Gaussian 09 GINC-KIMIK2021 CBGUSER 000239645 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:8,9,6,13,14,16,17,11,10,12,15,7,4,5,2,3,1/E:(4,5)(6,7)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:29OO1O1N2NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s8;s4s7;s1s9;s4;s12;s12;s5;s13s15;s14s15;s6;s6;s7;s8;s8;s9;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26281.inp" -scrdir="/scratch/" chk=000239645.chk nprocshared=4 mem=7GB #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 000239645 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 7 11 5 5 10 12 15 7 8 18 19 10 20 9 21 22 11 23 24 25 13 14 16 26 17 27 16 17 28 29 1.4654 1.3804 1.2212 1.2214 1.2857 1.4203 1.4721 1.5297 1.5352 1.1083 1.108 1.5201 1.1148 1.4971 1.109 1.1105 1.3381 1.0853 1.105 1.0859 1.4117 1.4116 1.3898 1.0902 1.39 1.0897 1.4065 1.4063 1.0967 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 10 2 2 3 7 7 7 8 8 18 1 1 1 6 6 10 6 6 6 9 9 21 8 8 11 4 4 7 1 1 9 4 4 13 12 12 16 12 12 17 5 5 16 13 13 15 14 14 15 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 3 15 15 8 18 19 18 19 19 6 10 20 10 20 20 9 21 22 21 22 22 11 23 23 7 24 24 9 25 25 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 116.8508 125.0532 124.5954 117.712 117.6925 109.9597 110.2302 109.6976 109.6323 111.0726 106.1865 112.3128 101.8047 105.4032 112.7423 112.0952 111.8114 110.7482 109.6861 110.5358 110.287 109.6305 105.8422 121.5841 116.5968 121.8183 118.322 127.8304 113.8453 124.9475 106.4933 128.557 119.432 119.5748 120.6631 119.5799 120.0535 120.3597 119.5751 120.092 120.3259 119.4828 119.4715 121.0456 119.5652 120.8874 119.5473 119.5689 120.8866 119.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 11 7 7 12 12 10 10 2 2 3 3 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 1 1 6 6 20 20 6 6 21 21 22 22 8 8 23 23 4 4 14 14 4 4 13 13 12 12 26 26 12 12 27 27 5 5 17 17 5 5 16 16 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 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 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 11 11 10 10 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 10 20 9 25 7 24 13 14 16 17 16 17 1 10 20 1 10 20 1 10 20 9 21 22 9 21 22 9 21 22 4 24 4 24 4 24 11 23 11 23 11 23 1 25 1 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 35.3578 156.2 -86.9727 -6.6804 173.8274 -179.8482 -0.4307 94.0532 -92.498 -0.1026 179.9928 -179.9993 0.0962 -55.3222 -169.6403 63.1326 65.6615 -48.6566 -175.8837 -177.7557 67.9262 -59.3009 46.5159 168.4755 -75.1887 -74.8263 47.1333 163.4691 168.1324 -69.9079 46.4279 169.7064 -9.7906 -69.7516 110.7514 57.6257 -121.8713 -20.0715 159.6184 -141.6785 38.0115 102.1633 -78.1468 -1.1189 178.2584 179.2074 -1.4153 173.0107 -6.0391 -0.3652 -179.4149 -172.9946 6.0484 0.3719 179.4148 0.3607 -179.7793 179.4075 -0.7325 -0.3741 179.7726 -179.4147 0.732 179.7245 -0.1374 -0.3725 179.7655 -179.7177 0.1376 0.3793 -179.7654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6698 LenP2D= 22150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00308 0.00589 0.00637 0.00738 0.01428 0.01639 0.01921 0.01953 0.02041 0.02066 0.02071 0.02116 0.02121 0.02162 0.02215 0.02672 0.02778 0.03612 0.03799 0.03976 0.04561 0.05005 0.05391 0.06005 0.07837 0.08273 0.08855 0.09136 0.09873 0.11451 0.14124 0.14301 0.15940 0.15994 0.16000 0.16010 0.16034 0.16072 0.18535 0.19399 0.21257 0.21617 0.22055 0.22584 0.23501 0.24612 0.25030 0.25140 0.25548 0.26628 0.28124 0.28866 0.31503 0.31971 0.32182 0.32552 0.32633 0.32742 0.32819 0.33080 0.33744 0.34060 0.34256 0.34792 0.34847 0.35222 0.35367 0.35863 0.40772 0.41586 0.41853 0.44286 0.45268 0.45806 0.46278 0.48164 0.55937 0.70746 0.71601 0.94775 RFO step: Lambda=-4.47928674D-07. 1 2 3 0.00202459 0.00000270 0.00000000 0.00000140 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.81001 2.66257 2.44486 2.44459 2.45629 2.67451 2.79138 2.93043 2.92767 2.09082 2.08708 2.85059 2.09260 2.86837 2.09159 2.09611 2.56652 2.06823 2.09633 2.06576 2.69653 2.69046 2.65448 2.06981 2.65198 2.06701 2.67059 2.67426 2.06575 2.06520 2.00429 2.13793 2.16151 2.06144 2.06022 1.91850 1.90131 1.89769 1.91778 1.94373 1.88400 1.94142 1.83108 1.89373 1.96035 1.91248 1.92256 1.92582 1.90913 1.92402 1.91838 1.93230 1.85280 2.12972 2.08791 2.06500 2.11006 2.15996 2.01236 2.18317 1.92220 2.17780 2.12729 2.06728 2.08664 2.10003 2.08594 2.09685 2.10213 2.07091 2.11014 2.07853 2.07836 2.12625 2.07571 2.12574 2.08173 2.07513 2.12534 2.08268 0.72181 2.84548 -1.38314 -0.17268 2.97352 -3.09283 0.09408 0.82470 -2.38473 0.00109 -3.13065 -3.13815 0.01329 -1.04392 -3.09044 1.04995 1.05829 -0.98824 -3.13103 3.10740 1.06087 -1.08192 0.79121 2.90368 -1.34849 -1.30101 0.81146 2.84248 2.89551 -1.27521 0.75581 2.55241 -0.63085 -1.61954 1.48039 0.51756 -2.66570 -0.27043 2.83459 -2.37737 0.72765 1.86441 -1.31375 -0.06271 3.07361 3.11499 -0.03187 3.09493 -0.01756 0.02192 -3.09057 -3.10978 0.03180 -0.03441 3.10717 0.00231 -3.14009 3.11462 -0.02778 0.02217 -3.12951 -3.11941 0.01209 3.13686 -0.00394 -0.01487 3.12752 3.13409 0.00233 0.00263 -3.12913 -0.00006 0.00007 -0.00015 -0.00013 -0.00003 0.00012 0.00001 0.00018 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00001 0.00007 0.00004 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00010 0.00003 0.00002 0.00006 0.00005 0.00015 -0.00012 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00000 -0.00008 0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00006 -0.00010 0.00006 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00005 0.00000 -0.00002 -0.00011 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00005 0.00002 0.00002 0.00006 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00010 0.00003 0.00005 0.00004 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00011 0.00011 0.00005 -0.00015 -0.00015 0.00007 0.00014 0.00011 0.00019 -0.00008 -0.00010 -0.00005 -0.00006 0.00004 0.00013 0.00009 0.00004 0.00014 0.00010 0.00006 0.00016 0.00012 -0.00014 -0.00012 -0.00015 -0.00020 -0.00018 -0.00021 -0.00014 -0.00012 -0.00016 0.00079 0.00073 0.00075 0.00069 0.00082 0.00076 0.00012 0.00023 0.00010 0.00021 0.00010 0.00021 0.00003 0.00003 -0.00008 -0.00008 0.00003 0.00005 -0.00005 -0.00003 -0.00008 -0.00004 -0.00001 0.00004 0.00006 -0.00001 0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00005 -0.00002 0.00004 0.00000 0.00006 -0.00004 0.00002 -0.00005 0.00001 -0.00039 0.00024 -0.00025 -0.00027 -0.00009 0.00024 0.00011 0.00064 -0.00012 -0.00001 -0.00007 0.00001 0.00006 0.00007 0.00005 0.00002 0.00010 0.00009 0.00001 0.00000 -0.00007 0.00008 0.00005 -0.00001 0.00000 -0.00002 0.00006 0.00014 0.00007 0.00007 -0.00020 0.00033 0.00041 -0.00032 -0.00009 -0.00041 -0.00047 0.00047 0.00013 0.00008 0.00020 -0.00040 0.00017 0.00061 0.00003 -0.00019 -0.00017 0.00025 -0.00004 0.00004 -0.00012 0.00011 -0.00025 0.00023 -0.00048 0.00024 -0.00009 0.00013 -0.00002 -0.00045 0.00026 0.00019 0.00003 -0.00010 0.00007 -0.00011 0.00020 -0.00008 -0.00011 0.00012 -0.00001 0.00019 0.00018 -0.00037 0.00028 -0.00019 -0.00009 0.00025 -0.00012 -0.00013 0.00248 0.00239 0.00257 -0.00164 -0.00226 -0.00081 -0.00137 0.00139 0.00125 0.00002 -0.00007 -0.00015 -0.00024 -0.00116 -0.00113 -0.00079 -0.00155 -0.00151 -0.00117 -0.00130 -0.00127 -0.00093 -0.00092 -0.00094 -0.00125 -0.00017 -0.00019 -0.00049 -0.00055 -0.00057 -0.00088 0.00138 0.00190 0.00102 0.00153 0.00066 0.00118 0.00174 0.00152 0.00170 0.00149 0.00203 0.00181 -0.00069 0.00002 -0.00046 0.00025 -0.00038 -0.00074 -0.00023 -0.00060 0.00017 0.00041 0.00004 0.00028 0.00015 0.00005 0.00053 0.00042 0.00024 0.00011 0.00000 -0.00014 0.00004 0.00013 0.00014 0.00024 -0.00023 -0.00010 -0.00034 -0.00020 -0.00037 0.00022 -0.00021 -0.00022 -0.00008 0.00022 0.00000 0.00066 -0.00012 0.00001 -0.00009 -0.00004 0.00008 0.00008 0.00004 0.00002 0.00009 0.00010 0.00000 0.00000 -0.00007 0.00009 0.00004 -0.00001 -0.00002 -0.00003 0.00006 0.00015 0.00008 0.00007 -0.00021 0.00038 0.00044 -0.00036 -0.00008 -0.00040 -0.00042 0.00048 0.00010 0.00005 0.00019 -0.00041 0.00007 0.00063 0.00008 -0.00015 -0.00019 0.00028 -0.00003 0.00000 -0.00012 0.00012 -0.00027 0.00025 -0.00048 0.00022 -0.00009 0.00013 -0.00002 -0.00046 0.00026 0.00020 0.00000 -0.00006 0.00006 -0.00011 0.00019 -0.00008 -0.00011 0.00012 -0.00002 0.00018 0.00021 -0.00038 0.00028 -0.00018 -0.00010 0.00025 -0.00012 -0.00014 0.00259 0.00250 0.00262 -0.00178 -0.00241 -0.00073 -0.00123 0.00150 0.00144 -0.00006 -0.00017 -0.00019 -0.00031 -0.00112 -0.00099 -0.00069 -0.00150 -0.00137 -0.00107 -0.00124 -0.00111 -0.00081 -0.00107 -0.00107 -0.00141 -0.00037 -0.00037 -0.00071 -0.00070 -0.00070 -0.00104 0.00217 0.00263 0.00176 0.00223 0.00149 0.00195 0.00186 0.00175 0.00180 0.00169 0.00213 0.00202 -0.00066 0.00005 -0.00054 0.00017 -0.00035 -0.00070 -0.00029 -0.00063 0.00009 0.00037 0.00003 0.00031 0.00021 0.00004 0.00056 0.00040 0.00030 0.00010 0.00001 -0.00019 0.00001 0.00018 0.00013 0.00029 -0.00027 -0.00008 -0.00039 -0.00020 2.80964 2.66280 2.44464 2.44436 2.45621 2.67473 2.79138 2.93109 2.92755 2.09083 2.08699 2.85055 2.09268 2.86846 2.09164 2.09612 2.56661 2.06833 2.09633 2.06575 2.69647 2.69055 2.65452 2.06980 2.65196 2.06698 2.67065 2.67441 2.06583 2.06527 2.00408 2.13831 2.16195 2.06108 2.06015 1.91811 1.90089 1.89817 1.91787 1.94378 1.88419 1.94102 1.83114 1.89436 1.96043 1.91233 1.92237 1.92610 1.90910 1.92402 1.91826 1.93242 1.85254 2.12996 2.08743 2.06522 2.10996 2.16009 2.01234 2.18272 1.92246 2.17799 2.12729 2.06722 2.08670 2.09993 2.08613 2.09677 2.10203 2.07103 2.11013 2.07871 2.07857 2.12587 2.07600 2.12556 2.08163 2.07538 2.12522 2.08254 0.72440 2.84798 -1.38052 -0.17447 2.97111 -3.09356 0.09285 0.82620 -2.38330 0.00103 -3.13082 -3.13834 0.01299 -1.04504 -3.09143 1.04926 1.05678 -0.98961 -3.13210 3.10615 1.05976 -1.08273 0.79015 2.90261 -1.34989 -1.30138 0.81109 2.84177 2.89481 -1.27591 0.75477 2.55458 -0.62822 -1.61777 1.48261 0.51905 -2.66375 -0.26857 2.83634 -2.37557 0.72934 1.86654 -1.31173 -0.06338 3.07367 3.11445 -0.03169 3.09458 -0.01825 0.02163 -3.09121 -3.10969 0.03217 -0.03438 3.10749 0.00252 -3.14005 3.11518 -0.02739 0.02247 -3.12941 -3.11941 0.01190 3.13687 -0.00377 -0.01473 3.12781 3.13382 0.00226 0.00224 -3.12933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000039 0.007909 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.999563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 7 11 5 5 10 12 15 7 8 18 19 10 20 9 21 22 11 23 24 25 13 14 16 26 17 27 16 17 28 29 1.487 1.409 1.2938 1.2936 1.2998 1.4153 1.4771 1.5507 1.5493 1.1064 1.1044 1.5085 1.1074 1.5179 1.1068 1.1092 1.3581 1.0945 1.1093 1.0932 1.4269 1.4237 1.4047 1.0953 1.4034 1.0938 1.4132 1.4152 1.0931 1.0929 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 10 2 2 3 7 7 7 8 8 18 1 1 1 6 6 10 6 6 6 9 9 21 8 8 11 4 4 7 1 1 9 4 4 13 12 12 16 12 12 17 5 5 16 13 13 15 14 14 15 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 3 15 15 8 18 19 18 19 19 6 10 20 10 20 20 9 21 22 21 22 22 11 23 23 7 24 24 9 25 25 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 114.8372 122.4946 123.8456 118.112 118.0422 109.9221 108.9368 108.7299 109.8805 111.3673 107.9453 111.2353 104.9129 108.5025 112.3198 109.577 110.1546 110.3414 109.3851 110.2384 109.9153 110.7125 106.1578 122.0237 119.6285 118.3157 120.8973 123.7566 115.2997 125.0867 110.1342 124.7786 121.8849 118.4465 119.5555 120.3231 119.5154 120.1404 120.4434 118.6543 120.9023 119.0913 119.0811 121.8251 118.9295 121.796 119.2744 118.8961 121.7727 119.3287 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D65 D66 D67 D68 D69 D70 11 11 11 7 7 12 12 10 10 2 2 3 3 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 1 1 6 6 20 20 6 6 21 21 22 22 8 8 23 23 4 4 14 14 4 4 13 13 12 12 26 26 12 12 27 27 5 5 17 17 5 5 16 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 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 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 7 7 11 11 10 10 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 10 20 9 25 7 24 13 14 16 17 16 17 1 10 20 1 10 20 1 10 20 9 21 22 9 21 22 9 21 22 4 24 4 24 4 24 11 23 11 23 11 23 1 25 1 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 41.3568 163.0338 -79.248 -9.8939 170.3699 -177.2062 5.3902 47.2518 -136.6352 0.0627 -179.373 -179.8026 0.7617 -59.8122 -177.0693 60.1577 60.6353 -56.6218 -179.3948 178.0407 60.7836 -61.9894 45.3331 166.3685 -77.2627 -74.5423 46.4931 162.862 165.9005 -73.0641 43.3048 146.2425 -36.145 -92.7925 84.82 29.6542 -152.7333 -15.4945 162.41 -136.2132 41.6913 106.8229 -75.2726 -3.5933 176.1051 178.4758 -1.8258 177.3267 -1.006 1.2557 -177.0769 -178.1774 1.8221 -1.9715 178.0279 0.1326 -179.914 178.4548 -1.5918 1.2702 -179.3077 -178.7293 0.6928 179.7287 -0.2259 -0.8517 179.1937 179.5702 0.1337 0.1506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:8,9,6,13,14,16,17,11,10,12,15,7,4,5,2,3,1/E:(4,5)(6,7)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:29OO1O1N2NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s8;s4s7;s1s9;s4;s12;s12;s5;s13s15;s14s15;s6;s6;s7;s8;s8;s9;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.375076 0.000000 9.428395 2.162618 0.000000 3.526718 6.328042 6.328254 0.000000 8.783540 1.221242 1.221360 5.667462 0.000000 2.487874 9.346210 9.035902 3.093915 8.567195 0.000000 1.465418 8.642029 8.640677 2.412121 8.006771 1.529685 0.000000 2.916622 10.841795 10.570376 4.535947 10.089331 1.535193 2.509985 0.000000 2.410884 11.391464 11.218528 5.164078 10.690675 2.495312 2.820151 1.497106 0.000000 2.317231 7.207329 7.203466 1.285746 6.560371 2.539383 1.520096 3.873549 4.192367 0.000000 1.380414 10.724410 10.686031 4.739194 10.093604 2.793525 2.424941 2.475967 1.338133 3.583799 0.000000 4.706865 4.940554 4.940202 1.420262 4.252838 4.414625 3.771094 5.902928 6.500035 2.401640 5.983705 0.000000 5.443631 4.124679 4.723928 2.445464 3.759850 5.531580 4.631027 6.939535 7.437517 3.307332 6.792436 1.411651 0.000000 5.547780 4.724052 4.124178 2.447187 3.759778 4.912884 4.628981 6.447863 7.133820 3.298644 6.724127 1.411587 2.453124 0.000000 7.350146 2.308841 2.308703 4.195929 1.472147 7.116359 6.538147 8.632817 9.233795 5.103497 8.655635 2.780692 2.416414 2.416417 0.000000 6.751376 2.736052 3.575007 3.711407 2.486705 6.794605 5.975944 8.245413 8.764895 4.591711 8.105920 2.421031 1.389834 2.817635 1.406530 0.000000 6.835633 3.574770 2.735380 3.712629 2.486390 6.302204 5.974491 7.836987 8.509322 4.585598 8.049028 2.421048 2.817578 1.389987 1.406328 2.448738 0.000000 2.802612 9.277213 8.754399 3.328422 8.405941 1.108270 2.177302 2.174481 2.868463 2.715430 3.076911 4.450122 5.702789 4.672896 6.997406 6.862552 6.035682 0.000000 3.435381 9.017959 8.667024 2.928434 8.223312 1.108049 2.170324 2.192677 3.454475 2.856321 3.852036 4.185851 5.319156 4.611069 6.795844 6.527492 5.965765 1.772200 0.000000 2.063486 8.844181 9.056497 2.751569 8.320667 2.205789 1.114773 2.813881 3.172230 2.193775 2.867103 4.117340 4.733262 5.169441 6.858719 6.119612 6.462409 3.119343 2.539459 0.000000 3.867818 11.451614 10.995754 5.251358 10.620072 2.175741 3.465461 1.109031 2.150031 4.679099 3.303226 6.549411 7.694075 6.899420 9.192294 8.943323 8.270971 2.429113 2.596296 3.863091 0.000000 3.461951 11.117198 10.982761 4.824892 10.433033 2.187709 2.893380 1.110487 2.142793 4.325009 3.083182 6.230150 7.143176 6.904043 8.972706 8.476887 8.276853 3.086911 2.462772 2.759031 1.770745 0.000000 3.393104 12.468746 12.259126 6.243049 11.755485 3.464063 3.903628 2.207721 1.085284 5.270915 2.121268 7.576787 8.522416 8.170857 10.302317 9.848664 9.546773 3.742962 4.351163 4.185622 2.457294 2.677654 0.000000 2.315022 7.206059 7.199778 2.148744 6.576482 3.250619 2.211329 4.464942 4.466957 1.105045 3.606315 2.794293 3.562994 3.549255 5.185868 4.717258 4.707060 3.166307 3.776939 2.977696 5.245277 5.057510 5.494958 0.000000 1.983930 11.209027 11.240529 5.503603 10.626693 3.848579 3.320518 3.513917 2.186622 4.273223 1.085940 6.650020 7.356409 7.411312 9.222731 8.634501 8.681410 4.016592 4.916980 3.711702 4.259042 4.078996 2.588304 4.054403 0.000000 5.214700 4.796532 5.690403 2.674107 4.641276 5.583538 4.481580 6.862490 7.266086 3.350985 6.562218 2.173185 1.090191 3.438793 3.409627 2.156799 3.907654 5.926867 5.436865 4.365111 7.724907 6.950422 8.339000 3.641562 7.075203 0.000000 5.405956 5.689716 4.795059 2.677399 4.640383 4.445429 4.478606 5.955658 6.707132 3.336443 6.437463 2.173160 3.438638 1.089733 3.408938 3.907259 2.156199 4.030771 4.139807 5.166835 6.259984 6.510145 7.692794 3.618295 7.176513 4.336001 0.000000 7.477487 2.423673 3.903388 4.607428 2.691880 7.698052 6.767948 9.102572 9.568104 5.433139 8.848828 3.424108 2.167785 3.914085 2.168509 1.096692 3.435690 7.836136 7.443763 6.796657 9.857190 9.268079 10.650634 5.519592 9.318764 2.503863 5.003747 0.000000 7.611564 3.902824 2.422667 4.609108 2.691374 6.917941 6.765621 8.440563 9.151085 5.423945 8.756476 3.424072 3.913977 2.167873 2.168254 3.435654 1.096641 6.522943 6.557569 7.336145 8.757901 8.942667 10.152980 5.504124 9.395446 5.004094 2.503192 4.329236 0.000000 1.9985211 0.1445560 0.1399490 -9.98005 -9.97945 -9.97318 -9.96328 -9.95416 -9.93615 -9.93600 -9.93143 -9.93115 -9.91973 -9.91505 -9.89919 -1.16562 -0.99470 -0.99089 -0.89542 -0.81843 -0.75699 -0.74468 -0.72296 -0.71206 -0.65909 -0.61589 -0.59749 -0.58285 -0.56380 -0.53378 -0.51260 -0.49632 -0.49546 -0.48035 -0.46237 -0.45808 -0.43871 -0.42933 -0.42216 -0.42041 -0.40656 -0.40201 -0.39601 -0.38582 -0.36322 -0.35446 -0.34952 -0.34048 -0.31559 -0.31117 -0.29779 -0.28593 -0.27850 -0.27079 -0.25769 -0.25466 -0.23571 -0.21915 -0.19720 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85940 0.94473 0.89396 1.05199 1.20714 1.18950 0.22608 0.40114 0.35730 1.13259 0.85895 0.98098 0.90647 1.25645 1.03416 1.06154 0.36462 0.26265 0.33601 1.13259 0.85895 0.98094 0.90645 1.30393 1.02036 1.02792 0.39289 0.25448 0.31642 1.15963 0.83045 0.87359 0.76261 0.95664 0.92367 1.07480 -0.06803 0.27010 0.28544 1.15949 0.83052 0.90103 0.55636 1.03375 0.97137 0.98075 0.18937 0.10663 0.23420 1.17425 0.81428 0.72448 0.62438 0.88170 0.85990 0.93719 0.09244 0.10725 0.24507 1.17443 0.81399 0.74999 0.55335 0.85048 0.85976 0.85031 0.02313 0.06338 0.08448 1.17424 0.81426 0.72439 0.63255 0.86327 0.90844 0.91331 0.06372 0.18097 0.16038 1.17429 0.81434 0.74312 0.44927 0.92680 0.86929 0.84843 0.14601 0.07083 0.17942 1.17455 0.81397 0.78263 0.54792 0.89887 0.75218 0.88800 0.03706 0.18857 0.22847 1.17444 0.81418 0.77190 0.42514 0.75269 0.94151 0.87134 0.04855 0.16067 0.18891 1.17441 0.81398 0.77214 0.37103 0.85007 0.90970 0.81611 -0.11095 -0.06853 0.11038 1.17433 0.81407 0.75001 0.54376 0.92018 0.89297 0.82538 0.05510 0.16569 0.21965 1.17433 0.81408 0.74986 0.54327 0.92681 0.89323 0.81911 0.07680 0.15561 0.21093 1.17433 0.81402 0.76540 0.35534 0.78197 0.93125 0.88428 -0.03947 -0.11978 0.11442 1.17438 0.81404 0.75617 0.54540 0.93954 0.89344 0.78829 0.10382 0.14206 0.18482 1.17438 0.81404 0.75621 0.54424 0.93209 0.89563 0.79364 0.08863 0.14445 0.19711 0.51044 0.25858 0.50861 0.25080 0.50937 0.23254 0.51072 0.26560 0.50994 0.26715 0.51494 0.25966 0.50591 0.21916 0.51814 0.24486 0.51355 0.22786 0.51408 0.23000 0.50601 0.20976 0.50610 0.21013 6.8810 -0.5774 -0.1112 6.9061 -126.5532 -94.9101 -98.4079 -5.5809 0.7920 -1.8445 -19.9295 11.7137 8.2158 -5.5809 0.7920 -1.8445 284.8745 12.6489 -15.7913 -3.9121 -7.5061 -15.7413 -10.5450 11.1468 -4.9863 2.2704 -9734.9793 -556.9668 -310.8550 -121.1345 -30.5743 -26.6208 9.1499 -148.8717 27.8531 -1530.9336 -1463.9796 -132.7466 87.6653 -29.2016 7.6830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:8,9,6,13,14,16,17,11,10,12,15,7,4,5,2,3,1/E:(4,5)(6,7)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:29OO1O1N2NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s8;s4s7;s1s9;s4;s12;s12;s5;s13s15;s14s15;s6;s6;s7;s8;s8;s9;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.088482 0.000000 9.588797 2.282884 0.000000 3.538367 6.420058 6.402389 0.000000 8.682479 1.293763 1.293619 5.699939 0.000000 2.507240 9.464285 9.376348 3.331995 8.751976 0.000000 1.486991 8.594545 8.767908 2.445128 8.001002 1.550716 0.000000 2.976924 10.945983 10.884140 4.693309 10.252469 1.549259 2.538142 0.000000 2.455540 11.312590 11.542084 5.267292 10.770477 2.517746 2.832193 1.517879 0.000000 2.375105 7.108708 7.326728 1.299813 6.525534 2.541051 1.508466 3.893454 4.249096 0.000000 1.408974 10.488331 10.952681 4.796937 10.071285 2.814573 2.440580 2.516904 1.358142 3.662150 0.000000 4.674298 5.027364 5.024812 1.415289 4.285875 4.602559 3.771305 6.039650 6.586854 2.380989 6.013695 0.000000 4.969634 4.179505 4.803930 2.484493 3.775247 5.503360 4.457399 6.901073 7.185849 3.014651 6.375074 1.426944 0.000000 5.905427 4.804950 4.177509 2.439196 3.775081 5.351509 4.815481 6.804859 7.578564 3.543774 7.176665 1.423730 2.463209 0.000000 7.265438 2.378387 2.377402 4.222922 1.477135 7.304786 6.535140 8.793064 9.318434 5.070935 8.648168 2.808746 2.427114 2.427231 0.000000 6.341381 2.775446 3.651687 3.760486 2.491789 6.814444 5.845010 8.252688 8.568213 4.377571 7.746148 2.456274 1.404690 2.838662 1.413216 0.000000 7.098208 3.654105 2.774797 3.729915 2.493318 6.687392 6.120928 8.168340 8.897749 4.755548 8.417232 2.453811 2.839149 1.403368 1.415155 2.471653 0.000000 2.754669 9.363697 9.333704 3.704384 8.696320 1.106415 2.177722 2.188644 2.887332 2.756663 3.058340 4.776498 5.557758 5.521718 7.300106 6.796323 6.759994 0.000000 3.447558 9.278035 8.934189 3.158391 8.441854 1.104434 2.173567 2.206085 3.474149 2.785335 3.870302 4.370011 5.490601 4.848932 7.010478 6.725873 6.206980 1.787994 0.000000 2.117189 8.891208 8.998906 2.617269 8.264715 2.186718 1.107358 2.774617 3.110632 2.157037 2.853548 4.005045 4.763093 4.977122 6.792626 6.147214 6.315097 3.093478 2.517851 0.000000 3.891732 11.616129 11.450687 5.488652 10.883086 2.182561 3.486025 1.106824 2.161840 4.697821 3.313237 6.770462 7.679812 7.420090 9.449099 8.987207 8.760467 2.436025 2.626824 3.828218 0.000000 3.570257 11.274748 11.107267 4.876319 10.526586 2.195329 2.932210 1.109212 2.173764 4.311098 3.164281 6.270075 7.227534 6.947814 9.056701 8.582207 8.345078 3.093173 2.457025 2.738247 1.771640 0.000000 3.420449 12.382332 12.634151 6.357742 11.857517 3.520934 3.921619 2.268119 1.094460 5.338503 2.110098 7.680410 8.256593 8.667503 10.408230 9.638320 9.990189 3.806945 4.414820 4.119316 2.538382 2.736482 0.000000 2.517408 6.837930 7.272719 2.126634 6.386173 3.068615 2.221785 4.409904 4.564363 1.109328 3.809794 2.692085 2.913015 3.902627 5.008263 4.177846 4.916234 2.887454 3.482320 3.086894 5.105142 5.030067 5.609753 0.000000 2.059257 10.917212 11.574505 5.590746 10.615630 3.885427 3.378283 3.540179 2.175602 4.429049 1.093152 6.714729 6.880927 7.963830 9.232775 8.213915 9.140239 4.012005 4.951394 3.746206 4.241505 4.149628 2.501854 4.413725 0.000000 4.365603 4.843217 5.777599 2.725548 4.660947 5.384722 4.161960 6.670296 6.727419 2.855505 5.766291 2.185362 1.095294 3.452936 3.424888 2.172072 3.934041 5.434108 5.583005 4.496584 7.509893 7.048748 7.759187 2.605584 6.136471 0.000000 6.069357 5.783376 4.851305 2.638017 4.667531 5.088113 4.798643 6.475622 7.432459 3.762485 7.224635 2.171855 3.446327 1.093814 3.428986 3.932063 2.177745 5.347995 4.391503 4.875492 7.014937 6.517547 8.496759 4.307194 8.110967 4.344754 0.000000 6.857609 2.427325 3.971746 4.666288 2.687194 7.614803 6.561924 9.016501 9.189612 5.126483 8.254399 3.459058 2.187753 3.931288 2.168640 1.093148 3.450442 7.546199 7.630782 6.888670 9.772219 9.391668 10.232519 4.785792 8.599172 2.530836 5.024766 0.000000 8.053036 3.974551 2.428136 4.622733 2.689754 7.414030 6.988608 8.880229 9.722595 5.685685 9.334997 3.455649 3.931539 2.186070 2.170730 3.450254 1.092856 7.487908 6.815772 7.149705 9.403609 9.008794 10.807447 5.887965 10.105403 5.026427 2.540613 4.333231 0.000000 1.9100013 0.1439531 0.1357440 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6671 LenP2D= 21984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.136361695204 -798.234482659752 -0.098120964548 -798.385159138737 -0.150676478985 -796.067577993856 2.317581144881 -798.328923938066 -2.261345944209 -798.458230911312 -0.129306973246 -798.488720834136 -0.030489922824 -798.492598118231 -0.003877284095 -798.493467285352 -0.000869167122 -798.493570945951 -0.000103660599 -798.493593757960 -0.000022812008 -798.493595140416 -0.000001382456 -798.493683051221 -0.000087910805 -798.493683073599 -0.000000022378 -798.493683159403 -0.000000085805 -798.493683191906 -0.000000032503 -798.493683220698 -0.000000028792 -798.493683223953 -0.000000003255 -798.493683224243 -0.000000000289 -798.493683224229 0.000000000014 -798.493683224246 -0.000000000018 -798.493683224 21 7.956762993996e+02 -4.027211438687e+03 1.351282201858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70718968e+00 -2.27158387e-01 -4.37366132e-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 27 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009376893 0.007336474 0.005046226 -0.048754774 0.074831349 -0.039052839 -0.037589788 -0.076664409 0.046914074 -0.014891561 -0.000199547 0.000496890 0.070607539 0.001328529 -0.006604777 -0.002250023 -0.012037557 -0.003517256 -0.007966772 0.009038550 0.001473625 0.001059456 -0.009845911 -0.008112939 0.014512779 -0.010776207 -0.003881890 0.012242641 -0.000416880 -0.010908755 0.001771803 0.015779648 0.011460091 0.017553258 -0.001744726 -0.003350962 0.004548912 0.003173675 -0.002912033 0.004525457 -0.003148419 0.000758565 0.009813188 -0.000015485 -0.001373411 -0.013128255 0.008034444 -0.002128565 -0.011969178 -0.007517427 0.006614320 0.000171706 0.002987313 0.000344624 -0.000555912 0.003371787 0.000717053 -0.004207240 -0.006961977 0.000588297 -0.000813318 0.001384719 -0.000289569 -0.000966669 -0.001501223 -0.000495754 0.005623406 0.004515980 0.004192668 -0.004861473 -0.000628537 0.001015568 0.010102233 0.000008172 0.003567652 0.002022737 0.001124734 -0.001326267 0.002425947 -0.001751758 0.000288687 0.000359561 -0.001844915 0.001372386 -0.000008768 0.002139605 -0.000895710 0.076664409 0.017677578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.514025178649 -798.514174465343 -0.000149286694 -798.514171089430 0.000003375913 -798.514175841327 -0.000004751897 -798.514147420495 0.000028420832 -798.514146997278 0.000000423217 -798.514147586738 -0.000000589460 -798.514147556656 0.000000030082 -798.514147735466 -0.000000178810 -798.514147792123 -0.000000056657 -798.514147792574 -0.000000000451 -798.514147792610 -0.000000000036 -798.514147792609 0.000000000001 -798.514147793 13 7.948082519219e+02 -4.001165369807e+03 1.338841645142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802194 -18.795941 -18.795888 -14.207247 -14.038410 -9.981700 -9.979259 -9.977138 -9.976356 -9.958826 -9.943528 -9.942241 -9.939945 -9.937102 -9.923971 -9.920218 -9.906799 -1.104404 -0.977591 -0.948875 -0.894290 -0.816778 -0.754915 -0.741297 -0.719120 -0.712892 -0.659504 -0.617794 -0.594264 -0.587425 -0.564128 -0.533797 -0.515919 -0.495841 -0.477434 -0.464882 -0.462668 -0.456897 -0.434592 -0.426162 -0.424986 -0.420543 -0.408733 -0.397547 -0.394979 -0.383311 -0.370087 -0.356297 -0.346699 -0.341544 -0.324393 -0.310515 -0.305405 -0.283455 -0.269375 -0.266965 -0.258571 -0.253601 -0.234568 -0.225386 -0.200159 -0.137370 -0.093946 -0.069133 -0.034729 -0.017447 0.045750 0.056678 0.076656 0.085446 0.093673 0.099666 0.103648 0.105149 0.121506 0.124856 0.130803 0.132126 0.138248 0.144499 0.146337 0.151657 0.163671 0.166697 0.175002 0.185850 0.191499 0.203856 0.212305 0.223814 0.228030 0.243159 0.257848 0.268325 0.272146 0.277621 0.282269 0.296387 0.304270 0.307106 0.312904 0.323077 0.324355 0.330435 0.334917 0.339578 0.350456 0.361953 0.365388 0.368924 0.373416 0.382315 0.386080 0.390534 0.391501 0.401542 0.416002 0.421866 0.431039 0.446915 0.456213 0.458318 0.476861 0.484604 0.502895 0.506072 0.522215 0.532534 0.541330 0.566950 0.587200 0.593560 0.599494 0.608726 0.623939 0.637782 0.650871 0.676778 0.682894 0.693760 0.728530 0.737924 0.757623 0.808528 0.819026 0.830116 0.853981 0.858110 0.870946 0.885770 0.893710 0.900166 0.931815 0.948817 0.954690 0.996287 0.999045 1.024013 1.026894 1.057374 1.092691 1.125243 1.137348 1.161819 1.166778 1.187867 1.200603 1.231895 1.316258 1.348642 1.373259 1.409107 1.427519 1.478971 1.545507 1.743015 1.746337 22.259890 22.362207 22.456922 22.510732 22.543151 22.560306 22.586860 22.597978 22.618684 22.672222 22.677611 22.739377 31.346144 31.514222 41.452084 41.518332 41.557250 29.116667 29.116786 29.117082 22.046885 22.045322 15.958320 15.954157 15.955590 15.954751 15.957437 15.954286 15.954469 15.954585 15.954487 15.957403 15.957976 15.956906 2.491981 2.491113 2.816601 1.943436 1.626527 1.666016 1.634955 1.745096 1.636607 1.885890 1.835073 1.519748 1.513408 1.907788 1.396521 1.191647 1.905238 1.883575 1.693922 1.451594 1.497446 1.680012 1.863664 1.279034 1.416884 1.211618 1.348611 1.196440 1.552153 1.300143 1.405577 1.323613 1.393153 1.415090 1.477954 1.541076 1.883437 1.535709 1.952202 1.655044 2.382287 2.569217 1.693219 1.680699 2.359553 1.902419 1.405790 1.879023 1.566825 2.013121 2.424030 1.837539 1.376822 1.582017 1.741382 1.210672 1.611398 1.256487 1.319716 1.367978 1.261833 1.584830 1.592480 1.689968 1.623201 2.240359 1.316428 1.706367 1.415694 1.164496 2.253985 1.784520 1.848301 1.362570 1.439033 1.706719 1.660540 1.640574 1.209866 1.331984 1.670673 1.572462 1.512852 1.718802 1.634482 1.295743 1.837989 1.696769 1.714765 1.530551 1.657302 1.765576 2.322832 1.684653 1.786820 2.090716 1.841846 1.727651 1.967690 2.383370 1.969712 1.978291 1.760515 1.947174 1.514331 2.446381 2.074319 2.111493 2.805939 2.067607 2.375334 2.669665 2.386057 2.350226 3.321373 2.030637 2.403186 2.157231 2.353454 2.415564 2.582744 2.041069 2.307507 2.272655 2.298249 2.358893 2.543347 2.277209 2.797031 2.536599 2.826988 2.791829 2.804017 2.798633 2.742708 2.957677 2.862560 2.984443 2.955588 2.945415 3.077071 2.933319 2.732796 2.630319 2.850814 2.649281 2.671251 2.728246 2.715452 2.733162 2.800248 2.792826 2.853723 3.772523 2.986777 2.944001 3.989519 4.854285 5.349797 5.143862 57.409617 57.399755 57.411091 57.411619 57.406797 57.407852 57.393644 57.393186 57.390049 57.380534 57.398115 57.382509 80.066846 80.066953 105.851917 105.845395 105.838763 7.948082519219D+02 PT4910.300S Sun Feb 4 13:56:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.263559 -0.194427 -0.194923 -0.068906 0.036530 -0.460938 -0.023291 -0.435524 -0.221801 -0.312234 -0.149315 0.361653 -0.361143 -0.364032 0.338229 -0.341953 -0.340425 0.230980 0.240584 0.258082 0.223674 0.222907 0.225398 0.274926 0.237003 0.258586 0.255920 0.284234 0.283766 0.00000 -9.98170 -9.97926 -9.97714 -9.97636 -9.95883 -9.94353 -9.94224 -9.93994 -9.93710 -9.92397 -9.92022 -9.90680 -1.10440 -0.97759 -0.94887 -0.89429 -0.81678 -0.75491 -0.74130 -0.71912 -0.71289 -0.65950 -0.61779 -0.59426 -0.58743 -0.56413 -0.53380 -0.51592 -0.49584 -0.47743 -0.46488 -0.46267 -0.45690 -0.43459 -0.42616 -0.42499 -0.42054 -0.40873 -0.39755 -0.39498 -0.38331 -0.37009 -0.35630 -0.34670 -0.34154 -0.32439 -0.31051 -0.30540 -0.28346 -0.26937 -0.26697 -0.25857 -0.25360 -0.23457 -0.22539 -0.20016 -0.13737 -0.09395 -0.06913 -0.03473 -0.01745 0.04575 0.05668 0.07666 0.08545 0.09367 0.09967 0.10365 0.10515 0.12151 0.12486 0.13080 0.13213 0.13825 0.14450 0.14634 0.15166 0.16367 0.16670 0.17500 0.18585 0.19150 0.20386 0.21230 0.22381 0.22803 0.24316 0.25785 0.26832 0.27215 0.27762 0.28227 0.29639 0.30427 0.30711 0.31290 0.32308 0.32436 0.33044 0.33492 0.33958 0.35046 0.36195 0.36539 0.36892 0.37342 0.38232 0.38608 0.39053 0.39150 0.40154 0.41600 0.42187 0.43104 0.44692 0.45621 0.45832 0.47686 0.48460 0.50290 0.50607 0.52222 0.53253 0.54133 0.56695 0.58720 0.59356 0.59949 0.60873 0.62394 0.63778 0.65087 0.67678 0.68289 0.69376 0.72853 0.73792 0.75762 0.80853 0.81903 0.83012 0.85398 0.85811 0.87095 0.88577 0.89371 0.90017 0.93182 0.94882 0.95469 0.99629 0.99905 1.02401 1.02689 1.05737 1.09269 1.12524 1.13735 1.16182 1.16678 1.18787 1.20060 1.23190 1.31626 1.34864 1.37326 1.40911 1.42752 1.47897 1.54551 1.74302 1.74634 22.25989 22.36221 22.45692 22.51073 22.54315 22.56031 22.58686 22.59798 22.61868 22.67222 22.67761 22.73938 31.34614 31.51422 41.45208 41.51833 41.55725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80219 -18.79594 -18.79589 -14.20725 -14.03841 -9.98170 -9.97926 -9.97714 -9.97636 -9.95883 -9.94353 -9.94224 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85935 0.94789 0.91049 1.03022 1.09955 1.28988 0.23059 0.31311 0.45378 1.13276 0.85883 0.99075 0.93054 1.30011 0.94349 1.04242 0.41813 0.22574 0.37187 1.13276 0.85883 0.99076 0.93074 1.22259 1.01293 1.05039 0.37610 0.26347 0.37634 1.15967 0.83041 0.87904 0.74377 0.94911 0.96350 1.03120 -0.04408 0.25590 0.27789 1.15966 0.83047 0.89439 0.64651 1.00409 0.94160 0.96276 0.17725 0.04987 0.31112 1.17428 0.81427 0.72520 0.62998 0.86952 0.88622 0.90962 0.09034 0.18219 0.18014 1.17444 0.81399 0.74740 0.57512 0.86043 0.74932 0.94563 0.02201 -0.00097 0.15066 1.17426 0.81427 0.72507 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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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.267223 -0.214643 -0.214913 -0.046421 0.022288 -0.461740 -0.038035 -0.419676 -0.217212 -0.282678 -0.138686 0.273452 -0.312339 -0.343190 0.378540 -0.352162 -0.338247 0.230587 0.236954 0.255665 0.224197 0.222908 0.216728 0.256496 0.233437 0.259344 0.260371 0.287495 0.288702 0.00000 2.83356998e+00 -5.08008780e-01 1.89670679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2022 -1.2912 0.4821 7.3329 -125.8750 -93.6990 -100.8594 -2.4214 4.0585 -0.1090 -19.0639 13.1122 5.9517 -2.4214 4.0585 -0.1090 328.4074 8.0656 4.2007 3.6287 -18.2347 -8.2229 -14.8017 3.0679 -0.6880 0.1632 -9887.5279 -660.2976 -186.3877 7.4501 45.1397 18.5502 -10.3645 -115.7266 -24.3019 -1558.5409 -1501.6005 -156.0757 -10.9205 -16.1880 -17.2474 0 -798.5141478 4.803E-9 7.724E-5 -14.1735499,9.7485844,4.4249655,-1.8002507,3.0174128,-0.081041 C01 [X(C12H12N2O3)] 2.83357 -0.5080088 0.1896707 @ -0.000091219 -0.000136548 0.000027140 0.000151837 -0.000100284 -0.000036362 0.000132171 0.000065977 -0.000018212 0.000128927 0.000046502 -0.000036482 -0.000297157 -0.000015078 0.000054673 0.000060901 -0.000217098 0.000048873 0.000005837 0.000262811 -0.000089057 -0.000036766 0.000046906 0.000014973 -0.000029112 -0.000001025 -0.000020026 0.000004684 -0.000063140 -0.000008833 0.000050060 0.000155063 0.000074639 -0.000143014 0.000042609 0.000045735 0.000067083 0.000026329 -0.000035252 0.000001580 -0.000099408 -0.000035163 -0.000204495 0.000088048 0.000022901 0.000060944 -0.000097147 -0.000027755 0.000163269 0.000002307 0.000012479 -0.000010256 0.000043548 -0.000001381 0.000036552 0.000006744 0.000028963 -0.000061780 -0.000045547 -0.000020004 0.000008212 -0.000005441 -0.000012376 0.000004200 -0.000029936 0.000009147 0.000040307 -0.000026532 -0.000009682 0.000000512 0.000027185 -0.000014185 0.000006353 0.000014478 -0.000024221 -0.000014753 0.000008938 0.000026042 -0.000004778 -0.000002782 0.000017146 -0.000013942 0.000025576 0.000003266 -0.000016157 -0.000023052 0.000003014 220.13999999999993 AuxInfo=1/0/N:8,9,6,13,14,16,17,11,10,12,15,7,4,5,2,3,1/E:(4,5)(6,7)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:29OO1O1N2NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s8;s4s7;s1s9;s4;s12;s12;s5;s13s15;s14s15;s6;s6;s7;s8;s8;s9;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000239645 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:8,9,6,13,14,16,17,11,10,12,15,7,4,5,2,3,1/E:(4,5)(6,7)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:29OO1O1N2NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s8;s4s7;s1s9;s4;s12;s12;s5;s13s15;s14s15;s6;s6;s7;s8;s8;s9;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16585.inp" -scrdir="/scratch/" chk=000239645-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239645 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000312 0.000083 0.052699 0.018457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.521517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.0012903066 194 456 194 61 61 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:8,9,6,13,14,16,17,11,10,12,15,7,4,5,2,3,1/E:(4,5)(6,7)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:29OO1O1N2NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s8;s4s7;s1s9;s4;s12;s12;s5;s13s15;s14s15;s6;s6;s7;s8;s8;s9;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.088482 0.000000 9.588797 2.282884 0.000000 3.538367 6.420058 6.402388 0.000000 8.682479 1.293763 1.293618 5.699940 0.000000 2.507241 9.464284 9.376347 3.331994 8.751976 0.000000 1.486991 8.594545 8.767909 2.445128 8.001002 1.550716 0.000000 2.976924 10.945983 10.884140 4.693308 10.252469 1.549259 2.538141 0.000000 2.455540 11.312590 11.542085 5.267292 10.770478 2.517747 2.832193 1.517879 0.000000 2.375105 7.108708 7.326728 1.299813 6.525534 2.541052 1.508467 3.893455 4.249097 0.000000 1.408974 10.488331 10.952681 4.796938 10.071286 2.814573 2.440580 2.516904 1.358142 3.662151 0.000000 4.674297 5.027364 5.024812 1.415288 4.285876 4.602558 3.771305 6.039649 6.586854 2.380988 6.013695 0.000000 4.969634 4.179505 4.803930 2.484493 3.775248 5.503360 4.457399 6.901073 7.185849 3.014650 6.375074 1.426944 0.000000 5.905428 4.804950 4.177509 2.439196 3.775082 5.351509 4.815482 6.804859 7.578564 3.543774 7.176666 1.423731 2.463209 0.000000 7.265438 2.378386 2.377402 4.222922 1.477135 7.304785 6.535140 8.793064 9.318435 5.070935 8.648168 2.808746 2.427114 2.427231 0.000000 6.341380 2.775446 3.651687 3.760486 2.491789 6.814443 5.845010 8.252688 8.568213 4.377570 7.746148 2.456275 1.404690 2.838662 1.413216 0.000000 7.098208 3.654105 2.774796 3.729915 2.493317 6.687392 6.120928 8.168340 8.897750 4.755548 8.417232 2.453812 2.839148 1.403369 1.415154 2.471653 0.000000 2.754669 9.363696 9.333704 3.704384 8.696320 1.106415 2.177722 2.188644 2.887333 2.756663 3.058340 4.776497 5.557757 5.521717 7.300105 6.796322 6.759994 0.000000 3.447559 9.278035 8.934189 3.158391 8.441855 1.104434 2.173567 2.206084 3.474150 2.785335 3.870303 4.370011 5.490601 4.848932 7.010479 6.725873 6.206981 1.787995 0.000000 2.117189 8.891208 8.998905 2.617269 8.264716 2.186718 1.107358 2.774617 3.110632 2.157038 2.853549 4.005045 4.763092 4.977122 6.792626 6.147214 6.315097 3.093478 2.517851 0.000000 3.891732 11.616129 11.450687 5.488653 10.883086 2.182562 3.486025 1.106824 2.161840 4.697821 3.313237 6.770462 7.679812 7.420090 9.449099 8.987207 8.760468 2.436026 2.626825 3.828218 0.000000 3.570257 11.274748 11.107267 4.876318 10.526586 2.195329 2.932209 1.109211 2.173763 4.311098 3.164280 6.270074 7.227533 6.947814 9.056700 8.582206 8.345078 3.093173 2.457024 2.738247 1.771640 0.000000 3.420449 12.382332 12.634152 6.357742 11.857518 3.520934 3.921619 2.268119 1.094460 5.338503 2.110098 7.680410 8.256593 8.667504 10.408230 9.638320 9.990190 3.806945 4.414821 4.119317 2.538382 2.736481 0.000000 2.517409 6.837930 7.272719 2.126634 6.386173 3.068615 2.221786 4.409904 4.564363 1.109328 3.809795 2.692085 2.913015 3.902627 5.008263 4.177846 4.916234 2.887454 3.482321 3.086895 5.105142 5.030067 5.609754 0.000000 2.059257 10.917212 11.574506 5.590747 10.615631 3.885428 3.378283 3.540180 2.175603 4.429049 1.093152 6.714729 6.880927 7.963831 9.232776 8.213915 9.140240 4.012006 4.951395 3.746207 4.241505 4.149628 2.501855 4.413726 0.000000 4.365604 4.843216 5.777599 2.725549 4.660947 5.384722 4.161961 6.670296 6.727419 2.855505 5.766292 2.185362 1.095294 3.452937 3.424887 2.172072 3.934041 5.434108 5.583006 4.496584 7.509893 7.048748 7.759188 2.605585 6.136472 0.000000 6.069357 5.783376 4.851305 2.638016 4.667532 5.088113 4.798643 6.475622 7.432460 3.762485 7.224636 2.171856 3.446327 1.093814 3.428986 3.932063 2.177746 5.347995 4.391503 4.875492 7.014937 6.517547 8.496759 4.307194 8.110968 4.344754 0.000000 6.857609 2.427325 3.971745 4.666288 2.687195 7.614803 6.561925 9.016501 9.189612 5.126482 8.254399 3.459059 2.187754 3.931288 2.168640 1.093148 3.450441 7.546199 7.630782 6.888670 9.772220 9.391668 10.232520 4.785792 8.599173 2.530835 5.024766 0.000000 8.053036 3.974551 2.428136 4.622733 2.689754 7.414030 6.988608 8.880229 9.722595 5.685686 9.334997 3.455650 3.931540 2.186070 2.170730 3.450254 1.092857 7.487908 6.815772 7.149705 9.403609 9.008794 10.807448 5.887965 10.105404 5.026427 2.540613 4.333231 0.000000 C12H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:8,9,6,13,14,16,17,11,10,12,15,7,4,5,2,3,1/E:(4,5)(6,7)(15,16)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:29OO1O1N2NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s8;s4s7;s1s9;s4;s12;s12;s5;s13s15;s14s15;s6;s6;s7;s8;s8;s9;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9100010 0.1439531 0.1357440 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= 8001 NPrTT= 41434 LenC2= 6671 LenP2D= 21984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.147526117076 -798.194306198938 -0.046780081862 -791.868468774251 6.325837424686 -798.122358291820 -6.253889517569 -797.023308182076 1.099050109744 -798.492286785213 -1.468978603137 -798.501521673795 -0.009234888582 -798.512636860509 -0.011115186714 -798.513378074712 -0.000741214203 -798.514058132553 -0.000680057842 -798.514165346401 -0.000107213847 -798.514177042535 -0.000011696135 -798.514160150533 0.000016892002 -798.514142881523 0.000017269011 -798.514164761571 -0.000021880048 -798.514165566999 -0.000000805428 -798.514165590600 -0.000000023601 -798.514165647835 -0.000000057234 -798.514165676818 -0.000000028983 -798.514165678223 -0.000000001405 -798.514165678380 -0.000000000158 -798.514165678412 -0.000000000032 -798.514165678433 -0.000000000021 -798.514165678 23 7.948081599122e+02 -4.001165157015e+03 1.338841541117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614141. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 9.44D+02 2.35D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 6.33D+02 6.03D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.35D+00 1.26D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 1.13D-03 5.04D-03. 65 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 2.28D-07 4.78D-05. 15 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 3.38D-11 8.04D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 6.68D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.097 -3.874 149.448 5.513 -3.371 77.257 534.649 -13.303 370.906 22.250 -15.402 129.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.300S Sun Feb 4 14:02:39 2018 -18.80220 -18.79594 -18.79589 -14.20725 -14.03841 -9.98170 -9.97926 -9.97714 -9.97636 -9.95883 -9.94353 -9.94224 -9.93995 -9.93710 -9.92397 -9.92022 -9.90681 -1.10440 -0.97759 -0.94888 -0.89429 -0.81678 -0.75491 -0.74130 -0.71912 -0.71289 -0.65950 -0.61779 -0.59426 -0.58743 -0.56413 -0.53380 -0.51592 -0.49584 -0.47743 -0.46488 -0.46267 -0.45690 -0.43459 -0.42616 -0.42499 -0.42054 -0.40873 -0.39755 -0.39498 -0.38331 -0.37009 -0.35630 -0.34670 -0.34154 -0.32440 -0.31052 -0.30541 -0.28346 -0.26937 -0.26696 -0.25857 -0.25360 -0.23457 -0.22539 -0.20016 -0.13737 -0.09395 -0.06913 -0.03473 -0.01745 0.04575 0.05667 0.07665 0.08544 0.09367 0.09966 0.10364 0.10515 0.12151 0.12485 0.13080 0.13212 0.13825 0.14449 0.14634 0.15165 0.16366 0.16669 0.17500 0.18585 0.19150 0.20386 0.21231 0.22381 0.22803 0.24315 0.25784 0.26832 0.27215 0.27762 0.28228 0.29639 0.30428 0.30711 0.31292 0.32307 0.32436 0.33043 0.33491 0.33957 0.35043 0.36197 0.36539 0.36892 0.37341 0.38231 0.38608 0.39051 0.39148 0.40154 0.41600 0.42186 0.43104 0.44689 0.45621 0.45832 0.47686 0.48460 0.50290 0.50606 0.52222 0.53253 0.54133 0.56695 0.58720 0.59355 0.59948 0.60872 0.62395 0.63778 0.65086 0.67678 0.68287 0.69376 0.72853 0.73793 0.75762 0.80853 0.81902 0.83011 0.85397 0.85810 0.87094 0.88577 0.89371 0.90017 0.93182 0.94882 0.95470 0.99630 0.99904 1.02398 1.02691 1.05738 1.09269 1.12524 1.13734 1.16182 1.16677 1.18786 1.20060 1.23189 1.31625 1.34865 1.37325 1.40911 1.42751 1.47897 1.54551 1.74303 1.74633 22.25989 22.36220 22.45692 22.51073 22.54315 22.56031 22.58686 22.59798 22.61868 22.67222 22.67761 22.73938 31.34614 31.51422 41.45208 41.51833 41.55725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.267242 -0.214645 -0.214919 -0.046383 0.022300 -0.461659 -0.038020 -0.419735 -0.217226 -0.282728 -0.138687 0.273432 -0.312294 -0.343228 0.378569 -0.352250 -0.338166 0.230574 0.236942 0.255663 0.224204 0.222925 0.216732 0.256497 0.233444 0.259330 0.260386 0.287506 0.288678 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 16 17 O O O N N C C C C C C C C C C C C -0.267242 -0.214645 -0.214919 -0.046383 0.022300 0.005857 0.217643 0.027394 -0.000494 -0.026231 0.094757 0.273432 -0.052964 -0.082842 0.378569 -0.064744 -0.049488 0.00000 -2.83455956e+00 5.10063674e-01 1.67431712e-01 3.00097498e+02 -3.87414470e+00 1.49447949e+02 5.51253394e+00 -3.37147569e+00 7.72565781e+01 -4.0877 -0.0003 0.0004 0.0007 4.6406 7.6159 23.4560 36.7428 44.6982 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 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2365 36.6319 44.4652 67.8006 83.5061 100.4228 152.1638 192.9402 210.9156 224.0826 296.0018 308.9792 385.3194 402.2342 413.6865 452.1961 473.5286 496.7327 507.2175 521.9652 539.5143 626.6207 631.2903 668.3091 720.0003 738.3210 752.1582 761.6837 807.3652 835.4627 849.2068 860.2637 871.0017 900.9277 915.3065 936.8665 980.3616 988.2486 990.3920 998.1591 1027.5829 1047.8164 1078.1059 1092.9623 1106.6861 1130.8566 1166.6002 1170.4365 1202.2608 1211.4372 1221.2193 1228.2380 1267.0688 1289.2441 1291.7042 1322.0123 1332.6466 1351.2050 1359.3129 1366.9048 1390.3989 1426.5588 1454.8712 1463.6786 1473.7590 1579.7754 1602.6549 1655.5544 1660.6229 2970.8686 2984.2574 3000.3179 3010.4491 3028.5783 3073.8419 3148.8400 3151.9701 3165.0432 3182.9155 3188.1322 3188.7093 4.2783 6.6243 5.2517 7.3261 5.0866 4.5682 6.4615 3.0196 5.8495 3.1652 3.3655 5.0173 7.9157 2.8227 2.9691 3.5019 5.3094 5.5502 3.3300 5.2940 3.5574 7.1682 7.5370 4.5060 1.3513 4.3284 3.6843 2.8582 5.9061 1.2707 3.2193 1.7937 2.8396 2.4653 1.3279 1.9522 1.3333 1.7101 1.6663 2.8234 3.0178 2.1087 1.7953 3.2319 1.2720 3.0672 1.2923 1.3471 1.9845 1.8056 4.1854 1.3401 1.2724 1.2763 1.1944 1.4095 1.3430 4.1831 1.7958 1.6504 7.3250 4.4648 1.0842 1.0936 2.5045 7.8485 6.6138 6.3479 8.6969 1.0638 1.0882 1.0685 1.0813 1.0930 1.1031 1.0902 1.0864 1.0895 1.0950 1.1012 1.0967 0.0014 0.0052 0.0061 0.0198 0.0209 0.0271 0.0881 0.0662 0.1533 0.0936 0.1737 0.2822 0.6924 0.2691 0.2994 0.4219 0.7014 0.8069 0.5048 0.8498 0.6101 1.6583 1.7697 1.1858 0.4127 1.3902 1.2281 0.9770 2.2683 0.5226 1.3679 0.7821 1.2692 1.1790 0.6555 1.0095 0.7550 0.9840 0.9630 1.6574 1.8774 1.3640 1.2295 2.2747 0.9178 2.3110 1.0362 1.0873 1.6901 1.5612 3.6777 1.1911 1.2036 1.2499 1.1742 1.4514 1.4052 4.4998 1.9550 1.8169 8.3433 5.3534 1.3521 1.3804 3.2050 11.5406 10.0087 10.2510 14.1304 5.5317 5.7102 5.6668 5.7735 5.9065 6.1410 6.3686 6.3593 6.4306 6.5363 6.5946 6.5703 1.1320 0.5721 0.8655 0.4162 1.3738 7.4954 2.7267 3.0216 6.7334 8.1487 6.9176 1.4379 1.6204 6.4936 4.7122 25.5715 13.6205 3.5267 2.4792 2.1314 20.0837 1.0653 29.8336 25.5993 46.8958 7.8422 7.0059 4.3570 27.8919 3.9219 14.9962 66.4583 15.9723 13.5767 0.5227 40.4672 3.6495 9.8919 14.7400 2.5323 134.0971 51.1785 38.4753 24.1533 20.3317 57.7496 23.3532 97.4375 14.9411 105.4826 460.8686 18.3390 1.0915 1.0837 2.2827 2.1617 0.1230 48.9933 47.3128 6.5537 27.8895 20.9653 7.3406 8.5480 15.0211 13.6005 208.1940 105.9501 108.8342 43.0146 14.8582 9.0050 17.2564 36.7680 28.0167 3.7061 3.7159 2.2314 1.0613 31.7170 2.8656 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.03 0.17 0.03 0.02 -0.15 -0.03 0.03 0.14 -0.01 -0.03 0.02 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