75973 -18.73804 -14.02725 -10.05141 -9.99885 -9.99169 -9.97205 -9.93209 -9.89326 -9.88814 -1.05599 -0.98970 -0.97343 -0.96263 -0.94184 -0.85879 -0.73669 -0.71304 -0.65925 -0.62050 -0.58483 -0.55786 -0.52817 -0.51466 -0.50164 -0.47335 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0.000000 3.043441 0.000000 2.621379 3.613905 0.000000 3.389717 3.662117 5.411915 0.000000 3.288425 2.775414 5.378383 2.332094 0.000000 3.693321 3.319394 2.330325 4.973740 5.467587 0.000000 1.449097 2.500992 2.433021 2.989602 3.441226 2.501789 0.000000 2.447450 1.448797 3.568998 2.414032 2.464214 3.049226 1.560320 0.000000 4.915046 4.372513 2.870354 6.445239 6.791507 1.480350 3.895160 4.416964 0.000000 2.429839 2.904631 1.274586 4.469880 4.733971 1.365913 1.553892 2.580536 2.490333 0.000000 5.458623 4.262412 3.405364 7.087439 6.959348 2.525702 4.602177 4.794389 1.548232 3.251717 0.000000 5.867289 3.867391 4.374569 6.849615 6.604416 3.051740 4.882969 4.571454 2.587068 3.888260 1.543437 0.000000 2.785334 2.446250 4.744260 1.391564 1.246553 4.522865 2.516709 1.532336 5.927705 3.902571 6.307598 6.017894 0.000000 2.103993 3.424623 3.118101 2.750199 3.927016 2.833556 1.109367 2.184158 4.257299 2.191394 5.236786 5.538282 2.828007 0.000000 3.394650 2.062842 4.116081 2.596127 3.198423 2.907763 2.197759 1.105210 4.247552 2.935031 4.721414 4.311130 2.152691 2.444395 0.000000 5.753614 5.084222 3.885865 6.856044 7.445066 2.097780 4.587229 5.001818 1.105962 3.344709 2.195434 2.875864 6.491375 4.752636 4.601973 0.000000 4.985751 5.033489 2.622656 6.943901 7.312391 2.097113 4.177255 5.012963 1.104087 2.668100 2.183767 3.530168 6.464205 4.490265 4.996802 1.792141 0.000000 6.457335 5.353675 4.205809 8.169755 8.061806 3.449731 5.638439 5.897660 2.157137 4.214218 1.108088 2.189788 7.413690 6.221028 5.790641 2.491853 2.486756 0.000000 4.975466 3.969578 2.874981 7.016608 6.614865 2.809149 4.387376 4.662645 2.169090 3.049978 1.105352 2.182843 6.103945 5.182343 4.843825 3.092041 2.466818 1.777935 0.000000 4.014403 3.221314 3.224680 4.518895 5.228633 1.020827 2.630493 2.768866 2.158131 2.062062 3.072298 3.129234 4.195803 2.779675 2.276339 2.361289 2.966589 4.001101 3.522693 0.000000 6.538078 4.543977 5.100664 7.133671 7.162839 3.360846 5.391454 5.035053 2.833977 4.455006 2.205010 1.107730 6.465172 5.872496 4.539964 2.680083 3.854828 2.584044 3.112975 3.199380 0.000000 5.126846 2.832970 4.094917 5.878080 5.538720 2.796704 4.144590 3.599768 2.900188 3.438523 2.195705 1.105286 4.989173 4.856583 3.372390 3.323888 3.876141 3.109754 2.510894 2.713794 1.799290 0.000000 6.586812 4.386933 5.097125 7.643832 7.121885 4.085044 5.739769 5.326041 3.539229 4.771818 2.192803 1.104706 6.693828 6.489301 5.151833 3.854314 4.359931 2.506424 2.550058 4.204584 1.784505 1.779534 0.000000 1.005610 3.406381 1.950224 4.375985 4.120040 3.622770 1.973488 3.118170 4.616229 2.258704 5.091291 5.719935 3.701037 2.701467 4.027523 5.556561 4.515370 6.008181 4.482115 4.181154 6.475467 5.118695 6.387928 0.000000 2.937141 0.994366 3.906777 3.809864 2.340642 4.117655 2.880109 1.994500 5.145700 3.445345 4.956438 4.647562 2.447384 3.857840 2.850126 5.945937 5.690304 6.020363 4.479337 4.133268 5.417864 3.650066 5.033065 3.293087 0.000000 3.970163 4.402996 6.222221 0.995104 2.437056 5.947715 3.841814 3.288405 7.420257 5.365986 8.033068 7.774399 1.969900 3.602769 3.542571 7.848693 7.890774 9.122623 7.910728 5.513349 8.078945 6.774190 8.526014 4.975624 4.381298 0.000000 1.3500069 0.4279835 0.3814271 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= 154 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5059 LenP2D= 17143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.71D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.173479783335 -704.277443176847 -0.103963393513 -704.374274062432 -0.096830885584 -703.669574388800 0.704699673632 -704.501652581263 -0.832078192464 -704.547093989864 -0.045441408601 -704.559575676297 -0.012481686433 -704.559978753366 -0.000403077068 -704.559982317312 -0.000003563947 -704.559985056338 -0.000002739026 -704.559907921393 0.000077134945 -704.559907947393 -0.000000026000 -704.559908014450 -0.000000067056 -704.559908053459 -0.000000039009 -704.559908063110 -0.000000009651 -704.559908063225 -0.000000000115 -704.559908063232 -0.000000000007 -704.559908063243 -0.000000000011 -704.559908063 18 7.022954920817e+02 -3.389269599182e+03 1.113966608970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32647901e-01 2.15214471e+00 1.44035724e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020646410 -0.010123179 0.011530910 -0.014039763 -0.015336870 -0.017137314 -0.019414243 -0.028164296 -0.026467931 -0.010198376 -0.001655515 0.027907736 0.024915802 0.007674059 -0.027181494 0.011539804 -0.009185994 0.003486062 0.000174730 -0.002205297 0.001458892 0.001702010 0.008669167 0.009350109 -0.006669368 -0.000614391 -0.003428155 0.000017572 0.034272997 0.024793646 -0.006478759 0.002087867 -0.003319507 -0.001414594 0.004039827 -0.001426369 -0.010476934 -0.004759625 0.005693563 0.005252862 0.001220110 0.004162559 -0.003406569 0.003670755 0.015225371 -0.005973097 0.002020217 0.005878390 -0.000256738 -0.006143837 -0.000783679 -0.007732385 -0.001826004 -0.001148213 0.001942480 -0.005173641 -0.003874121 0.003340943 0.001839006 0.002293912 -0.002609662 0.004035288 0.006914437 0.007378999 0.001144043 -0.000221660 -0.001572941 0.005471111 -0.003882188 -0.002946065 -0.001824704 -0.018519139 0.005049635 0.010548998 -0.012109396 0.011228248 0.000319904 0.000803577 0.034272997 0.011058407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.586065223702 -704.586151666920 -0.000086443218 -704.586148122810 0.000003544110 -704.586153007496 -0.000004884686 -704.586124078687 0.000028928809 -704.586123528172 0.000000550515 -704.586124239769 -0.000000711596 -704.586124233673 0.000000006095 -704.586124246501 -0.000000012828 -704.586124246613 -0.000000000112 -704.586124246692 -0.000000000079 -704.586124246680 0.000000000012 -704.586124247 12 7.014281113046e+02 -3.376055719161e+03 1.107943413186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -18.830621 -18.787336 -18.778114 -18.760318 -18.756705 -14.046597 -10.055591 -10.017789 -9.990661 -9.977142 -9.944675 -9.899335 -9.884219 -1.037816 -0.976950 -0.964098 -0.947294 -0.926599 -0.864293 -0.727681 -0.707369 -0.651453 -0.616261 -0.572528 -0.557242 -0.532635 -0.513648 -0.479081 -0.463388 -0.446349 -0.439106 -0.426511 -0.411895 -0.403518 -0.395335 -0.385776 -0.362263 -0.361467 -0.355396 -0.345174 -0.312755 -0.309287 -0.303424 -0.298429 -0.294375 -0.290527 -0.258201 -0.253226 -0.236698 -0.229843 -0.220323 -0.070519 -0.036335 0.020419 0.024859 0.040742 0.066132 0.093962 0.105495 0.106847 0.111468 0.117752 0.135746 0.136460 0.140235 0.146107 0.153233 0.162097 0.174670 0.187081 0.192307 0.200336 0.204166 0.227433 0.233155 0.246457 0.263305 0.270874 0.280243 0.290153 0.302082 0.303604 0.308734 0.319907 0.326596 0.340600 0.357698 0.369402 0.382897 0.403653 0.410932 0.417858 0.436691 0.452992 0.458944 0.491412 0.493745 0.513602 0.528604 0.553629 0.587618 0.600352 0.617555 0.647765 0.650041 0.680992 0.704948 0.730975 0.746688 0.771723 0.780749 0.789478 0.801782 0.832384 0.846331 0.868853 0.872049 0.891471 0.906950 0.924419 0.947295 0.961618 0.980013 1.012401 1.031791 1.038108 1.061646 1.067259 1.100099 1.111738 1.123582 1.129645 1.178658 1.200712 1.252061 1.310040 1.334360 1.455039 1.607813 1.632831 1.670031 1.710642 1.757686 22.332905 22.454352 22.496303 22.553157 22.594708 22.606586 22.647011 31.472870 41.438870 41.487400 41.503145 41.527691 41.548098 29.116036 29.117086 29.117983 29.118022 29.117846 22.045468 15.956609 15.956875 15.958017 15.957869 15.959190 15.958567 15.957659 2.505340 2.361166 2.692845 2.707930 2.629604 2.124904 1.646010 1.582355 1.623198 1.664345 1.844545 1.628324 1.431513 1.529678 1.680945 1.463242 1.620385 1.397788 2.221795 1.597951 1.252514 1.412034 1.770987 1.355538 2.099972 1.908888 1.630241 1.669895 1.387366 1.634016 1.792698 2.153170 1.996803 2.423536 2.329118 2.068004 2.306867 2.231320 2.310864 2.215712 1.684082 1.386329 1.683805 1.863840 1.385960 1.759892 1.039622 1.541716 1.511731 1.516793 2.016764 1.803740 1.324517 1.675629 1.458967 1.273238 1.393222 1.597210 1.417120 1.498357 1.440777 1.998566 1.758054 2.521350 1.413962 1.770728 1.487749 1.566336 1.427442 1.547534 1.757208 1.961256 1.809965 1.687383 2.579303 1.929394 2.618180 1.684880 2.173448 2.039738 2.503134 2.702067 2.941343 2.398373 1.830326 2.388616 2.409581 2.490865 2.489655 2.245944 2.204372 2.457238 2.484372 2.343060 2.648410 2.687470 2.472058 2.756906 2.681922 2.818735 2.698992 2.826252 2.915059 2.950969 2.852830 2.962232 2.927145 2.893825 3.072999 2.907575 2.754134 2.756770 2.995385 2.791880 2.806475 2.565628 2.722720 2.747046 2.773764 2.871935 2.879441 2.801376 2.803802 3.005981 3.584377 4.878531 4.964831 5.142399 5.024206 4.994665 57.411921 57.406779 57.410421 57.396193 57.388552 57.386368 57.375679 80.073221 105.853564 105.848949 105.848116 105.845134 105.843429 7.014281113047D+02 PT2310.200S 2017-04-14T23:50:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C H H H H H H H H H H H H 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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 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85948 0.94272 0.91456 1.14436 1.18834 1.11350 0.41958 0.41072 0.33801 1.13232 0.85948 0.94386 0.91360 1.19638 1.27543 0.97465 0.44525 0.48773 0.21297 1.13252 0.85921 0.97045 0.86975 1.27503 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0.46043 0.15921 0.47225 0.15320 0.46996 0.13752 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 O O O O O N C C C C C C C H H H H H H H H H H H H H -0.463603 -0.441674 -0.290408 -0.414495 -0.216581 -0.333901 -0.195308 -0.152292 -0.376940 0.226426 -0.347899 -0.697382 0.180732 0.248787 0.235171 0.209577 0.252962 0.202490 0.244032 0.308188 0.194503 0.254776 0.225396 0.380367 0.374552 0.392522 0.00000 -5.57423749e-01 6.17206200e-01 1.54445943e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4168 1.5688 3.9256 4.4586 -69.1318 -85.1170 -74.4313 -2.2119 3.4168 1.3007 7.0949 -8.8903 1.7954 -2.2119 3.4168 1.3007 36.6878 -40.3132 -11.9775 7.7166 -8.1090 40.9137 6.0394 -9.6548 4.2291 7.7169 -2384.3425 -755.3057 -334.0122 6.6108 139.8627 -3.4006 20.8467 -44.5799 13.5555 -609.6349 -502.7064 -170.6705 23.4094 -6.8762 -12.1181 0 -704.5861242 3.496E-9 3.877E-5 5.2748828,-6.6097374,1.3348546,-1.6445101,2.5403071,0.9670635 C01 [X(C7H13N1O5)] -0.5574237 0.6172062 1.5444594 @ -0.000051538 0.000023923 0.000107362 -0.000012264 0.000072329 0.000034538 0.000022350 0.000019813 0.000011172 0.000063139 0.000004706 0.000026989 0.000017333 0.000022044 -0.000018895 -0.000036773 -0.000108885 0.000013074 0.000111420 -0.000126160 -0.000073132 0.000010262 -0.000007693 -0.000069010 0.000027098 0.000036374 0.000024335 -0.000028853 0.000064809 0.000019557 -0.000010797 -0.000033438 0.000000166 0.000073980 -0.000005658 -0.000034429 -0.000087218 -0.000055570 -0.000001481 0.000024044 0.000038335 -0.000000848 -0.000024137 0.000010373 0.000008708 -0.000003063 -0.000015873 -0.000010802 -0.000003065 -0.000005077 -0.000000485 -0.000003980 0.000010503 0.000004868 0.000006944 0.000001743 -0.000005610 -0.000006059 0.000027089 -0.000009516 -0.000005744 0.000008262 0.000005531 -0.000017363 -0.000001598 0.000018714 -0.000055311 0.000000187 0.000003163 -0.000005864 -0.000004416 -0.000020907 0.000012891 0.000002134 -0.000025508 -0.000017434 0.000021744 -0.000007553 178.07859999999994 AuxInfo=1/0/N:12,11,9,7,8,10,13,6,1,2,3,4,5/CRV:6.3,7.3,11.1,13.1/rA:26OOO1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6;s3s6s7;s9;s11;s4s5s8;s7;s8;s9;s9;s11;s11;s6;s12;s12;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000004388 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:12,11,9,7,8,10,13,6,1,2,3,4,5/CRV:6.3,7.3,11.1,13.1/rA:26OOO1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6;s3s6s7;s9;s11;s4s5s8;s7;s8;s9;s9;s11;s11;s6;s12;s12;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15170.inp" -scrdir="/scratch/" chk=000004388-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004388 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000252 0.000048 0.101158 0.033664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.925721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.0980742466 156 364 156 51 51 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 26 26 26 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 0 178.07859999999994 AuxInfo=1/0/N:12,11,9,7,8,10,13,6,1,2,3,4,5/CRV:6.3,7.3,11.1,13.1/rA:26OOO1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6;s3s6s7;s9;s11;s4s5s8;s7;s8;s9;s9;s11;s11;s6;s12;s12;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043440 0.000000 2.621380 3.613904 0.000000 3.389717 3.662117 5.411915 0.000000 3.288425 2.775414 5.378383 2.332094 0.000000 3.693322 3.319394 2.330325 4.973741 5.467587 0.000000 1.449097 2.500991 2.433022 2.989602 3.441226 2.501790 0.000000 2.447450 1.448797 3.568998 2.414031 2.464214 3.049227 1.560320 0.000000 4.915046 4.372514 2.870354 6.445239 6.791508 1.480349 3.895160 4.416965 0.000000 2.429840 2.904631 1.274586 4.469880 4.733972 1.365912 1.553893 2.580536 2.490332 0.000000 5.458623 4.262412 3.405363 7.087439 6.959348 2.525701 4.602177 4.794389 1.548232 3.251717 0.000000 5.867289 3.867391 4.374568 6.849615 6.604417 3.051739 4.882968 4.571454 2.587068 3.888259 1.543436 0.000000 2.785334 2.446249 4.744260 1.391563 1.246553 4.522865 2.516709 1.532335 5.927705 3.902571 6.307598 6.017894 0.000000 2.103993 3.424623 3.118102 2.750199 3.927016 2.833557 1.109368 2.184159 4.257299 2.191394 5.236786 5.538282 2.828007 0.000000 3.394650 2.062841 4.116081 2.596128 3.198424 2.907763 2.197759 1.105210 4.247551 2.935031 4.721414 4.311129 2.152692 2.444395 0.000000 5.753615 5.084222 3.885865 6.856044 7.445067 2.097780 4.587230 5.001819 1.105962 3.344709 2.195434 2.875864 6.491376 4.752636 4.601972 0.000000 4.985750 5.033488 2.622655 6.943900 7.312391 2.097112 4.177255 5.012964 1.104086 2.668099 2.183767 3.530168 6.464205 4.490265 4.996802 1.792142 0.000000 6.457335 5.353675 4.205808 8.169755 8.061807 3.449730 5.638439 5.897660 2.157137 4.214217 1.108088 2.189788 7.413690 6.221028 5.790640 2.491853 2.486756 0.000000 4.975466 3.969579 2.874981 7.016607 6.614866 2.809148 4.387376 4.662646 2.169090 3.049978 1.105352 2.182843 6.103945 5.182343 4.843825 3.092041 2.466817 1.777935 0.000000 4.014403 3.221314 3.224680 4.518895 5.228633 1.020827 2.630494 2.768866 2.158131 2.062062 3.072298 3.129233 4.195803 2.779675 2.276338 2.361289 2.966589 4.001101 3.522693 0.000000 6.538079 4.543978 5.100664 7.133671 7.162840 3.360845 5.391454 5.035054 2.833978 4.455006 2.205010 1.107730 6.465173 5.872497 4.539964 2.680083 3.854829 2.584044 3.112975 3.199381 0.000000 5.126846 2.832970 4.094917 5.878081 5.538721 2.796703 4.144590 3.599769 2.900189 3.438523 2.195705 1.105286 4.989173 4.856584 3.372390 3.323889 3.876141 3.109754 2.510894 2.713795 1.799290 0.000000 6.586812 4.386934 5.097125 7.643832 7.121886 4.085044 5.739769 5.326042 3.539230 4.771818 2.192803 1.104707 6.693828 6.489302 5.151833 3.854314 4.359931 2.506424 2.550059 4.204584 1.784506 1.779534 0.000000 1.005610 3.406381 1.950225 4.375984 4.120041 3.622770 1.973489 3.118170 4.616229 2.258705 5.091291 5.719935 3.701037 2.701466 4.027523 5.556561 4.515370 6.008181 4.482115 4.181154 6.475468 5.118696 6.387929 0.000000 2.937141 0.994366 3.906777 3.809864 2.340643 4.117654 2.880109 1.994500 5.145700 3.445345 4.956438 4.647562 2.447384 3.857841 2.850126 5.945937 5.690303 6.020362 4.479338 4.133268 5.417864 3.650066 5.033064 3.293088 0.000000 3.970163 4.402996 6.222221 0.995104 2.437055 5.947715 3.841814 3.288405 7.420257 5.365987 8.033069 7.774399 1.969900 3.602769 3.542571 7.848694 7.890773 9.122623 7.910728 5.513349 8.078946 6.774190 8.526014 4.975623 4.381298 0.000000 C7H13NO5 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 0 178.07859999999994 AuxInfo=1/0/N:12,11,9,7,8,10,13,6,1,2,3,4,5/CRV:6.3,7.3,11.1,13.1/rA:26OOO1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6;s3s6s7;s9;s11;s4s5s8;s7;s8;s9;s9;s11;s11;s6;s12;s12;s12;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3500072 0.4279834 0.3814270 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= 5460 NPrTT= 27807 LenC2= 5059 LenP2D= 17143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.71D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.223055885978 -704.316782456012 -0.093726570034 -704.398575875788 -0.081793419776 -703.700512031239 0.698063844549 -704.532344936938 -0.831832905699 -704.570429113424 -0.038084176487 -704.585690545227 -0.015261431802 -704.586210592578 -0.000520047352 -704.586212173214 -0.000001580635 -704.586222713260 -0.000010540046 -704.586097858737 0.000124854522 -704.586097860719 -0.000000001982 -704.586097957329 -0.000000096609 -704.586098009950 -0.000000052622 -704.586098020539 -0.000000010589 -704.586098020756 -0.000000000217 -704.586098020776 -0.000000000020 -704.586098020780 -0.000000000004 -704.586098021 18 7.014282533323e+02 -3.376055899233e+03 1.107943473633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 2818572288 MDV= 2743489854 LenX= 2743489854 LenY= 2743465077 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.61D-15 1.23D-09 XBig12= 1.23D+02 4.51D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.61D-15 1.23D-09 XBig12= 6.91D+01 2.06D+00. 78 vectors produced by pass 2 Test12= 6.61D-15 1.23D-09 XBig12= 8.02D-02 4.31D-02. 78 vectors produced by pass 3 Test12= 6.61D-15 1.23D-09 XBig12= 8.15D-05 1.08D-03. 46 vectors produced by pass 4 Test12= 6.61D-15 1.23D-09 XBig12= 1.12D-08 1.08D-05. 6 vectors produced by pass 5 Test12= 6.61D-15 1.23D-09 XBig12= 7.89D-13 8.52D-08. 1 vectors produced by pass 6 Test12= 6.61D-15 1.23D-09 XBig12= 2.04D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.236 -1.242 85.319 2.106 -2.508 90.373 169.057 0.650 139.233 9.868 -13.731 185.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT735.300S 2017-04-14T23:52:08.000+02:00 -18.83062 -18.78734 -18.77811 -18.76030 -18.75671 -14.04660 -10.05559 -10.01779 -9.99066 -9.97714 -9.94467 -9.89934 -9.88422 -1.03782 -0.97695 -0.96410 -0.94729 -0.92659 -0.86429 -0.72768 -0.70737 -0.65145 -0.61626 -0.57253 -0.55724 -0.53264 -0.51365 -0.47908 -0.46339 -0.44635 -0.43911 -0.42651 -0.41190 -0.40352 -0.39533 -0.38578 -0.36226 -0.36147 -0.35540 -0.34518 -0.31276 -0.30929 -0.30342 -0.29843 -0.29437 -0.29052 -0.25820 -0.25322 -0.23670 -0.22984 -0.22032 -0.07052 -0.03634 0.02042 0.02486 0.04075 0.06614 0.09396 0.10549 0.10684 0.11147 0.11775 0.13574 0.13646 0.14024 0.14610 0.15323 0.16210 0.17467 0.18708 0.19231 0.20034 0.20417 0.22744 0.23315 0.24646 0.26330 0.27087 0.28024 0.29015 0.30208 0.30359 0.30873 0.31991 0.32661 0.34060 0.35771 0.36941 0.38289 0.40366 0.41095 0.41788 0.43669 0.45299 0.45895 0.49141 0.49376 0.51360 0.52860 0.55362 0.58763 0.60036 0.61756 0.64778 0.65005 0.68100 0.70495 0.73097 0.74669 0.77172 0.78076 0.78948 0.80178 0.83240 0.84633 0.86885 0.87205 0.89149 0.90695 0.92442 0.94729 0.96162 0.98001 1.01240 1.03179 1.03810 1.06165 1.06726 1.10010 1.11174 1.12358 1.12964 1.17867 1.20071 1.25206 1.31004 1.33436 1.45502 1.60783 1.63282 1.67000 1.71064 1.75769 22.33291 22.45435 22.49630 22.55316 22.59471 22.60659 22.64701 31.47287 41.43887 41.48740 41.50315 41.52769 41.54810 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 O O O O O N C C C C C C C H H H H H H H H H H H H H -0.463643 -0.441711 -0.290370 -0.414505 -0.216598 -0.333876 -0.195192 -0.152171 -0.377039 0.226371 -0.347843 -0.697427 0.180729 0.248759 0.235137 0.209601 0.252970 0.202484 0.244032 0.308174 0.194518 0.254783 0.225399 0.380361 0.374544 0.392514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N C C C C C C C -0.083282 -0.067167 -0.290370 -0.021990 -0.216598 -0.025703 0.053567 0.082966 0.085532 0.226371 0.098673 -0.022727 0.180729 0.00000 5.13985561e-01 -5.11161666e-01 1.59734026e+00 1.21235863e+02 -1.24156631e+00 8.53194684e+01 2.10581034e+00 -2.50800244e+00 9.03730584e+01 -14.7823 -9.7523 -0.0010 -0.0006 0.0002 7.4038 19.7198 35.8256 52.5829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9908 35.0087 51.9939 57.4427 85.9127 118.7649 124.8682 170.1167 195.0227 225.4699 238.5396 265.9629 295.8506 344.8019 355.5193 407.6464 433.5087 484.6029 510.8036 544.1165 559.0369 578.8712 621.3097 626.0097 720.8960 767.5356 795.3831 830.8563 846.7971 860.7850 912.8886 955.0313 984.4929 1016.6756 1049.9346 1075.7726 1091.0093 1103.2401 1143.5960 1195.0464 1237.4471 1244.8926 1253.7370 1260.2880 1281.9744 1300.9344 1327.2142 1342.2302 1356.4653 1367.9142 1382.3207 1398.6396 1454.3149 1468.6019 1480.7984 1498.3850 1507.7227 1622.4706 1670.0585 2972.6768 2980.2015 2992.0013 3008.7116 3034.9354 3048.3156 3069.9212 3080.7049 3083.5353 3328.5258 3519.1424 3522.4482 3557.6030 5.6569 4.1612 3.7038 6.9572 9.7852 2.8668 2.7916 4.8668 2.5025 3.2800 1.8600 1.7785 2.1412 2.5365 3.9861 3.5901 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