Gaussian 09 GINC-KIMIK2075 CBGUSER 000233111 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,15,6,9,10,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:25O1O1ONNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s11;s12;s3s13s14;s6;s7;s7;s4;s5;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3235.inp" -scrdir="/scratch/" chk=000233111.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 000233111 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 9 10 15 25 6 10 19 9 10 20 7 9 16 8 17 18 11 12 13 21 14 22 15 23 15 24 1.2021 1.2052 1.3728 0.9891 1.4915 1.4155 1.016 1.4191 1.4434 1.0163 1.5351 1.5516 1.1226 1.5021 1.1145 1.1106 1.4028 1.407 1.396 1.0907 1.3911 1.0907 1.4023 1.0855 1.4064 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 15 6 6 10 9 9 10 4 4 4 7 7 9 6 6 6 8 8 17 7 7 11 1 1 5 2 2 4 8 8 13 8 8 14 11 11 15 12 12 15 3 3 13 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 10 19 19 10 20 20 7 9 16 9 16 16 8 17 18 17 18 18 11 12 12 5 6 6 4 5 5 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 112.2497 111.3731 119.2106 121.566 112.2784 124.8454 122.8069 113.9131 103.0862 108.5099 110.6668 110.6522 109.7207 111.3531 108.9387 110.5922 110.351 110.8383 104.5429 120.1204 120.112 119.7676 125.0095 128.9016 106.0887 127.9772 125.5853 106.3756 120.6883 120.0078 119.3038 120.6812 120.0234 119.2938 118.3369 120.549 121.114 118.383 121.9552 119.6615 122.7459 115.1117 122.1424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 25 25 10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 9 9 9 16 16 16 4 4 7 7 16 16 6 6 17 17 18 18 7 7 12 12 7 7 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 24 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 7 9 16 7 9 16 2 5 2 5 1 6 1 6 2 4 2 4 8 17 18 8 17 18 8 17 18 1 5 1 5 1 5 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 3 14 3 14 3 13 3 13 -0.1553 179.8232 -110.8952 9.0677 125.3729 38.7437 158.7066 -84.9881 174.1236 -8.6369 25.3072 -157.4533 -179.0691 1.0981 -2.0344 178.1328 -178.1374 4.5382 4.758 -172.5664 -66.4151 171.6523 57.2893 177.9924 56.0597 -58.3033 56.1499 -65.7828 179.8543 174.2516 -5.9244 -63.5764 116.2476 58.8116 -121.3643 -78.6005 101.3512 42.5101 -137.5382 157.835 -22.2133 179.6476 -0.491 -0.3043 179.5572 -179.6536 0.8103 0.2982 -179.2379 0.1221 179.9832 -179.7404 0.1207 -0.11 -179.9054 179.4295 -0.3659 -179.9533 0.0697 0.1864 -179.7906 179.9458 -0.0756 -0.2539 179.7246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5531 LenP2D= 18952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.97D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00285 0.00388 0.00546 0.01232 0.01279 0.01507 0.02027 0.02037 0.02046 0.02071 0.02078 0.02101 0.02108 0.02113 0.02137 0.02528 0.04242 0.04479 0.04706 0.05393 0.05553 0.06917 0.09285 0.12763 0.14087 0.15746 0.15959 0.15998 0.16000 0.16035 0.16101 0.16443 0.20234 0.22037 0.22609 0.23088 0.23785 0.24898 0.24941 0.25061 0.25228 0.26351 0.27596 0.29317 0.31465 0.31702 0.32134 0.32554 0.33461 0.34724 0.34798 0.35038 0.35584 0.37323 0.40134 0.41116 0.41436 0.41771 0.44934 0.45049 0.45092 0.45330 0.46643 0.49058 0.50008 0.52926 0.85118 1.02902 RFO step: Lambda=-1.04729683D-07. 1 2 3 0.00227351 0.00000221 0.00000000 0.00000155 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.36900 2.36674 2.65475 1.86956 2.77817 2.62366 1.92444 2.64044 2.71606 1.92790 2.94426 2.92811 2.09415 2.87330 2.08943 2.08896 2.67971 2.68501 2.66708 2.07315 2.66354 2.07284 2.67684 2.07466 2.67181 2.06716 1.93915 1.98546 2.16723 2.13033 1.97800 2.17838 2.12677 1.99681 1.78288 1.93968 1.95350 1.89561 1.89163 1.95193 1.86236 1.89064 1.94477 1.93458 1.87612 2.10899 2.11261 2.06107 2.22581 2.21071 1.84655 2.25438 2.19693 1.83186 2.11693 2.08733 2.07886 2.11904 2.08542 2.07860 2.08573 2.09595 2.10148 2.08507 2.12223 2.07586 2.14670 2.03795 2.09852 -0.00452 3.13073 -2.10692 0.00744 2.02172 1.01566 3.13003 -1.13888 3.13198 -0.00696 0.00895 -3.13000 3.12727 0.00105 -0.00566 -3.13188 -3.13561 0.00345 -0.00239 3.13667 -1.14679 3.00563 0.99032 3.11905 0.98828 -1.02703 1.03128 -1.09950 -3.11481 -3.13121 -0.00482 -0.98718 2.13921 1.10294 -2.05386 -1.45827 1.64832 0.62453 -2.55206 2.71310 -0.46349 3.10559 -0.04923 -0.00202 3.12635 -3.10421 0.05449 0.00332 -3.12116 -0.00182 3.13261 -3.13025 0.00418 -0.00075 -3.13364 3.12380 -0.00910 3.13951 0.00446 0.00510 -3.12995 -3.13864 -0.00320 -0.00551 3.12993 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00007 -0.00004 -0.00006 0.00004 -0.00003 0.00009 -0.00002 0.00002 -0.00006 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00007 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00012 -0.00003 0.00002 -0.00007 -0.00016 -0.00014 -0.00013 -0.00011 -0.00005 0.00021 -0.00005 0.00006 -0.00010 -0.00002 -0.00001 -0.00008 0.00001 -0.00004 -0.00003 -0.00007 -0.00002 -0.00007 -0.00009 -0.00005 -0.00003 -0.00007 -0.00006 0.00005 -0.00003 -0.00012 -0.00003 0.00015 0.00014 -0.00003 0.00010 -0.00012 -0.00013 0.00004 -0.00023 -0.00015 0.00016 -0.00001 0.00021 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00006 0.00007 -0.00008 -0.00006 0.00013 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00007 -0.00001 0.00008 -0.00007 -0.00002 0.00009 -0.00003 -0.00009 0.00011 -0.00019 -0.00014 0.00051 0.00042 0.00049 -0.00113 -0.00122 -0.00115 0.00005 -0.00053 0.00165 0.00107 -0.00033 -0.00018 -0.00030 -0.00016 -0.00012 0.00044 -0.00014 0.00041 0.00009 0.00034 0.00032 0.00012 0.00037 0.00035 0.00023 0.00048 0.00046 0.00002 -0.00013 0.00010 -0.00004 -0.00010 -0.00025 -0.00231 -0.00244 -0.00266 -0.00279 -0.00251 -0.00264 -0.00017 -0.00006 -0.00005 0.00007 0.00017 0.00028 0.00004 0.00015 0.00002 0.00004 -0.00010 -0.00008 -0.00002 0.00002 -0.00013 -0.00009 0.00006 0.00001 0.00004 -0.00001 -0.00006 -0.00001 -0.00010 -0.00005 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00006 0.00000 0.00015 0.00000 0.00015 -0.00002 0.00000 -0.00006 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00019 -0.00001 0.00002 0.00000 -0.00002 0.00016 -0.00013 0.00011 0.00003 -0.00004 -0.00002 -0.00020 0.00014 -0.00010 -0.00014 -0.00004 0.00018 0.00011 -0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00001 0.00008 -0.00007 -0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00011 0.00014 0.00020 0.00036 0.00064 0.00070 0.00086 -0.00011 -0.00006 -0.00060 -0.00055 0.00042 0.00025 0.00025 0.00007 -0.00008 -0.00012 0.00009 0.00005 0.00071 0.00064 0.00075 0.00061 0.00054 0.00065 0.00057 0.00050 0.00061 -0.00043 -0.00026 -0.00029 -0.00011 -0.00046 -0.00028 -0.00119 -0.00121 -0.00132 -0.00134 -0.00114 -0.00116 -0.00012 -0.00008 -0.00010 -0.00005 0.00009 0.00023 0.00007 0.00021 0.00002 -0.00001 -0.00002 -0.00005 0.00002 0.00004 -0.00011 -0.00010 -0.00002 0.00007 0.00001 0.00011 -0.00001 -0.00010 -0.00003 -0.00011 0.00004 0.00007 0.00000 0.00004 -0.00005 -0.00016 -0.00007 -0.00012 0.00004 -0.00006 0.00036 -0.00007 0.00006 -0.00017 -0.00001 -0.00002 -0.00010 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00011 -0.00010 -0.00005 -0.00006 0.00012 -0.00007 0.00007 -0.00003 -0.00014 0.00013 0.00001 0.00025 0.00000 0.00006 -0.00014 -0.00033 0.00019 -0.00033 -0.00029 0.00012 0.00017 0.00032 0.00000 0.00002 -0.00006 0.00003 0.00005 -0.00014 0.00008 0.00000 -0.00012 0.00012 0.00002 -0.00007 0.00005 -0.00002 0.00004 -0.00003 -0.00009 0.00002 0.00007 -0.00007 -0.00004 0.00011 -0.00006 -0.00007 0.00013 -0.00021 -0.00025 0.00065 0.00061 0.00085 -0.00049 -0.00053 -0.00029 -0.00006 -0.00059 0.00105 0.00052 0.00009 0.00006 -0.00006 -0.00009 -0.00020 0.00031 -0.00005 0.00046 0.00080 0.00098 0.00107 0.00073 0.00091 0.00100 0.00080 0.00098 0.00107 -0.00042 -0.00038 -0.00019 -0.00015 -0.00056 -0.00053 -0.00350 -0.00365 -0.00398 -0.00413 -0.00365 -0.00380 -0.00029 -0.00013 -0.00014 0.00002 0.00026 0.00051 0.00012 0.00036 0.00004 0.00003 -0.00011 -0.00013 0.00001 0.00006 -0.00024 -0.00018 0.00004 0.00008 0.00006 0.00010 -0.00007 -0.00011 -0.00012 -0.00016 2.36905 2.36682 2.65474 1.86960 2.77813 2.62351 1.92437 2.64031 2.71610 1.92784 2.94462 2.92803 2.09421 2.87313 2.08942 2.08894 2.67961 2.68499 2.66706 2.07310 2.66349 2.07282 2.67673 2.07456 2.67177 2.06710 1.93927 1.98539 2.16731 2.13031 1.97785 2.17851 2.12679 1.99706 1.78288 1.93974 1.95336 1.89528 1.89181 1.95160 1.86207 1.89075 1.94494 1.93490 1.87612 2.10901 2.11255 2.06111 2.22586 2.21058 1.84664 2.25439 2.19681 1.83198 2.11694 2.08726 2.07891 2.11902 2.08546 2.07858 2.08565 2.09597 2.10155 2.08500 2.12219 2.07597 2.14664 2.03788 2.09865 -0.00473 3.13049 -2.10627 0.00806 2.02257 1.01518 3.12950 -1.13917 3.13192 -0.00755 0.01000 -3.12948 3.12736 0.00112 -0.00572 -3.13196 -3.13581 0.00376 -0.00244 3.13713 -1.14599 3.00660 0.99138 3.11978 0.98919 -1.02603 1.03208 -1.09852 -3.11374 -3.13162 -0.00520 -0.98736 2.13906 1.10237 -2.05439 -1.46178 1.64467 0.62055 -2.55619 2.70945 -0.46729 3.10530 -0.04936 -0.00216 3.12637 -3.10395 0.05500 0.00343 -3.12080 -0.00177 3.13264 -3.13036 0.00405 -0.00074 -3.13358 3.12356 -0.00928 3.13955 0.00454 0.00516 -3.12985 -3.13871 -0.00331 -0.00563 3.12977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000021 0.007213 0.002274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605289e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 9 10 15 25 6 10 19 9 10 20 7 9 16 8 17 18 11 12 13 21 14 22 15 23 15 24 1.2536 1.2524 1.4048 0.9893 1.4701 1.3884 1.0184 1.3973 1.4373 1.0202 1.558 1.5495 1.1082 1.5205 1.1057 1.1054 1.418 1.4208 1.4114 1.0971 1.4095 1.0969 1.4165 1.0979 1.4139 1.0939 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 15 6 6 10 9 9 10 4 4 4 7 7 9 6 6 6 8 8 17 7 7 11 1 1 5 2 2 4 8 8 13 8 8 14 11 11 15 12 12 15 3 3 13 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 10 19 19 10 20 20 7 9 16 9 16 16 8 17 18 17 18 18 11 12 12 5 6 6 4 5 5 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 111.1049 113.7583 124.1733 122.0591 113.3308 124.8122 121.8551 114.4086 102.1514 111.1355 111.9272 108.6103 108.3822 111.8374 106.7056 108.3255 111.4271 110.843 107.4938 120.8363 121.0435 118.0909 127.5293 126.6645 105.7998 129.1667 125.8751 104.9581 121.2909 119.5951 119.1098 121.4118 119.4858 119.0952 119.5038 120.0889 120.406 119.4658 121.5947 118.9377 122.9966 116.7661 120.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 25 25 10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 9 9 9 16 16 16 4 4 7 7 16 16 6 6 17 17 18 18 7 7 12 12 7 7 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 7 9 16 7 9 16 2 5 2 5 1 6 1 6 2 4 2 4 8 17 18 8 17 18 8 17 18 1 5 1 5 1 5 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 3 14 3 14 3 13 3 -0.2591 179.3779 -120.7176 0.4264 115.8359 58.1932 179.3373 -65.2533 179.4493 -0.399 0.5125 -179.3357 179.1792 0.0604 -0.3244 -179.4433 -179.6572 0.1976 -0.137 179.7179 -65.706 172.2096 56.7409 178.7084 56.6241 -58.8447 59.0877 -62.9966 -178.4654 -179.4049 -0.2761 -56.561 122.5678 63.1935 -117.6776 -83.5529 94.4418 35.7831 -146.2221 155.4493 -26.5559 177.9369 -2.8208 -0.1157 179.1266 -177.8583 3.1223 0.1901 -178.8294 -0.1041 179.4856 -179.3499 0.2397 -0.0427 -179.5446 178.9805 -0.5214 179.8804 0.2556 0.2921 -179.3327 -179.8309 -0.1833 -0.3157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:11,12,13,14,7,8,15,6,9,10,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:25O1O1ONNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s11;s12;s3s13s14;s6;s7;s7;s4;s5;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626638 0.000000 8.599077 8.323720 0.000000 3.561096 2.357021 6.417220 0.000000 2.327263 2.358029 8.505671 2.288904 0.000000 2.488930 3.570727 6.371223 1.491485 2.375206 0.000000 3.139202 4.521859 5.650277 2.537152 3.440591 1.535081 0.000000 4.540627 5.230499 4.148491 3.083420 4.664119 2.508356 1.502073 0.000000 1.202059 3.529104 7.887407 2.383232 1.419110 1.551565 2.538710 3.877979 0.000000 3.526616 1.205165 7.737178 1.415506 1.443389 2.401458 3.455589 4.307369 2.377039 0.000000 5.101445 6.291952 3.682742 3.986648 5.589629 3.236640 2.517741 1.402841 4.614507 5.317541 0.000000 5.602118 5.258729 3.620737 3.472465 5.256136 3.444741 2.521211 1.407016 4.786949 4.591917 2.430554 0.000000 6.482990 7.216134 2.435938 4.977730 6.818536 4.488773 3.805301 2.432230 5.940969 6.361290 1.395998 2.813957 0.000000 6.884140 6.321230 2.345493 4.568010 6.540618 4.638977 3.803667 2.431519 6.073243 5.757607 2.813409 1.391093 2.458226 0.000000 7.238057 7.206953 1.372834 5.197548 7.205973 5.042164 4.279778 2.777715 6.541047 6.526945 2.402842 2.402721 1.402305 1.406385 0.000000 2.859795 4.298950 6.221136 2.132546 3.142457 1.122568 2.198222 2.750188 2.200673 3.175295 2.971333 3.864313 4.165381 4.846943 4.945661 0.000000 2.887174 5.400782 6.141537 3.474425 3.916991 2.170086 1.114550 2.159369 2.735884 4.271658 2.724330 3.344694 4.078541 4.517544 4.784782 2.561821 0.000000 3.403376 4.294567 6.120610 2.794674 3.365761 2.188449 1.110647 2.162561 2.778421 3.367928 3.413010 2.644901 4.574425 4.023074 4.789645 3.123869 1.759951 0.000000 4.475917 2.719438 5.662819 1.015962 3.228626 2.176165 2.761192 2.824614 3.322142 2.131073 3.770301 2.850510 4.537464 3.795567 4.523598 2.692097 3.827126 2.967648 0.000000 2.693813 2.699333 9.512115 3.256007 1.016285 3.362642 4.362456 5.645263 2.166742 2.169276 6.576688 6.211951 7.824287 7.512508 8.212114 4.071863 4.732728 4.182681 4.165609 0.000000 4.687721 6.610580 4.578554 4.268903 5.568987 3.231863 2.725283 2.165165 4.414779 5.535205 1.090675 3.420038 2.151465 3.904072 3.392949 2.721158 2.573041 3.757593 4.289887 6.509844 0.000000 5.612261 4.743604 4.490626 3.379361 4.958838 3.594858 2.729577 2.169147 4.730145 4.227210 3.419524 1.090745 3.904664 2.147017 3.393394 4.274371 3.646857 2.414983 2.755538 5.838774 4.322169 0.000000 7.101567 8.109987 2.715161 5.827141 7.619800 5.255322 4.676946 3.417565 6.660303 7.226507 2.160414 3.899398 1.085454 3.441920 2.172044 4.749827 4.795787 5.527647 5.445758 8.616845 2.481581 4.990100 0.000000 7.758552 6.686049 2.545107 5.220991 7.199677 5.498565 4.692693 3.429668 6.887852 6.292467 3.901615 2.173245 3.434120 1.088560 2.162898 5.792762 5.461869 4.732812 4.348860 8.136010 4.992267 2.501068 4.327761 0.000000 8.954833 8.985121 0.989132 6.968115 9.034735 6.804955 6.136389 4.651103 8.318235 8.336161 3.900903 4.368161 2.519755 3.207299 1.972659 6.507333 6.512775 6.726282 6.283114 10.049411 4.627084 5.318813 2.375943 3.524311 0.000000 1.3550642 0.2918739 0.2547965 -10.04457 -10.03014 -9.97990 -9.97244 -9.92440 -9.92301 -9.92143 -9.92104 -9.91932 -9.91425 -1.01266 -0.99792 -0.99444 -0.90290 -0.83111 -0.80102 -0.73588 -0.70174 -0.68188 -0.62204 -0.59454 -0.58407 -0.56542 -0.54769 -0.51365 -0.47963 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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 -18.80466 -18.76956 -18.75463 -14.04852 -14.03496 -10.04457 -10.03014 -9.97990 -9.97244 -9.92440 -9.92301 -9.92143 -9.92104 -9.91932 -9.91425 -1.01266 -0.99792 -0.99444 -0.90290 -0.83111 -0.80102 -0.73588 -0.70174 -0.68188 -0.62204 -0.59454 -0.58407 -0.56542 -0.54769 -0.51365 -0.47963 -0.47175 -0.46041 -0.43800 -0.42751 -0.42209 -0.40679 -0.39886 -0.38966 -0.38437 -0.37683 -0.37365 -0.36940 -0.35188 -0.33249 -0.32662 -0.30851 -0.30438 -0.25757 -0.25401 -0.24830 -0.23539 -0.22470 -0.20607 -0.05846 -0.05438 -0.03589 0.00305 0.02123 0.04936 0.06899 0.07864 0.08284 0.09144 0.09397 0.11022 0.12356 0.13089 0.13835 0.14554 0.15221 0.16403 0.16702 0.18476 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0.81403 0.77933 0.29372 0.77742 0.92490 0.84440 0.00477 -0.02468 0.11151 0.50517 0.21799 0.50512 0.24827 0.50972 0.25998 0.49017 0.17432 0.48437 0.16846 0.51823 0.23899 0.51846 0.22813 0.51778 0.25108 0.51279 0.22543 0.48348 0.15958 -3.6909 -1.8007 0.4544 4.1318 -84.3012 -99.2263 -85.7466 4.5310 -8.6440 -7.4606 5.4568 -9.4682 4.0114 4.5310 -8.6440 -7.4606 -39.7909 -6.8454 -1.2327 -57.0865 -46.6943 33.3566 -4.2851 -2.1504 -2.1210 -0.8708 -3523.2168 -921.8592 -266.4771 213.9615 -238.3550 33.2899 -62.7134 -10.0444 -28.9082 -1046.5043 -691.7146 -177.4063 -91.8805 5.2652 15.6570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:11,12,13,14,7,8,15,6,9,10,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:25O1O1ONNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s11;s12;s3s13s14;s6;s7;s7;s4;s5;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723368 0.000000 8.717336 8.454693 0.000000 3.572989 2.385921 6.511277 0.000000 2.378651 2.396688 8.605326 2.241316 0.000000 2.508443 3.612289 6.483294 1.470147 2.352067 0.000000 3.129226 4.684613 5.768808 2.545955 3.506771 1.558034 0.000000 4.560942 5.375257 4.249031 3.112654 4.723143 2.549847 1.520482 0.000000 1.253622 3.564192 8.006831 2.349733 1.397259 1.549487 2.575152 3.926393 0.000000 3.578783 1.252427 7.838040 1.388383 1.437278 2.394493 3.551939 4.391314 2.368288 0.000000 5.174666 6.447173 3.750556 4.084671 5.681216 3.342155 2.555990 1.418039 4.717816 5.425474 0.000000 5.619201 5.369938 3.696555 3.438400 5.292120 3.445384 2.561020 1.420845 4.809865 4.641322 2.434558 0.000000 6.566241 7.346642 2.479421 5.068990 6.899397 4.586621 3.859231 2.466111 6.041092 6.451917 1.411356 2.820509 0.000000 6.923579 6.412628 2.400326 4.558822 6.578627 4.661982 3.862239 2.468391 6.112569 5.801140 2.823574 1.409483 2.454096 0.000000 7.325996 7.326077 1.404833 5.262267 7.283476 5.126834 4.365534 2.845550 6.634096 6.608488 2.442869 2.438482 1.416521 1.413862 0.000000 2.858796 4.280822 6.334710 2.136417 3.069636 1.108178 2.181177 2.776483 2.170706 3.119031 3.084697 3.850144 4.275703 4.860382 5.030906 0.000000 2.830978 5.528397 6.280109 3.448233 3.953244 2.154154 1.105678 2.182363 2.745412 4.328939 2.745512 3.418261 4.131693 4.609588 4.889878 2.487019 0.000000 3.362138 4.501033 6.246328 2.769169 3.447407 2.175425 1.105430 2.174838 2.788889 3.489916 3.436746 2.702475 4.619582 4.097998 4.878024 3.084112 1.783066 0.000000 4.537817 2.722088 5.802923 1.018371 3.218590 2.209142 2.945739 3.005640 3.341513 2.113210 3.931252 2.997944 4.669888 3.909095 4.654554 2.647882 3.957618 3.192621 0.000000 2.747814 2.713716 9.613955 3.212880 1.020201 3.345086 4.424307 5.703933 2.149587 2.157391 6.671521 6.248370 7.909462 7.551482 8.292072 4.011739 4.771907 4.255620 4.150356 0.000000 4.793169 6.799860 4.641686 4.418259 5.698152 3.386116 2.762242 2.179674 4.562597 5.680293 1.097062 3.432692 2.168400 3.920546 3.432993 2.903305 2.559149 3.772917 4.465731 6.643735 0.000000 5.613530 4.851392 4.565367 3.294081 4.984289 3.565160 2.767469 2.180876 4.729514 4.264374 3.431320 1.096898 3.917271 2.166427 3.428446 4.230982 3.731328 2.483590 2.901039 5.862921 4.343831 0.000000 7.202561 8.252630 2.747001 5.951507 7.716019 5.376529 4.734668 3.457382 6.781264 7.333169 2.179648 3.918335 1.097863 3.450561 2.187699 4.892511 4.840310 5.574605 5.580046 8.718906 2.495483 5.015055 0.000000 7.786717 6.747263 2.592889 5.180868 7.217631 5.501629 4.750018 3.466050 6.907669 6.310645 3.917277 2.190612 3.437144 1.093891 2.166169 5.788074 5.562762 4.811490 4.433908 8.153126 5.014158 2.516117 4.343488 0.000000 9.058769 9.107104 0.989331 7.067237 9.121591 6.910818 6.228629 4.726470 8.428025 8.427967 3.945290 4.421938 2.546329 3.244228 1.988273 6.621343 6.615309 6.821888 6.407271 10.139626 4.664658 5.375130 2.391642 3.565859 0.000000 1.3153055 0.2848243 0.2475686 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5515 LenP2D= 18830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.038686007952 -720.887088027139 0.151597980813 -721.271443528449 -0.384355501309 -721.346180231070 -0.074736702622 -721.364834753408 -0.018654522338 -721.370245861457 -0.005411108048 -721.370630930905 -0.000385069449 -721.370648110028 -0.000017179123 -721.370652568054 -0.000004458026 -721.370488783154 0.000163784900 -721.370488856485 -0.000000073331 -721.370489060010 -0.000000203525 -721.370489148783 -0.000000088772 -721.370489165866 -0.000000017083 -721.370489167232 -0.000000001366 -721.370489167316 -0.000000000084 -721.370489167361 -0.000000000045 -721.370489167359 0.000000000002 -721.370489167 18 7.186241708997e+02 -3.552054947258e+03 1.178650336439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45211716e+00 -7.08464903e-01 1.78781864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016612818 -0.072972657 -0.019408631 0.026113010 0.065499349 0.004053932 -0.025010572 0.006089567 0.007254840 0.013645201 -0.016215649 -0.015506850 -0.023754838 -0.000442008 0.005245954 0.007104717 0.003241524 0.014723821 0.000470466 -0.010461450 -0.013494943 0.006691293 -0.001862098 -0.006623642 -0.006860310 0.073041944 0.021523209 -0.026626937 -0.059181545 0.001090163 0.002143794 -0.005294337 0.002837507 0.004857340 0.003540368 -0.002255036 0.000759178 -0.000111611 0.000094554 -0.003208497 0.001945769 0.000693914 0.002012021 0.004321116 -0.002552633 0.003223642 0.001155010 -0.010286179 0.001816639 0.002941963 0.004887676 0.001376031 0.001509294 0.004568103 -0.001138208 0.006181675 0.003382544 0.002855327 0.000666889 -0.001298925 0.001952265 -0.003735780 0.000343848 0.002752612 0.001584914 -0.002878989 -0.005289838 -0.004348669 0.004077202 -0.002414259 0.002331518 -0.000192452 -0.000082895 0.000574906 -0.000278986 0.073041944 0.017948149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.384172111335 -721.384298246475 -0.000126135140 -721.384297863282 0.000000383193 -721.384174413127 0.000123450155 -721.384171829024 0.000002584103 -721.384175099046 -0.000003270022 -721.384175090329 0.000000008717 -721.384175108583 -0.000000018253 -721.384175108835 -0.000000000252 -721.384175109222 -0.000000000388 -721.384175109237 -0.000000000015 -721.384175109236 0.000000000001 -721.384175109 12 7.180435867698e+02 -3.532175976996e+03 1.169045663075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -18.805698 -18.768067 -18.755443 -14.058979 -14.044527 -10.049848 -10.032989 -9.983338 -9.977576 -9.928847 -9.926530 -9.926013 -9.925240 -9.923243 -9.918894 -0.995422 -0.983569 -0.970172 -0.907624 -0.839653 -0.795183 -0.735437 -0.695698 -0.685482 -0.625711 -0.605330 -0.579600 -0.572049 -0.547829 -0.508667 -0.486734 -0.470020 -0.467741 -0.437745 -0.426867 -0.422298 -0.406697 -0.393782 -0.387154 -0.378655 -0.374458 -0.365931 -0.360571 -0.352443 -0.336252 -0.326252 -0.308374 -0.301106 -0.257518 -0.247875 -0.245369 -0.237476 -0.225677 -0.208560 -0.068236 -0.057391 -0.040940 -0.000947 0.020281 0.044919 0.064589 0.073843 0.081733 0.088425 0.098180 0.107691 0.116037 0.129069 0.129685 0.144714 0.146032 0.155982 0.161348 0.177574 0.190952 0.193876 0.202412 0.220541 0.229332 0.242797 0.251993 0.271074 0.282398 0.290427 0.295436 0.308432 0.317804 0.318781 0.324991 0.331588 0.342260 0.345873 0.354179 0.359597 0.364945 0.369618 0.381322 0.393640 0.396057 0.402387 0.409295 0.423251 0.428030 0.457661 0.469434 0.475336 0.489392 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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 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 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 N 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 1.13254 0.85914 0.97822 0.85097 1.28706 1.06193 1.02344 0.42264 0.24160 0.35647 1.13253 0.85918 0.97722 0.84225 1.24681 1.05806 1.07475 0.40242 0.25129 0.38764 1.13231 0.85944 0.94897 0.89865 1.03402 1.18266 1.23725 0.28046 0.40749 0.44832 1.15910 0.83126 0.81904 0.71108 0.97341 0.96700 1.19041 0.16834 0.11946 0.45498 1.15918 0.83110 0.83269 0.70952 1.00265 0.97796 1.13822 0.21001 0.08189 0.45564 1.17436 0.81407 0.73767 0.58015 0.90016 0.77397 0.92456 0.06626 0.00158 0.18630 1.17425 0.81414 0.72243 0.70690 0.85809 0.94601 0.87579 0.07506 0.26064 0.14052 1.17437 0.81402 0.75022 0.40306 0.88102 0.88967 0.82053 -0.11633 -0.19306 0.08465 1.17456 0.81408 0.79279 0.23713 0.88751 0.84894 0.74200 0.12825 0.05178 0.14952 1.17450 0.81448 0.79396 0.11778 0.85042 0.85980 0.78450 0.18112 0.07664 0.16079 1.17439 0.81404 0.75172 0.55233 0.89277 0.91243 0.80466 0.08140 0.19236 0.19688 1.17440 0.81405 0.75170 0.55452 0.90176 0.89569 0.81137 0.14072 0.11901 0.23770 1.17433 0.81415 0.74471 0.53539 0.90858 0.88636 0.83811 0.15563 0.08243 0.24401 1.17435 0.81412 0.74993 0.54124 0.89649 0.91485 0.81607 0.08058 0.16961 0.18966 1.17448 0.81406 0.77644 0.32276 0.76923 0.91702 0.83667 0.00884 -0.02175 0.12153 0.51029 0.21356 0.50797 0.24373 0.51103 0.26338 0.48519 0.16538 0.48214 0.16585 0.51533 0.24631 0.51518 0.23548 0.51293 0.26451 0.51066 0.23332 0.48419 0.15955 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.214010 -0.232153 -0.429567 -0.394081 -0.398858 -0.159089 -0.573815 0.491856 0.173445 0.186014 -0.372987 -0.400910 -0.383701 -0.346904 0.280728 0.276149 0.248298 0.225591 0.349434 0.352010 0.238364 0.249343 0.222559 0.256024 0.356263 0.00000 -1.41615722e+00 -6.79142391e-01 3.74772076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5995 -1.7262 0.9526 4.1041 -86.4862 -100.6873 -85.3995 4.8405 -8.2256 -7.4698 4.3715 -9.8296 5.4581 4.8405 -8.2256 -7.4698 -41.6329 -10.6417 2.6080 -61.4527 -49.9122 32.8374 -3.5010 -1.3338 -1.6125 -2.4156 -3673.2258 -956.2200 -264.0244 214.4970 -246.4742 21.3866 -77.0255 -5.3089 -38.9307 -1097.0497 -715.3871 -185.0247 -108.0747 4.3710 13.5271 0 -721.3841751 4.595E-9 4.162E-5 3.2500916,-7.3080901,4.0579985,3.5988176,-6.1155413,-5.5536117 C01 [X(C10H10N2O3)] -1.4161572 -0.6791424 0.3747721 @ -0.000018350 -0.000021385 0.000001402 0.000031695 -0.000004555 0.000027774 0.000028967 -0.000000508 -0.000005361 0.000029373 0.000030341 0.000053059 0.000068437 -0.000101970 -0.000014744 0.000087749 0.000036923 0.000078146 -0.000131716 -0.000005395 -0.000117239 0.000019908 0.000009103 0.000034283 0.000010817 0.000107530 -0.000008148 -0.000149140 -0.000013466 -0.000052777 -0.000009873 0.000015066 -0.000018718 0.000026826 -0.000017063 0.000019125 -0.000037947 -0.000002565 0.000020361 -0.000051297 0.000020135 0.000015181 0.000073471 -0.000017765 -0.000023692 -0.000033519 -0.000019544 0.000004073 0.000025442 -0.000003195 0.000015354 0.000008259 -0.000022573 -0.000001165 0.000031634 -0.000018083 -0.000014931 -0.000024697 0.000011142 0.000015133 -0.000002697 0.000012408 -0.000009925 -0.000010897 -0.000004162 0.000000585 0.000019706 0.000022058 -0.000023831 0.000021777 -0.000010855 -0.000000122 -0.000013929 -0.000001623 0.000006177 196.11859999999996 AuxInfo=1/0/N:11,12,13,14,7,8,15,6,9,10,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:25O1O1ONNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s11;s12;s3s13s14;s6;s7;s7;s4;s5;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000233111 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,15,6,9,10,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:25O1O1ONNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s11;s12;s3s13s14;s6;s7;s7;s4;s5;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3855.inp" -scrdir="/scratch/" chk=000233111-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 000233111 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000050 0.023870 0.007629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.7025776881 170 400 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 196.11859999999996 AuxInfo=1/0/N:11,12,13,14,7,8,15,6,9,10,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:25O1O1ONNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s11;s12;s3s13s14;s6;s7;s7;s4;s5;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723368 0.000000 8.717336 8.454693 0.000000 3.572988 2.385921 6.511277 0.000000 2.378651 2.396688 8.605326 2.241315 0.000000 2.508443 3.612289 6.483294 1.470147 2.352067 0.000000 3.129225 4.684612 5.768808 2.545955 3.506770 1.558033 0.000000 4.560941 5.375257 4.249031 3.112654 4.723143 2.549847 1.520482 0.000000 1.253622 3.564193 8.006831 2.349733 1.397259 1.549488 2.575152 3.926393 0.000000 3.578782 1.252427 7.838040 1.388383 1.437277 2.394493 3.551938 4.391314 2.368288 0.000000 5.174666 6.447173 3.750555 4.084671 5.681217 3.342155 2.555990 1.418040 4.717817 5.425474 0.000000 5.619201 5.369939 3.696555 3.438400 5.292120 3.445383 2.561021 1.420845 4.809865 4.641322 2.434558 0.000000 6.566241 7.346642 2.479420 5.068991 6.899397 4.586621 3.859231 2.466112 6.041093 6.451917 1.411356 2.820509 0.000000 6.923578 6.412627 2.400326 4.558822 6.578627 4.661981 3.862238 2.468390 6.112568 5.801140 2.823574 1.409482 2.454096 0.000000 7.325995 7.326077 1.404833 5.262267 7.283476 5.126833 4.365534 2.845550 6.634095 6.608488 2.442868 2.438481 1.416520 1.413862 0.000000 2.858796 4.280822 6.334711 2.136417 3.069636 1.108179 2.181177 2.776483 2.170706 3.119031 3.084698 3.850144 4.275704 4.860382 5.030906 0.000000 2.830978 5.528398 6.280109 3.448233 3.953245 2.154154 1.105679 2.182363 2.745413 4.328939 2.745512 3.418261 4.131693 4.609588 4.889878 2.487019 0.000000 3.362138 4.501033 6.246328 2.769170 3.447407 2.175425 1.105431 2.174838 2.788890 3.489916 3.436746 2.702475 4.619582 4.097997 4.878024 3.084112 1.783066 0.000000 4.537817 2.722088 5.802923 1.018372 3.218590 2.209143 2.945739 3.005640 3.341513 2.113210 3.931252 2.997944 4.669889 3.909095 4.654553 2.647883 3.957618 3.192622 0.000000 2.747814 2.713716 9.613955 3.212880 1.020201 3.345087 4.424307 5.703933 2.149588 2.157391 6.671521 6.248370 7.909463 7.551482 8.292072 4.011739 4.771908 4.255620 4.150357 0.000000 4.793168 6.799860 4.641686 4.418259 5.698152 3.386115 2.762242 2.179674 4.562597 5.680292 1.097062 3.432692 2.168401 3.920547 3.432993 2.903305 2.559149 3.772918 4.465731 6.643736 0.000000 5.613530 4.851391 4.565367 3.294081 4.984288 3.565159 2.767469 2.180876 4.729514 4.264374 3.431321 1.096898 3.917271 2.166427 3.428446 4.230982 3.731328 2.483591 2.901039 5.862921 4.343832 0.000000 7.202561 8.252630 2.747001 5.951507 7.716019 5.376529 4.734668 3.457383 6.781264 7.333169 2.179648 3.918335 1.097863 3.450561 2.187700 4.892511 4.840309 5.574605 5.580046 8.718907 2.495483 5.015055 0.000000 7.786717 6.747263 2.592889 5.180869 7.217631 5.501629 4.750019 3.466051 6.907670 6.310646 3.917278 2.190612 3.437144 1.093892 2.166170 5.788074 5.562762 4.811490 4.433908 8.153126 5.014159 2.516117 4.343489 0.000000 9.058768 9.107104 0.989331 7.067237 9.121591 6.910818 6.228629 4.726471 8.428025 8.427967 3.945289 4.421938 2.546329 3.244228 1.988273 6.621343 6.615308 6.821888 6.407271 10.139626 4.664658 5.375130 2.391642 3.565859 0.000000 C10H10N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:11,12,13,14,7,8,15,6,9,10,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:25O1O1ONNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s11;s12;s3s13s14;s6;s7;s7;s4;s5;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3153056 0.2848243 0.2475686 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= 6105 NPrTT= 31720 LenC2= 5515 LenP2D= 18830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.050073087388 -720.797824481462 0.252248605927 -721.273614786005 -0.475790304543 -721.364643336783 -0.091028550778 -721.378534309690 -0.013890972907 -721.383643251878 -0.005108942189 -721.384121662235 -0.000478410357 -721.384141828827 -0.000020166592 -721.384149993042 -0.000008164215 -721.384151379177 -0.000001386134 -721.384150738877 0.000000640300 -721.384151676576 -0.000000937699 -721.384151668047 0.000000008529 -721.384151704849 -0.000000036802 -721.384151706643 -0.000000001794 -721.384151706711 -0.000000000068 -721.384151706751 -0.000000000040 -721.384151706758 -0.000000000007 -721.384151707 18 7.180436946607e+02 -3.532176381533e+03 1.169045957477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.91D+02 9.29D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.03D+02 1.85D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 4.56D-01 6.38D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 2.79D-04 1.71D-03. 55 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 8.42D-08 2.68D-05. 11 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 8.52D-12 4.58D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 2.97D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.047 3.938 131.606 -15.979 11.823 78.375 287.562 13.338 289.248 -41.299 34.989 138.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.300S 2017-12-14T20:29:09.000+01:00 -18.80570 -18.76807 -18.75545 -14.05897 -14.04453 -10.04985 -10.03298 -9.98333 -9.97757 -9.92884 -9.92653 -9.92601 -9.92523 -9.92324 -9.91889 -0.99542 -0.98357 -0.97017 -0.90762 -0.83965 -0.79518 -0.73543 -0.69569 -0.68548 -0.62571 -0.60533 -0.57960 -0.57205 -0.54783 -0.50866 -0.48673 -0.47002 -0.46774 -0.43774 -0.42686 -0.42229 -0.40670 -0.39378 -0.38715 -0.37865 -0.37446 -0.36593 -0.36057 -0.35244 -0.33625 -0.32625 -0.30837 -0.30110 -0.25751 -0.24787 -0.24537 -0.23748 -0.22568 -0.20856 -0.06823 -0.05739 -0.04094 -0.00095 0.02029 0.04492 0.06460 0.07386 0.08174 0.08843 0.09820 0.10769 0.11605 0.12908 0.12969 0.14472 0.14603 0.15599 0.16136 0.17758 0.19096 0.19390 0.20243 0.22059 0.22935 0.24282 0.25206 0.27116 0.28238 0.29043 0.29544 0.30846 0.31782 0.31878 0.32500 0.33161 0.34227 0.34587 0.35420 0.35962 0.36494 0.36963 0.38132 0.39362 0.39611 0.40240 0.40933 0.42324 0.42804 0.45767 0.46942 0.47534 0.48940 0.49990 0.51107 0.52847 0.54647 0.56174 0.57129 0.60768 0.61923 0.63699 0.64743 0.66956 0.68571 0.69426 0.70506 0.72192 0.73793 0.75934 0.77956 0.79080 0.79455 0.80899 0.82731 0.84783 0.85772 0.88071 0.89621 0.90858 0.92518 0.93758 0.96434 0.98855 0.99546 1.02787 1.04407 1.06334 1.11930 1.13453 1.16179 1.17691 1.23345 1.28753 1.32863 1.38925 1.44709 1.48007 1.62990 1.67592 1.70397 22.26981 22.34636 22.42153 22.50781 22.55817 22.56486 22.61782 22.65550 22.68208 22.76149 31.41762 31.47828 41.50508 41.52328 41.53292 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.214028 -0.232157 -0.429583 -0.394201 -0.398887 -0.158885 -0.573919 0.491962 0.173469 0.186062 -0.372937 -0.401094 -0.383776 -0.346847 0.280790 0.276098 0.248302 0.225613 0.349458 0.352006 0.238331 0.249395 0.222566 0.256004 0.356260 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 N N C C C C C C C C C C -0.214028 -0.232157 -0.073323 -0.044743 -0.046882 0.117213 -0.100004 0.491962 0.173469 0.186062 -0.134606 -0.151699 -0.161210 -0.090843 0.280790 0.00000 1.39981754e+00 -6.70894273e-01 -4.44759215e-01 1.74047113e+02 3.93755989e+00 1.31605837e+02 -1.59790605e+01 1.18230937e+01 7.83747119e+01 -9.3383 -1.2490 -0.0007 -0.0004 0.0004 5.0787 32.5250 37.2189 57.6982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4434 37.0532 57.6876 96.2748 148.4690 161.1974 182.2174 290.5444 329.7964 358.7671 377.4408 402.6972 411.4115 431.0409 472.6361 493.9698 523.3760 574.1549 602.1304 619.8026 636.3317 660.4318 689.5579 715.5768 724.6349 760.9489 807.3652 826.2983 830.6704 866.7180 931.3631 938.2028 958.0427 965.2777 1003.9282 1013.2855 1084.7191 1106.1086 1143.8143 1175.2148 1180.9884 1182.9827 1216.3723 1226.9996 1250.9761 1293.2021 1307.5801 1313.4462 1325.7371 1338.2769 1369.4034 1391.7989 1427.6214 1465.7798 1505.5291 1595.5785 1627.2324 1682.3923 1724.7161 2991.0642 3005.4213 3068.7422 3112.2887 3126.2861 3136.2487 3171.9339 3582.3326 3589.7922 3603.4540 5.1530 5.4041 6.1622 5.5225 5.9603 9.5068 7.7306 3.6005 4.7144 1.1222 9.2194 3.4664 2.9580 3.1343 4.3834 1.4273 2.1537 3.0569 9.8016 2.5920 6.4626 1.6586 4.8113 4.8110 5.0724 4.7557 1.4941 5.6408 1.5118 2.5775 1.8064 1.7938 3.2267 1.3471 2.8449 2.6301 2.5438 1.4349 1.3597 2.5072 1.1434 1.1948 1.9866 2.0691 2.9615 2.0989 1.6440 1.4133 1.3385 2.2636 1.7755 5.7322 2.8317 1.1066 2.7545 6.4191 6.4011 8.5221 9.5682 1.0824 1.0611 1.1035 1.0873 1.0903 1.0966 1.0952 1.0661 1.0802 1.0803 0.0032 0.0044 0.0121 0.0302 0.0774 0.1455 0.1512 0.1791 0.3021 0.0851 0.7738 0.3312 0.2950 0.3431 0.5769 0.2052 0.3476 0.5937 2.0938 0.5867 1.5418 0.4262 1.3479 1.4514 1.5693 1.6225 0.5738 2.2691 0.6146 1.1408 0.9232 0.9303 1.7449 0.7395 1.6894 1.5910 1.7635 1.0344 1.0481 2.0402 0.9396 0.9852 1.7318 1.8354 2.7306 2.0681 1.6561 1.4365 1.3861 2.3886 1.9617 6.5423 3.4004 1.4008 3.6785 9.6285 9.9862 14.2120 16.7693 5.7053 5.6470 6.1225 6.2053 6.2782 6.3553 6.4920 8.0606 8.2017 8.2651 0.3509 0.8762 0.3729 0.6946 3.2186 3.1179 1.5906 4.4883 0.3794 144.0639 24.8602 7.8610 1.1433 6.3019 21.6818 81.3938 2.6981 48.3244 13.7968 87.5612 1.3954 81.1051 8.5757 22.8255 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