Gaussian 09 GINC-KIMIK2078 CBGUSER 000275786 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:14,12,10,11,13,15,8,7,9,6,5,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26OOO1O1NC3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s3s4;s1;;s6s7;s2s6;s7;s9s10;s1;s7;s12;s5s13;s8;s10;s11;s12;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-924.inp" -scrdir="/scratch/" chk=000275786.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275786 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 R26 1 1 2 2 3 4 5 6 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 14 14 15 6 12 9 26 5 5 15 8 9 8 10 13 16 11 11 17 18 14 19 20 15 21 22 23 24 25 1.3667 1.469 1.3666 0.9936 1.2198 1.2228 1.4675 1.3863 1.4371 1.4204 1.3955 1.4634 1.0875 1.389 1.4059 1.0904 1.0875 1.5148 1.1031 1.1032 1.3448 1.1043 1.0959 1.0999 1.0999 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 3 3 4 1 1 8 8 8 10 6 6 7 2 2 6 7 7 11 9 9 10 1 1 1 14 14 19 7 7 15 12 12 12 22 22 23 5 5 13 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 12 26 4 15 15 8 9 9 10 13 13 7 16 16 6 11 11 11 17 17 10 18 18 14 19 20 19 20 20 15 21 21 22 23 24 23 24 24 13 25 25 117.6309 111.5419 124.8032 116.7624 118.4343 127.1773 113.3575 119.4651 120.0582 117.8864 122.0537 119.8571 120.8886 119.2533 115.2835 124.2049 120.5115 120.6739 120.6277 118.6963 119.4318 120.82 119.7481 102.5112 108.4315 108.4519 112.9642 112.9642 110.9992 124.5748 115.8868 119.5373 111.4727 111.2919 111.2885 108.1507 108.151 106.2699 121.2423 113.6016 125.1549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 26 26 3 3 4 4 1 1 9 9 1 1 8 8 10 10 13 13 8 8 13 13 8 8 10 10 2 2 6 6 7 7 17 17 1 1 1 19 19 19 20 20 20 7 7 21 21 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 6 6 12 12 12 9 9 15 15 15 15 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 8 9 14 19 20 6 11 13 25 13 25 7 16 7 16 2 11 2 11 6 16 6 16 11 17 11 17 15 21 15 21 10 18 10 18 9 18 9 18 22 23 24 22 23 24 22 23 24 5 25 5 25 0.1546 -179.9445 179.8438 -60.4727 60.1513 -179.9981 -0.1249 179.3109 -1.0651 -0.7112 178.9127 -179.641 -0.0083 0.4634 -179.9039 -0.0999 -179.9782 179.8095 -0.0689 -0.5216 179.8396 179.9384 0.2997 0.1779 -179.2848 179.6981 0.2354 -162.1362 17.4801 18.3337 -162.0501 179.8601 -0.1172 -0.2729 179.7498 0.2173 -179.8052 179.6901 -0.3324 179.9155 -59.2489 59.0819 63.4433 -175.7212 -57.3903 -63.5881 57.2474 175.5783 -179.8791 0.5423 0.5177 -179.0609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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= 6328 NPrTT= 32733 LenC2= 5569 LenP2D= 18616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.50D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00571 0.00783 0.00801 0.01752 0.01833 0.01915 0.01960 0.02000 0.02018 0.02037 0.02046 0.02076 0.02120 0.02134 0.02135 0.02157 0.02762 0.05487 0.05681 0.05792 0.05821 0.09862 0.11172 0.13461 0.14920 0.15978 0.15992 0.16000 0.16000 0.16048 0.16070 0.16275 0.16661 0.20975 0.22096 0.22393 0.22456 0.23398 0.24097 0.24655 0.24971 0.25025 0.25226 0.26409 0.28816 0.31094 0.32835 0.33256 0.33326 0.33338 0.33692 0.33934 0.34230 0.34466 0.34865 0.35115 0.35369 0.36531 0.36916 0.38971 0.40695 0.43995 0.45506 0.46509 0.48094 0.48992 0.51412 0.54692 0.56594 0.73786 0.94737 RFO step: Lambda=-1.98656189D-07. 1 2 0.00086581 0.00000056 0.00000047 0.00000025 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 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 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 2.62932 2.79839 2.63332 1.87173 2.45681 2.45198 2.74569 2.66170 2.70612 2.70032 2.68822 2.75631 2.06832 2.67380 2.65538 2.06745 2.07431 2.88226 2.09645 2.09639 2.58278 2.07722 2.08822 2.08428 2.08427 2.06052 2.05464 1.93422 2.16282 2.02879 2.09157 2.19052 2.02021 2.07245 2.07139 2.05930 2.15250 2.12259 2.09356 2.06703 2.04070 2.14978 2.09270 2.09728 2.10400 2.08190 2.10995 2.07983 2.09340 1.86015 1.90622 1.90642 1.94545 1.94532 1.89947 2.21653 2.05012 2.01654 1.91983 1.93127 1.93129 1.89506 1.89509 1.89038 2.10443 1.96060 2.21815 -0.00128 3.13981 -3.13765 -1.03383 1.04176 3.14156 -0.00050 -3.14138 -0.00010 0.00022 3.14150 3.14058 -0.00140 -0.00049 3.14072 0.00032 -3.14082 3.14144 0.00030 0.00038 -3.14084 -3.14116 0.00081 -0.00006 -3.14143 3.14147 0.00010 -3.14035 0.00113 0.00130 -3.14041 -3.14111 -0.00009 0.00000 3.14101 -0.00012 -3.14113 3.14125 0.00024 -3.14097 -1.04712 1.04832 1.06379 -3.12555 -1.03011 -1.06237 1.03148 3.12692 3.14139 0.00017 -0.00009 -3.14131 0.00009 0.00007 0.00007 0.00000 -0.00004 0.00006 0.00018 0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00006 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00006 0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00014 0.00004 -0.00002 -0.00013 -0.00009 0.00048 0.00003 0.00008 0.00001 -0.00006 0.00015 0.00002 -0.00008 0.00005 0.00001 0.00005 0.00007 0.00001 0.00001 -0.00010 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00006 0.00019 -0.00004 -0.00015 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00007 0.00002 0.00001 -0.00003 -0.00003 0.00007 -0.00004 -0.00002 0.00011 -0.00009 0.00006 0.00004 -0.00010 0.00008 -0.00010 -0.00011 0.00010 0.00012 -0.00009 -0.00017 -0.00004 0.00021 -0.00012 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00012 -0.00002 0.00014 -0.00007 -0.00005 -0.00014 -0.00003 -0.00026 0.00009 0.00021 -0.00034 -0.00022 -0.00025 -0.00014 0.00002 0.00008 0.00000 0.00005 -0.00002 -0.00014 0.00000 -0.00012 0.00008 0.00003 0.00010 0.00005 -0.00004 -0.00011 -0.00006 -0.00013 -0.00013 -0.00012 -0.00010 -0.00009 0.00004 -0.00002 0.00016 0.00011 -0.00008 -0.00003 -0.00001 0.00004 0.00005 0.00001 0.00008 0.00007 0.00003 0.00010 0.00004 0.00000 0.00007 -0.00003 -0.00016 -0.00004 -0.00017 0.00012 0.00015 0.00010 0.00000 -0.00001 0.00009 0.00026 0.00006 -0.00015 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00022 0.00003 0.00002 -0.00004 -0.00005 0.00003 -0.00004 -0.00005 -0.00003 0.00002 -0.00026 -0.00012 -0.00003 0.00014 0.00012 -0.00004 -0.00008 -0.00001 -0.00004 0.00006 0.00007 -0.00002 -0.00005 -0.00002 -0.00001 0.00003 -0.00008 0.00013 -0.00004 0.00008 -0.00001 -0.00007 -0.00003 0.00014 0.00027 -0.00014 -0.00020 -0.00002 0.00000 0.00004 -0.00004 -0.00013 -0.00007 -0.00007 0.00005 0.00005 0.00017 -0.00013 -0.00043 0.00056 0.00030 0.00017 0.00066 0.00056 0.00077 0.00048 0.00033 0.00023 0.00040 0.00009 0.00026 0.00002 0.00002 0.00015 0.00016 -0.00006 0.00008 -0.00018 -0.00004 -0.00011 -0.00012 -0.00014 -0.00014 -0.00004 -0.00001 -0.00002 0.00001 -0.00125 -0.00131 -0.00127 -0.00133 0.00003 0.00015 -0.00012 0.00000 0.00016 0.00004 0.00013 0.00001 0.00002 -0.00004 0.00009 -0.00005 -0.00011 0.00002 0.00022 0.00016 0.00028 0.00016 -0.00004 0.00022 0.00001 0.00017 0.00030 0.00014 -0.00001 -0.00013 0.00000 0.00074 0.00009 -0.00007 0.00003 -0.00009 0.00018 -0.00001 -0.00008 0.00007 0.00001 0.00003 -0.00015 0.00004 0.00003 -0.00014 -0.00008 0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00021 0.00007 -0.00006 -0.00001 0.00013 -0.00003 -0.00010 -0.00002 -0.00011 0.00013 0.00009 -0.00001 -0.00008 -0.00005 0.00005 -0.00001 -0.00010 0.00023 -0.00013 0.00013 0.00003 -0.00017 0.00005 0.00004 0.00016 -0.00004 -0.00009 -0.00011 -0.00017 0.00000 0.00016 -0.00025 -0.00005 -0.00005 0.00008 0.00008 0.00022 -0.00025 -0.00045 0.00070 0.00023 0.00012 0.00052 0.00053 0.00051 0.00057 0.00054 -0.00011 0.00018 -0.00016 0.00012 0.00004 0.00010 0.00015 0.00021 -0.00008 -0.00006 -0.00018 -0.00016 -0.00003 -0.00009 -0.00004 -0.00009 -0.00008 -0.00012 -0.00008 -0.00012 -0.00137 -0.00142 -0.00137 -0.00143 0.00007 0.00013 0.00004 0.00011 0.00008 0.00001 0.00012 0.00005 0.00007 -0.00003 0.00017 0.00002 -0.00008 0.00012 0.00025 0.00015 0.00035 0.00013 -0.00020 0.00018 -0.00015 2.62949 2.79868 2.63346 1.87172 2.45668 2.45198 2.74643 2.66179 2.70605 2.70035 2.68813 2.75649 2.06831 2.67372 2.65545 2.06746 2.07435 2.88212 2.09648 2.09642 2.58265 2.07714 2.08827 2.08425 2.08423 2.06049 2.05463 1.93402 2.16289 2.02873 2.09156 2.19065 2.02018 2.07236 2.07137 2.05918 2.15263 2.12268 2.09355 2.06695 2.04066 2.14984 2.09269 2.09718 2.10423 2.08177 2.11009 2.07987 2.09323 1.86020 1.90625 1.90658 1.94541 1.94523 1.89936 2.21637 2.05012 2.01670 1.91958 1.93122 1.93125 1.89513 1.89516 1.89059 2.10418 1.96016 2.21884 -0.00105 3.13993 -3.13713 -1.03331 1.04227 -3.14106 0.00004 -3.14148 0.00007 0.00006 -3.14157 3.14062 -0.00130 -0.00034 3.14093 0.00024 -3.14087 3.14126 0.00014 0.00034 -3.14093 -3.14120 0.00071 -0.00015 -3.14156 3.14139 -0.00002 3.14146 -0.00030 -0.00008 3.14135 -3.14104 0.00004 0.00004 3.14112 -0.00004 -3.14111 3.14137 0.00030 -3.14089 -1.04715 1.04850 1.06381 -3.12563 -1.02999 -1.06211 1.03163 3.12728 3.14152 -0.00003 0.00009 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000029 0.004180 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222289e-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 1 1 2 2 3 4 5 6 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 14 14 15 6 12 9 26 5 5 15 8 9 8 10 13 16 11 11 17 18 14 19 20 15 21 22 23 24 25 1.3914 1.4808 1.3935 0.9905 1.3001 1.2975 1.453 1.4085 1.432 1.4289 1.4225 1.4586 1.0945 1.4149 1.4052 1.094 1.0977 1.5252 1.1094 1.1094 1.3667 1.0992 1.105 1.103 1.1029 1.0904 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 9 3 3 4 1 1 8 8 8 10 6 6 7 2 2 6 7 7 11 9 9 10 1 1 1 14 14 19 7 7 15 12 12 12 22 22 23 5 5 13 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 12 26 4 15 15 8 9 9 10 13 13 7 16 16 6 11 11 11 17 17 10 18 18 14 19 20 19 20 20 15 21 21 22 23 24 23 24 24 13 25 25 117.7221 110.8227 123.9206 116.2413 119.8381 125.5077 115.7495 118.7428 118.6821 117.9889 123.3289 121.6153 119.9524 118.4322 116.9236 123.1735 119.9029 120.1655 120.5503 119.2841 120.8913 119.1657 119.943 106.5787 109.2183 109.2296 111.4661 111.4586 108.8317 126.9979 117.4631 115.5389 109.9984 110.6536 110.655 108.5788 108.5804 108.3106 120.5752 112.3343 127.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 6 6 6 26 26 3 3 4 4 1 1 9 9 1 1 8 8 10 10 13 13 8 8 13 13 8 8 10 10 2 2 6 6 7 7 17 17 1 1 1 19 19 19 20 20 20 7 7 21 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 6 6 12 12 12 9 9 15 15 15 15 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 8 9 14 19 20 6 11 13 25 13 25 7 16 7 16 2 11 2 11 6 16 6 16 11 17 11 17 15 21 15 21 10 18 10 18 9 18 9 18 22 23 24 22 23 24 22 23 24 5 25 5 -0.0732 179.8976 -179.7741 -59.2343 59.6887 -180.002 -0.0289 -179.9876 -0.0059 0.0128 -180.0055 179.9417 -0.0802 -0.0283 179.9497 0.0184 -179.9556 179.9913 0.0173 0.0216 -179.9567 -179.9754 0.0462 -0.0037 -179.9909 179.9931 0.006 180.0712 0.0645 0.0743 180.0676 -179.9724 -0.0054 -0.0001 179.9668 -0.0068 -179.9734 179.9806 0.0139 -179.9641 -59.9955 60.0645 60.9506 -179.0808 -59.0208 -60.8692 59.0993 179.1594 179.9884 0.0097 -0.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:14,12,10,11,13,15,8,7,9,6,5,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26OOO1O1NC3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s3s4;s1;;s6s7;s2s6;s7;s9s10;s1;s7;s12;s5s13;s8;s10;s11;s12;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562744 0.000000 8.411009 8.766689 0.000000 7.425179 8.369543 2.164723 0.000000 7.364649 7.946779 1.219807 1.222849 0.000000 1.366749 2.368651 7.178938 6.377799 6.183997 0.000000 3.729408 4.164050 4.778342 4.211207 3.830390 2.428938 0.000000 2.465705 3.642961 5.961847 5.013515 4.902899 1.386293 1.420357 0.000000 2.343260 1.366576 7.421667 7.009685 6.583036 1.437141 2.800407 2.438684 0.000000 4.168541 3.695398 5.145688 5.110409 4.448680 2.809527 1.395533 2.439378 2.413516 0.000000 3.635146 2.435343 6.534124 6.474885 5.849442 2.453891 2.434336 2.824270 1.388979 1.405926 0.000000 1.469013 4.029652 8.649737 7.344700 7.516782 2.426584 4.311110 2.892467 3.704293 5.112642 4.875791 0.000000 4.935157 5.625908 3.518445 2.748250 2.451312 3.747105 1.463421 2.470507 4.263462 2.501363 3.788006 5.202897 0.000000 2.327398 4.546043 10.160224 8.840653 9.030146 3.625531 5.756910 4.352643 4.647772 6.423090 5.962165 1.514811 6.711109 0.000000 6.150098 6.520469 2.292046 2.314677 1.467470 4.894595 2.486682 3.715571 5.163222 2.990458 4.388140 6.500931 1.344772 8.002649 0.000000 2.774852 4.523518 6.064020 4.765084 4.914238 2.156920 2.170172 1.087481 3.435467 3.417268 3.911574 2.609063 2.658695 4.122552 3.973936 0.000000 5.257814 4.581424 4.591920 4.980343 4.117866 3.899870 2.164926 3.433235 3.393370 1.090387 2.153547 6.186127 2.744373 7.511712 2.723978 4.323611 0.000000 4.501530 2.721471 7.042125 7.249036 6.503514 3.446419 3.414800 3.911738 2.158646 2.162545 1.087508 5.831833 4.661464 6.802501 5.053643 4.998978 2.469138 0.000000 2.097526 4.521163 8.369393 6.912817 7.194296 2.706104 4.206056 2.844293 4.033481 5.131966 5.069121 1.103132 4.935820 2.194421 6.276800 2.379065 6.163004 6.063135 0.000000 2.097808 4.521655 8.225075 6.912654 7.108359 2.704151 4.199650 2.842032 4.031865 5.126924 5.066860 1.103160 4.929771 2.194443 6.169942 2.377937 6.159726 6.062310 1.818254 0.000000 5.014135 6.153184 3.871466 2.440074 2.666553 4.022315 2.184528 2.644856 4.832874 3.440537 4.606174 4.973791 1.104288 6.481093 2.119448 2.379769 3.802419 5.558503 4.553723 4.667856 0.000000 3.318645 5.633844 10.634562 9.153834 9.472641 4.530652 6.467932 5.047635 5.661297 7.274469 6.935483 2.170462 7.261493 1.095864 8.567359 4.606808 8.352369 7.819887 2.578924 2.579848 6.884482 0.000000 2.566675 4.414910 10.540598 9.363950 9.460228 3.871698 6.100155 4.749205 4.703138 6.635109 6.044430 2.171284 7.140397 1.099906 8.369038 4.651612 7.717175 6.802179 3.107274 2.540249 7.027781 1.778113 0.000000 2.565197 4.412423 10.649880 9.364307 9.522872 3.871961 6.103837 4.750030 4.702940 6.637880 6.044862 2.171250 7.144217 1.099918 8.445318 4.652188 7.718718 6.801293 2.541049 3.107216 6.955023 1.778126 1.759971 0.000000 6.493215 6.448878 2.456217 3.240925 2.152804 5.169313 2.822118 4.186641 5.145214 2.804486 4.145247 7.046065 2.167490 8.510068 1.093621 4.662365 2.200558 4.608102 6.928066 6.742863 3.128126 9.168468 8.778510 8.916489 0.000000 3.555130 0.993585 9.043454 8.861116 8.323824 3.231810 4.666233 4.393281 1.962617 3.914748 2.522239 5.022793 6.118563 5.502876 6.867109 5.352028 4.627778 2.383280 5.489585 5.489756 6.764356 6.595694 5.315174 5.312937 6.646007 0.000000 1.1563401 0.2453990 0.2037202 -9.98889 -9.98050 -9.96716 -9.95073 -9.94122 -9.93528 -9.92769 -9.92431 -9.92421 -9.89694 -1.15804 -1.01191 -0.98917 -0.98712 -0.81017 -0.76993 -0.72809 -0.71232 -0.68363 -0.64140 -0.60442 -0.57422 -0.56002 -0.52419 -0.50936 -0.48955 -0.48831 -0.48062 -0.45367 -0.44820 -0.44098 -0.42658 -0.42132 -0.39468 -0.38772 -0.37633 -0.36092 -0.35371 -0.34428 -0.34009 -0.33128 -0.32019 -0.30279 -0.29502 -0.27205 -0.26134 -0.24697 -0.23189 -0.22856 -0.19756 -0.11713 -0.05282 -0.04824 0.00729 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0.46635 0.06176 -0.07212 -0.00488 -0.02293 -0.00719 -0.01130 0.05195 0.03513 -0.06651 -0.03796 0.00535 -0.00663 -0.00788 -0.00179 0.00106 -0.00462 -0.00138 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85931 0.94736 0.90227 1.11589 1.02581 1.30086 0.30042 0.17973 0.46044 1.13229 0.85943 0.95151 0.88894 1.11127 1.05218 1.30160 0.33746 0.23468 0.51104 1.13260 0.85895 0.98096 0.91226 1.06337 1.23820 1.04907 0.24935 0.36567 0.35018 1.13259 0.85896 0.97952 0.90951 1.36747 0.93613 1.05070 0.44165 0.19128 0.34470 1.15950 0.83061 0.90577 0.53406 1.01694 0.98468 0.98391 0.14278 0.07207 0.26170 1.17433 0.81393 0.77285 0.26911 0.84530 0.89575 0.83653 0.02638 -0.07556 0.20002 1.17429 0.81393 0.75325 0.40982 0.90375 0.92194 0.80490 -0.16936 -0.34940 0.20817 1.17426 0.81400 0.74312 0.55945 0.91038 0.94261 0.80624 0.09764 0.19573 0.28424 1.17437 0.81393 0.77526 0.30702 0.81295 0.92491 0.82234 0.00953 0.03072 0.19502 1.17433 0.81402 0.74946 0.55597 0.93292 0.92574 0.77413 0.16120 0.06776 0.23442 1.17428 0.81411 0.74474 0.52169 0.91355 0.93356 0.81016 0.03108 0.16008 0.27406 1.17441 0.81417 0.75123 0.60924 0.94326 0.67765 0.96920 0.09328 0.03831 0.17901 1.17442 0.81393 0.76319 0.52628 0.92721 0.94172 0.73608 0.01191 0.16124 0.20141 1.17419 0.81431 0.72623 0.68598 0.85875 0.93140 0.94157 0.11757 0.20689 0.23495 1.17436 0.81409 0.76052 0.50308 0.83515 0.90613 0.86150 0.02615 0.13491 0.23150 0.51746 0.21878 0.51790 0.24822 0.51642 0.24940 0.51658 0.26923 0.51649 0.26851 0.50488 0.22533 0.51130 0.27857 0.50902 0.25279 0.50901 0.25283 0.50913 0.22438 0.48098 0.15551 -6.2335 -2.1140 0.0452 6.5824 -119.1950 -69.4948 -89.2217 -8.7608 0.0283 0.3341 -26.5578 23.1424 3.4155 -8.7608 0.0283 0.3341 -164.3587 -54.9839 -24.5687 -53.4506 -27.1120 -3.3348 11.1237 3.9787 -9.7798 -6.0524 -6013.4038 -992.9443 -120.6551 -150.5505 85.8855 88.3406 -20.6858 48.0146 -22.1841 -927.8344 -828.5515 -229.2267 -22.9207 4.2489 8.3953 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 0 198.11129999999991 AuxInfo=1/0/N:14,12,10,11,13,15,8,7,9,6,5,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26OOO1O1NC3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s3s4;s1;;s6s7;s2s6;s7;s9s10;s1;s7;s12;s5s13;s8;s10;s11;s12;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667480 0.000000 8.552256 8.956342 0.000000 7.408289 8.470707 2.292717 0.000000 7.396053 8.045465 1.300088 1.297532 0.000000 1.391378 2.408242 7.326255 6.410057 6.233138 0.000000 3.783599 4.239005 4.867152 4.248599 3.839010 2.477084 0.000000 2.489247 3.694175 6.064208 5.011950 4.911242 1.408511 1.428946 0.000000 2.391194 1.393494 7.585050 7.084514 6.654519 1.432015 2.846473 2.444268 0.000000 4.238474 3.745747 5.274686 5.227340 4.513980 2.850470 1.422545 2.452906 2.453162 0.000000 3.696897 2.470125 6.673886 6.570167 5.912343 2.464322 2.450927 2.814731 1.414915 1.405169 0.000000 1.480844 4.147883 8.725033 7.232498 7.479457 2.458816 4.331859 2.902975 3.750509 5.159617 4.922242 0.000000 4.964239 5.695317 3.592161 2.794236 2.449355 3.784211 1.458576 2.474992 4.303858 2.535972 3.808859 5.187222 0.000000 2.410007 4.785791 10.245274 8.698576 8.993360 3.718238 5.820533 4.396727 4.790342 6.539038 6.105138 1.525228 6.712429 0.000000 6.250107 6.652813 2.339173 2.381321 1.452954 4.995224 2.528790 3.775018 5.270279 3.064214 4.465748 6.548541 1.366750 8.073349 0.000000 2.769245 4.577837 6.147591 4.711228 4.898169 2.172844 2.174654 1.094506 3.441772 3.437720 3.909108 2.581290 2.654603 4.097986 4.020821 0.000000 5.331703 4.628436 4.728813 5.151033 4.212074 3.944424 2.191514 3.452659 3.437098 1.094049 2.162263 6.234711 2.793769 7.629031 2.797596 4.350900 0.000000 4.562979 2.720296 7.210765 7.389229 6.601628 3.454721 3.445966 3.912372 2.172711 2.172364 1.097679 5.884687 4.703618 6.962498 5.151545 5.006777 2.488209 0.000000 2.122543 4.641595 8.335408 6.760361 7.078569 2.740581 4.202622 2.843208 4.077408 5.160415 5.103270 1.109392 4.890706 2.189864 6.239169 2.336889 6.191971 6.107099 0.000000 2.122665 4.643149 8.342074 6.767079 7.085351 2.743958 4.209024 2.848673 4.080681 5.166434 5.108010 1.109362 4.897616 2.189748 6.245954 2.341627 6.198430 6.111720 1.804428 0.000000 5.024043 6.235284 3.879431 2.384346 2.592705 4.059217 2.194204 2.651636 4.880251 3.497034 4.645076 4.924769 1.099219 6.425170 2.090860 2.357965 3.876993 5.620927 4.530446 4.537471 0.000000 3.383640 5.866525 10.598281 8.871800 9.315913 4.588734 6.456696 5.032751 5.773164 7.327617 7.032891 2.168007 7.169708 1.105040 8.535357 4.515303 8.401721 7.942122 2.536760 2.536108 6.723210 0.000000 2.659911 4.695427 10.722562 9.259255 9.493538 3.985669 6.200172 4.815873 4.884875 6.794159 6.234934 2.174754 7.176493 1.102956 8.517157 4.642458 7.880255 7.013313 3.105710 2.533681 6.964930 1.792839 0.000000 2.660504 4.695004 10.717469 9.254220 9.488521 3.983967 6.196198 4.812955 4.883023 6.790189 6.231869 2.174766 7.171946 1.102947 8.512380 4.640090 7.875781 7.010214 2.533332 3.105631 6.960330 1.792850 1.788121 0.000000 6.693912 6.664769 2.447222 3.296827 2.122282 5.353357 2.917049 4.313989 5.337329 2.922980 4.291982 7.194076 2.203277 8.704398 1.090379 4.775040 2.282283 4.767583 6.948144 6.954639 3.115557 9.263095 9.088770 9.084127 0.000000 3.654169 0.990479 9.203589 8.952043 8.399318 3.253098 4.708800 4.416344 1.975892 3.929074 2.533022 5.135009 6.157844 5.756344 6.965945 5.381850 4.637537 2.357054 5.599123 5.601023 6.821891 6.843733 5.621217 5.620475 6.823401 0.000000 1.0665451 0.2438985 0.1990128 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= 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 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= 6328 NPrTT= 32733 LenC2= 5554 LenP2D= 18468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.53D-04 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.897481689988 -742.030155916304 -0.132674226315 -742.213584085126 -0.183428168822 -742.169846637169 0.043737447957 -742.228179091196 -0.058332454027 -742.261670081274 -0.033490990078 -742.262959134678 -0.001289053404 -742.263156866283 -0.000197731604 -742.263191017124 -0.000034150841 -742.263193334499 -0.000002317375 -742.263142093552 0.000051240947 -742.263142198460 -0.000000104908 -742.263142256279 -0.000000057819 -742.263142296768 -0.000000040489 -742.263142306438 -0.000000009670 -742.263142308047 -0.000000001609 -742.263142308195 -0.000000000148 -742.263142308219 -0.000000000025 -742.263142308 18 7.398245894055e+02 -3.586575354907e+03 1.179125724419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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. -2.45246262e+00 -8.31698365e-01 1.77841540e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006503497 0.002770437 -0.000118480 -0.019923130 -0.014555130 -0.000825922 0.083691784 -0.052507831 -0.027809159 -0.004885874 0.092804877 0.030738965 -0.071219445 -0.035039468 -0.001685575 -0.003637614 -0.018177668 -0.001100983 0.010011857 0.014073799 0.001500675 0.005825327 0.002665673 0.002395857 0.002735400 0.014269891 0.000334378 0.000343285 -0.016327562 -0.002303188 0.012504521 -0.001609553 -0.000306032 -0.007223108 -0.007295488 -0.000425345 -0.017654300 0.009433867 0.004829974 -0.007266013 0.006468482 0.000076292 0.009180006 -0.011480577 -0.003749789 0.000652426 0.004497983 0.000228941 0.002219971 -0.001104023 0.001011009 -0.001478212 -0.006333345 -0.000000521 0.001518843 0.004698098 0.001450157 0.001601906 0.004745002 -0.000962123 0.004502314 -0.002940720 -0.003524327 -0.000596226 0.006303058 0.000243957 0.001756072 -0.000469809 -0.003343394 0.001571818 -0.000741483 0.003374804 0.002513887 0.002576929 -0.000174387 -0.000242001 0.003274561 0.000144215 0.092804877 0.019455468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.282954070671 -742.283050099584 -0.000096028914 -742.283046747432 0.000003352152 -742.283050942919 -0.000004195486 -742.282989231610 0.000061711308 -742.282970598829 0.000018632781 -742.282988649066 -0.000018050237 -742.282990068713 -0.000001419646 -742.282990090054 -0.000000021341 -742.282990092077 -0.000000002023 -742.282990092236 -0.000000000159 -742.282990092295 -0.000000000058 -742.282990092 12 7.389328206805e+02 -3.558201501484e+03 1.165509783300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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. (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 -18.821331 -18.808052 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-0.40722 -0.51854 -0.03023 0.21926 0.07900 -0.01677 0.41472 0.05878 -0.01713 -0.00612 -0.02348 -0.00862 -0.00677 0.03989 0.03261 -0.07324 0.03606 -0.00315 -0.00547 -0.00893 -0.00270 -0.00413 -0.00144 0.00177 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85931 0.94767 0.90980 1.10948 1.01386 1.30196 0.31618 0.18386 0.46284 1.13232 0.85940 0.95327 0.89649 1.10540 1.04286 1.30153 0.35131 0.22766 0.51441 1.13277 0.85884 0.99031 0.93788 0.98813 1.25241 1.04050 0.25107 0.39542 0.38088 1.13275 0.85886 0.98832 0.93572 1.35694 0.87084 1.06082 0.46041 0.19407 0.38348 1.15967 0.83055 0.89981 0.61016 0.98647 0.95992 0.96565 0.12143 0.05499 0.31421 1.17438 0.81396 0.77017 0.30210 0.83513 0.88798 0.83340 0.02979 -0.09610 0.20268 1.17433 0.81393 0.75269 0.43119 0.90224 0.91401 0.79848 -0.16300 -0.37793 0.21090 1.17431 0.81400 0.74426 0.57861 0.90391 0.93968 0.79235 0.10222 0.18595 0.28445 1.17442 0.81395 0.77322 0.34326 0.80556 0.91357 0.81633 0.01004 0.01377 0.19963 1.17436 0.81402 0.75004 0.56746 0.93169 0.91837 0.76634 0.15294 0.08043 0.23229 1.17432 0.81412 0.74570 0.53321 0.90598 0.92791 0.80312 0.02059 0.15116 0.27377 1.17443 0.81420 0.74856 0.61296 0.94019 0.67339 0.96483 0.10323 0.03959 0.17579 1.17443 0.81393 0.76357 0.53654 0.92516 0.96728 0.70569 0.00178 0.16624 0.21823 1.17421 0.81433 0.72518 0.69290 0.85998 0.92110 0.94035 0.12226 0.19367 0.23632 1.17436 0.81412 0.76063 0.49707 0.84975 0.90366 0.84047 0.01897 0.11043 0.23889 0.51453 0.22575 0.51560 0.25211 0.51221 0.26069 0.51436 0.27268 0.51436 0.27253 0.50618 0.21833 0.50709 0.28308 0.50797 0.25607 0.50798 0.25611 0.50971 0.22061 0.48292 0.15357 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 N C C C C C C C C C C H H H H H H H H H H H -0.237309 -0.384652 -0.228219 -0.242213 0.097131 0.246520 0.543163 -0.519727 0.136254 -0.387944 -0.349881 -0.247174 -0.272846 -0.680306 -0.208350 0.259724 0.232286 0.227095 0.212960 0.213106 0.275492 0.209829 0.235960 0.235909 0.269679 0.363513 0.00000 -2.61828465e+00 -1.02545810e+00 -5.02045011e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6550 -2.6065 -0.0128 7.1472 -123.1264 -69.0484 -89.5888 -11.5697 -0.6043 0.7555 -29.2052 24.8728 4.3324 -11.5697 -0.6043 0.7555 -171.7540 -61.2928 -23.0143 -59.1263 -31.1851 -9.1450 12.5429 4.9903 -8.0110 -3.4276 -6193.7325 -1071.4110 -109.2931 -239.0846 25.5332 47.6486 -19.8779 35.3591 -24.6273 -956.0809 -829.2255 -246.1761 -4.8136 6.5513 -1.7068 0 -742.2829901 9.5E-9 5.811E-5 -21.7133703,18.4923253,3.221045,-8.6017959,-0.4492995,0.561707 C01 [X(C10H11N1O4)] -2.6182846 -1.0254581 -0.0050205 @ -0.000084418 -0.000042464 0.000003023 -0.000090080 -0.000016300 -0.000011587 -0.000039346 0.000015006 -0.000005517 -0.000005428 0.000065086 -0.000001385 0.000191515 0.000031386 0.000013652 0.000022475 -0.000068853 -0.000004314 -0.000023913 -0.000062696 0.000002056 0.000041353 -0.000004235 0.000008953 0.000099720 0.000035832 0.000001564 0.000042306 0.000025510 -0.000014039 -0.000045077 0.000044866 -0.000001106 -0.000048179 0.000052571 -0.000002344 0.000102029 0.000115084 0.000003690 -0.000023943 -0.000041954 0.000002394 -0.000307728 -0.000189040 -0.000005716 0.000004887 -0.000007122 0.000006717 -0.000010589 -0.000016861 -0.000000278 0.000009446 -0.000008070 -0.000003931 0.000009361 0.000011489 0.000006521 0.000000832 0.000024225 0.000002203 -0.000001217 -0.000019715 -0.000013600 0.000021633 0.000014513 0.000004181 0.000018357 0.000005989 0.000004102 0.000019637 0.000005918 0.000002213 0.000078345 0.000027355 -0.000005025 0.000018022 0.000002480 0.000007574 198.11129999999991 AuxInfo=1/0/N:14,12,10,11,13,15,8,7,9,6,5,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26OOO1O1NC3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s3s4;s1;;s6s7;s2s6;s7;s9s10;s1;s7;s12;s5s13;s8;s10;s11;s12;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000275786 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:14,12,10,11,13,15,8,7,9,6,5,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26OOO1O1NC3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s3s4;s1;;s6s7;s2s6;s7;s9s10;s1;s7;s12;s5s13;s8;s10;s11;s12;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1486.inp" -scrdir="/scratch/" chk=000275786-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275786 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000314 0.000060 0.007726 0.002759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.160975e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.4758966671 172 404 172 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 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 0 198.11129999999991 AuxInfo=1/0/N:14,12,10,11,13,15,8,7,9,6,5,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26OOO1O1NC3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s3s4;s1;;s6s7;s2s6;s7;s9s10;s1;s7;s12;s5s13;s8;s10;s11;s12;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667479 0.000000 8.552257 8.956342 0.000000 7.408290 8.470707 2.292717 0.000000 7.396053 8.045465 1.300088 1.297532 0.000000 1.391378 2.408241 7.326255 6.410057 6.233138 0.000000 3.783599 4.239005 4.867153 4.248600 3.839010 2.477083 0.000000 2.489247 3.694174 6.064208 5.011950 4.911242 1.408510 1.428946 0.000000 2.391195 1.393494 7.585049 7.084514 6.654519 1.432015 2.846472 2.444267 0.000000 4.238475 3.745747 5.274687 5.227341 4.513981 2.850470 1.422546 2.452906 2.453162 0.000000 3.696897 2.470125 6.673887 6.570168 5.912343 2.464322 2.450927 2.814731 1.414915 1.405169 0.000000 1.480844 4.147882 8.725033 7.232498 7.479456 2.458815 4.331858 2.902975 3.750508 5.159617 4.922242 0.000000 4.964239 5.695317 3.592161 2.794236 2.449354 3.784212 1.458576 2.474993 4.303858 2.535972 3.808860 5.187222 0.000000 2.410007 4.785791 10.245274 8.698577 8.993360 3.718239 5.820533 4.396728 4.790342 6.539039 6.105138 1.525229 6.712429 0.000000 6.250108 6.652813 2.339173 2.381321 1.452954 4.995224 2.528791 3.775018 5.270279 3.064214 4.465748 6.548541 1.366750 8.073350 0.000000 2.769246 4.577837 6.147592 4.711228 4.898169 2.172844 2.174654 1.094506 3.441772 3.437721 3.909108 2.581290 2.654603 4.097986 4.020821 0.000000 5.331703 4.628436 4.728813 5.151033 4.212074 3.944424 2.191514 3.452660 3.437098 1.094049 2.162264 6.234711 2.793769 7.629031 2.797596 4.350901 0.000000 4.562979 2.720296 7.210766 7.389229 6.601629 3.454721 3.445967 3.912372 2.172711 2.172365 1.097680 5.884686 4.703618 6.962497 5.151546 5.006778 2.488210 0.000000 2.122543 4.641594 8.335408 6.760361 7.078569 2.740580 4.202621 2.843208 4.077408 5.160415 5.103269 1.109391 4.890706 2.189864 6.239170 2.336888 6.191971 6.107099 0.000000 2.122665 4.643149 8.342074 6.767079 7.085351 2.743958 4.209025 2.848673 4.080681 5.166435 5.108010 1.109363 4.897617 2.189748 6.245955 2.341627 6.198430 6.111721 1.804427 0.000000 5.024044 6.235284 3.879431 2.384345 2.592704 4.059217 2.194205 2.651637 4.880250 3.497034 4.645076 4.924768 1.099219 6.425171 2.090860 2.357965 3.876993 5.620927 4.530446 4.537472 0.000000 3.383640 5.866525 10.598281 8.871799 9.315913 4.588734 6.456696 5.032751 5.773163 7.327617 7.032890 2.168007 7.169708 1.105040 8.535358 4.515302 8.401721 7.942121 2.536760 2.536107 6.723210 0.000000 2.659910 4.695427 10.722562 9.259255 9.493537 3.985669 6.200171 4.815873 4.884875 6.794159 6.234933 2.174754 7.176493 1.102955 8.517157 4.642457 7.880256 7.013313 3.105710 2.533680 6.964930 1.792839 0.000000 2.660504 4.695004 10.717469 9.254221 9.488522 3.983968 6.196198 4.812955 4.883023 6.790190 6.231869 2.174766 7.171946 1.102947 8.512380 4.640090 7.875782 7.010214 2.533332 3.105631 6.960330 1.792850 1.788121 0.000000 6.693913 6.664769 2.447222 3.296827 2.122282 5.353356 2.917049 4.313989 5.337329 2.922980 4.291983 7.194075 2.203277 8.704398 1.090378 4.775041 2.282283 4.767584 6.948144 6.954639 3.115557 9.263095 9.088770 9.084128 0.000000 3.654169 0.990479 9.203589 8.952043 8.399318 3.253098 4.708800 4.416344 1.975893 3.929074 2.533022 5.135008 6.157844 5.756344 6.965945 5.381850 4.637538 2.357054 5.599123 5.601023 6.821891 6.843733 5.621217 5.620476 6.823402 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:14,12,10,11,13,15,8,7,9,6,5,2,3,4,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26OOO1O1NC3C3C3C3C3C3CC3CC3HHHHHHHHHHH/rB:;;;s3s4;s1;;s6s7;s2s6;s7;s9s10;s1;s7;s12;s5s13;s8;s10;s11;s12;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0665452 0.2438985 0.1990128 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= 6328 NPrTT= 32733 LenC2= 5554 LenP2D= 18468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.53D-04 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.912743983533 -742.043113593025 -0.130369609492 -742.232882845683 -0.189769252657 -741.661816825883 0.571066019800 -742.231565213442 -0.569748387559 -742.253700086109 -0.022134872667 -742.278626535123 -0.024926449014 -742.282635744536 -0.004009209413 -742.282987457254 -0.000351712718 -742.283013805338 -0.000026348084 -742.283014927550 -0.000001122212 -742.282981465284 0.000033462266 -742.282981493739 -0.000000028455 -742.282981620436 -0.000000126697 -742.282981620554 -0.000000000118 -742.282981680260 -0.000000059706 -742.282981683356 -0.000000003097 -742.282981683459 -0.000000000102 -742.282981683481 -0.000000000023 -742.282981683482 0.000000000000 -742.282981683 20 7.389328516415e+02 -3.558201547406e+03 1.165509817414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 1.61D+03 3.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 5.36D+02 4.87D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 2.01D+00 1.49D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 1.69D-03 4.49D-03. 61 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 3.69D-07 8.52D-05. 15 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 4.20D-11 6.90D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 4.45D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.064 19.674 155.663 -0.026 0.047 60.864 686.495 69.603 350.830 -0.113 0.127 91.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035.700S 2018-03-20T01:33:19.000+01:00 -18.82133 -18.80805 -18.78312 -18.78228 -14.19461 -9.99920 -9.98994 -9.97115 -9.95988 -9.94784 -9.94610 -9.93860 -9.93491 -9.93391 -9.90300 -1.08928 -1.00577 -0.98290 -0.93366 -0.81027 -0.77013 -0.72736 -0.71469 -0.68724 -0.64464 -0.60461 -0.57634 -0.56284 -0.52587 -0.51383 -0.49222 -0.47729 -0.45433 -0.45147 -0.44483 -0.44207 -0.42444 -0.41989 -0.39423 -0.38982 -0.37920 -0.36198 -0.35746 -0.34482 -0.34360 -0.33743 -0.32590 -0.30279 -0.29743 -0.27380 -0.25093 -0.24164 -0.23541 -0.22224 -0.20383 -0.13252 -0.06555 -0.05720 0.00177 0.00474 0.03767 0.06329 0.07439 0.07848 0.08250 0.08929 0.09990 0.12358 0.12841 0.14532 0.14802 0.15097 0.15331 0.16322 0.17339 0.18152 0.18755 0.20541 0.21959 0.22494 0.23327 0.23613 0.25693 0.25867 0.26118 0.27511 0.28234 0.28403 0.29553 0.29711 0.30582 0.31410 0.33199 0.33972 0.34772 0.34973 0.36287 0.36416 0.37536 0.38857 0.40061 0.40685 0.41212 0.43058 0.44555 0.44793 0.47075 0.48303 0.48674 0.52312 0.52341 0.54035 0.55291 0.56402 0.58556 0.59299 0.62447 0.62921 0.66437 0.66898 0.68697 0.69313 0.71172 0.72850 0.74277 0.77841 0.78515 0.81863 0.83008 0.83639 0.86576 0.87202 0.88893 0.91826 0.93926 0.95459 0.96096 1.01749 1.04711 1.05362 1.05982 1.06849 1.06932 1.10693 1.12122 1.15062 1.23845 1.25940 1.27383 1.28908 1.34941 1.37546 1.43057 1.55024 1.70492 1.73122 1.79068 22.23306 22.45994 22.48739 22.53128 22.56214 22.61441 22.62546 22.68794 22.69828 22.75984 31.31365 41.46229 41.49187 41.54745 41.55889 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 N C C C C C C C C C C H H H H H H H H H H H -0.237327 -0.384659 -0.228218 -0.242214 0.097130 0.246592 0.543168 -0.519805 0.136260 -0.387953 -0.349882 -0.247153 -0.272850 -0.680311 -0.208344 0.259735 0.232289 0.227100 0.212958 0.213093 0.275498 0.209829 0.235960 0.235908 0.269681 0.363515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.237327 -0.021144 -0.228218 -0.242214 0.097130 0.246592 0.543168 -0.260071 0.136260 -0.155664 -0.122782 0.178898 0.002648 0.001387 0.061337 0.00000 2.63682515e+00 9.76773214e-01 1.46564819e-03 2.86064174e+02 1.96737346e+01 1.55663369e+02 -2.62399992e-02 4.67515159e-02 6.08637183e+01 -9.8811 -2.1928 -0.0006 -0.0004 0.0005 3.3146 35.6214 65.7916 67.4137 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 35.5876 65.7897 67.3844 68.9844 111.4163 136.8405 148.9591 172.3113 231.9659 237.8935 261.4471 276.0679 311.2605 349.6752 372.2573 398.3931 457.1039 484.9802 528.0052 555.1432 587.1066 596.1613 669.3369 675.7323 740.4694 760.7128 788.2292 799.4803 824.3968 841.8424 868.5829 873.1187 922.5402 941.6104 972.8164 1002.7058 1029.6827 1083.8788 1116.7529 1133.5252 1166.8448 1187.5042 1205.1621 1220.5959 1261.5973 1262.7268 1279.0498 1304.4589 1315.0666 1366.2487 1374.6715 1399.2426 1402.6658 1426.5468 1460.0810 1475.7466 1487.2435 1518.4774 1589.2028 1604.3534 1631.1882 2956.9922 2999.9548 3017.8449 3097.5373 3110.2225 3115.0847 3120.5378 3155.7724 3163.6411 3202.4253 3568.1946 6.8367 6.2024 3.9797 5.6739 1.7402 4.4783 4.4502 3.8597 9.3367 1.2110 4.9468 3.9369 4.8668 4.8146 3.6546 1.1365 3.1475 5.2302 7.1230 4.1761 7.2170 3.5500 9.5379 6.1242 3.0223 5.3887 5.8696 1.4938 1.1520 1.6709 3.4827 1.5593 1.3728 5.3797 3.3076 1.2561 2.5928 2.1327 2.1956 1.4321 1.1921 1.8592 3.6420 2.0081 1.1458 1.9555 1.9250 2.5119 1.6367 1.4127 4.1002 1.5866 2.3232 6.1221 1.0394 1.0714 1.0815 3.0766 6.0461 6.0607 5.7819 1.0552 1.0363 1.1078 1.0989 1.1015 1.0889 1.0894 1.0909 1.0950 1.0948 1.0661 0.0051 0.0158 0.0106 0.0159 0.0127 0.0494 0.0582 0.0675 0.2960 0.0404 0.1992 0.1768 0.2778 0.3468 0.2984 0.1063 0.3875 0.7248 1.1700 0.7583 1.4657 0.7434 2.5176 1.6476 0.9764 1.8373 2.1486 0.5625 0.4613 0.6977 1.5481 0.7003 0.6884 2.8103 1.8443 0.7441 1.6197 1.4762 1.6133 1.0842 0.9563 1.5447 3.1166 1.7627 1.0745 1.8371 1.8555 2.5184 1.6677 1.5537 4.5651 1.8302 2.6930 7.3404 1.3055 1.3748 1.4094 4.1796 8.9966 9.1913 9.0642 5.4363 5.4950 5.9445 6.2124 6.2778 6.2258 6.2501 6.4011 6.4569 6.6153 7.9971 0.0478 1.7260 3.6718 3.1227 3.8688 2.4140 3.1943 0.0014 0.1922 1.6235 1.5709 0.9700 2.8771 8.8146 0.0095 140.6116 0.1608 1.6145 17.7481 6.0203 14.6870 15.2414 1.4382 1.9927 0.1553 9.2291 12.6787 36.2534 26.4541 33.6973 13.1882 4.6115 0.3824 32.2789 32.1236 48.9779 65.7205 283.4493 17.6444 5.1648 17.6845 44.7079 812.4397 277.3214 0.1239 42.8857 117.9858 63.8551 34.8882 0.8131 160.3306 11.1279 60.7068 28.1760 12.4552 19.3002 16.7067 126.9773 92.8246 214.3786 146.5679 28.1578 22.6920 33.4612 22.5248 30.9108 0.0226 16.4035 9.0587 3.3774 8.9913 94.8732 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.42 0.00 0.00 -0.34 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 0.23 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.01 -0.10 0.04 -0.01 0.10 -0.04 -0.01 0.00 0.00 -0.35 0.00 0.00 0.27 0.11 -0.03 0.28 -0.11 0.03 0.28 0.00 0.00 0.36 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.30 0.00 0.00 0.03 0.00 0.00 0.33 0.00 0.00 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