Gaussian 09 GINC-KIMIK2074 CBGUSER 000296091 EM64L-G09RevD.01 17-Apr-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 190.13389999999993 0 1 AuxInfo=1/0/N:11,15,9,10,8,7,13,6,14,4,5,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s4;s7s8;s6;s1s3;s12;s2s13;s14;s7;s3;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7327.inp" -scrdir="/scratch/" chk=000296091.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 000296091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 13 14 15 15 15 12 14 5 12 17 5 6 9 7 8 11 10 16 10 18 19 20 21 22 23 24 25 13 14 26 27 15 28 29 30 1.2162 1.2137 1.4354 1.3955 1.0437 1.4197 1.4092 1.4967 1.4035 1.4041 1.4965 1.3946 1.0946 1.3943 1.0873 1.1024 1.0994 1.1001 1.0896 1.0995 1.0992 1.0976 1.5268 1.5125 1.1148 1.1147 1.4945 1.1013 1.1025 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 5 5 12 5 5 6 3 3 4 4 4 8 5 5 10 6 6 10 4 4 4 19 19 20 7 7 8 6 6 6 23 23 24 1 1 3 12 12 12 14 14 26 2 2 13 14 14 14 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 17 17 6 9 9 4 7 7 8 11 11 10 16 16 10 18 18 19 20 21 20 21 21 8 22 22 23 24 25 24 25 25 3 13 13 14 26 27 26 27 27 13 15 15 28 29 30 29 30 30 126.228 114.9473 118.2634 118.4569 121.8829 119.6602 118.1438 121.0054 120.8392 120.3063 120.6217 119.0719 119.5708 120.4077 120.0205 120.341 119.8682 119.7908 113.9983 110.9729 111.1199 106.9907 105.8781 107.5206 120.4789 119.5056 120.0155 111.1923 111.3406 112.5821 107.3931 107.0215 107.0291 124.7698 120.307 114.8728 116.2135 108.2896 106.8698 108.8589 111.6573 104.2407 121.492 122.4691 116.0279 111.4315 111.3355 112.6522 106.7817 106.9846 107.3401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 17 5 5 17 17 6 6 9 9 5 5 9 9 5 5 5 6 6 6 3 3 4 4 4 4 11 11 4 4 4 8 8 8 5 5 16 16 6 6 18 18 1 1 1 3 3 3 12 12 26 26 27 27 2 2 2 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 12 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 4 7 1 13 1 13 3 7 3 7 8 11 8 11 19 20 21 19 20 21 10 16 10 16 10 18 10 18 23 24 25 23 24 25 8 22 8 22 7 22 7 22 14 26 27 14 26 27 2 15 2 15 2 15 28 29 30 28 29 30 167.7008 -13.5277 -3.5011 175.2704 3.5677 -179.0201 174.5086 -8.0792 177.7806 -0.993 -2.1606 179.0658 0.6962 -179.4408 -179.3613 0.5018 -8.4241 112.4541 -127.9626 171.6354 -67.4865 52.0969 -178.1366 2.2302 0.6017 -179.0315 -0.0158 179.8546 -179.881 -0.0105 -62.2777 57.4377 177.6373 117.587 -122.6976 -2.498 0.1012 -179.9627 179.7359 -0.328 -0.3946 179.6696 179.7349 -0.2009 -138.1783 98.9886 -12.7865 44.2838 -78.5493 169.6757 -45.0313 136.1504 77.5036 -101.3146 -167.9563 13.2255 113.8543 -5.2445 -125.8901 -67.3401 173.5611 52.9155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6623 LenP2D= 22032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.83D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00160 0.00300 0.00625 0.00794 0.00986 0.01513 0.01552 0.01730 0.01885 0.01996 0.02051 0.02094 0.02140 0.02164 0.02259 0.02668 0.03176 0.04159 0.04609 0.06244 0.07009 0.07117 0.07186 0.07250 0.07304 0.07470 0.10713 0.14569 0.15175 0.15834 0.15959 0.15999 0.16001 0.16003 0.16031 0.16058 0.16095 0.16127 0.16182 0.16380 0.17165 0.22096 0.22686 0.23371 0.23521 0.23895 0.24896 0.24997 0.25234 0.25352 0.28461 0.30346 0.31500 0.32050 0.32117 0.32748 0.32931 0.33254 0.33455 0.33483 0.33663 0.33733 0.33780 0.33820 0.33928 0.34194 0.34353 0.34532 0.34926 0.35330 0.37683 0.41145 0.41351 0.42881 0.44401 0.45002 0.46325 0.47549 0.49866 0.52544 0.62009 0.80723 0.97721 RFO step: Lambda=-2.57325486D-08. 1 2 3 0.00129257 0.00000190 0.00000000 0.00000182 0.00000010 0.00000010 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 A51 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 2.39532 2.39613 2.69881 2.61053 1.95322 2.70750 2.69164 2.87678 2.68141 2.68114 2.87654 2.66107 2.06186 2.66485 2.07157 2.09329 2.09425 2.07817 2.07046 2.09125 2.09119 2.08464 2.93763 2.88886 2.09985 2.08162 2.86381 2.09305 2.07963 2.08995 2.24446 2.04898 1.98758 2.07365 2.08926 2.12027 2.04334 2.12520 2.11463 2.08630 2.12100 2.07589 2.07850 2.08449 2.12020 2.10977 2.07947 2.09395 1.95684 1.95121 1.94828 1.86579 1.86888 1.86751 2.10352 2.08409 2.09558 1.95495 1.95441 1.92861 1.86960 1.87611 1.87624 2.20550 2.07522 2.00171 2.06368 1.86157 1.86142 1.86753 1.93851 1.86029 2.12079 2.11957 2.04282 1.91101 1.93038 1.93413 1.90616 1.86049 1.92020 3.12234 -0.02235 0.05637 -3.08832 0.00703 3.10621 3.07521 -0.10880 3.13884 0.00032 0.00108 -3.13744 0.00051 -3.14021 3.13819 -0.00252 -1.03614 1.05886 -3.13305 2.10939 -2.07879 0.01248 -3.13884 0.00480 -0.00047 -3.14001 -0.00120 3.14072 3.13954 -0.00173 -1.05402 1.04681 3.13789 2.08845 -2.09391 -0.00283 -0.00022 -3.14131 3.13928 -0.00181 0.00106 -3.14104 -3.14086 0.00023 -2.56023 1.62025 -0.36263 0.62038 -1.48233 2.81797 -0.71189 2.43582 1.38775 -1.74773 -2.87162 0.27609 1.96720 -0.13420 -2.26857 -1.18051 3.00128 0.86692 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00007 0.00001 -0.00002 0.00007 -0.00003 0.00005 0.00000 0.00004 0.00006 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00007 0.00009 0.00001 -0.00002 0.00000 -0.00007 0.00000 0.00008 0.00008 -0.00004 -0.00004 0.00000 0.00013 -0.00013 0.00003 0.00002 -0.00005 0.00005 0.00000 -0.00005 0.00004 -0.00001 -0.00003 -0.00005 -0.00001 0.00006 0.00003 0.00011 -0.00014 0.00007 -0.00010 0.00003 0.00001 -0.00006 0.00005 -0.00012 0.00009 -0.00003 0.00002 -0.00005 0.00008 -0.00002 0.00004 -0.00003 -0.00006 0.00007 0.00002 -0.00009 0.00002 0.00005 -0.00003 0.00007 -0.00004 0.00031 0.00000 -0.00033 0.00028 -0.00005 -0.00019 -0.00069 -0.00063 -0.00061 -0.00055 0.00004 -0.00007 -0.00004 -0.00015 -0.00019 -0.00025 -0.00003 -0.00009 0.00015 0.00014 -0.00001 -0.00002 -0.00018 0.00001 0.00002 -0.00002 0.00017 0.00019 0.00005 0.00015 0.00011 0.00021 0.00009 0.00007 0.00009 0.00007 -0.00262 -0.00260 -0.00245 -0.00262 -0.00261 -0.00246 0.00013 -0.00001 0.00003 -0.00011 -0.00023 -0.00009 -0.00021 -0.00007 0.00042 0.00053 0.00043 0.00053 0.00063 0.00053 -0.00061 -0.00040 -0.00063 -0.00042 -0.00062 -0.00040 0.00349 0.00295 0.00342 0.00328 0.00274 0.00321 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00006 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00007 -0.00003 0.00000 0.00004 0.00006 -0.00001 -0.00004 0.00001 0.00003 0.00008 0.00000 -0.00004 0.00004 -0.00002 -0.00006 0.00000 -0.00033 -0.00002 -0.00035 0.00014 0.00020 0.00016 0.00022 -0.00023 0.00010 -0.00042 -0.00009 0.00011 -0.00017 0.00030 0.00002 -0.00027 -0.00036 -0.00035 -0.00047 -0.00055 -0.00054 0.00021 0.00020 -0.00014 -0.00015 -0.00029 -0.00013 -0.00002 0.00015 0.00011 0.00011 0.00008 -0.00017 -0.00017 -0.00020 -0.00004 0.00003 -0.00003 0.00004 0.00026 0.00019 0.00009 0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00004 -0.00001 -0.00011 -0.00015 -0.00016 -0.00020 -0.00011 -0.00016 0.00074 0.00063 0.00074 0.00078 0.00068 0.00079 0.00004 -0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00004 0.00000 -0.00005 0.00005 0.00001 -0.00002 -0.00001 -0.00007 0.00000 0.00009 0.00008 -0.00008 -0.00001 0.00000 0.00011 -0.00011 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00002 0.00010 -0.00010 0.00002 -0.00006 0.00002 0.00001 -0.00004 0.00004 -0.00012 0.00011 -0.00003 0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00005 -0.00013 0.00004 0.00003 -0.00005 0.00008 0.00003 -0.00007 0.00008 -0.00001 0.00039 0.00001 -0.00037 0.00032 -0.00007 -0.00026 -0.00069 -0.00096 -0.00063 -0.00090 0.00018 0.00012 0.00012 0.00006 -0.00042 -0.00014 -0.00045 -0.00017 0.00026 -0.00003 0.00029 0.00000 -0.00045 -0.00035 -0.00033 -0.00049 -0.00038 -0.00036 0.00026 0.00035 -0.00003 0.00006 -0.00020 -0.00006 0.00007 0.00022 -0.00251 -0.00250 -0.00237 -0.00279 -0.00278 -0.00266 0.00008 0.00002 -0.00001 -0.00007 0.00003 0.00009 -0.00012 -0.00006 0.00043 0.00054 0.00047 0.00048 0.00059 0.00052 -0.00072 -0.00055 -0.00079 -0.00062 -0.00073 -0.00056 0.00423 0.00358 0.00416 0.00406 0.00342 0.00399 2.39536 2.39609 2.69877 2.61053 1.95320 2.70751 2.69163 2.87680 2.68142 2.68117 2.87658 2.66108 2.06186 2.66485 2.07157 2.09327 2.09426 2.07814 2.07047 2.09131 2.09114 2.08464 2.93758 2.88890 2.09986 2.08160 2.86380 2.09298 2.07963 2.09004 2.24454 2.04890 1.98757 2.07365 2.08936 2.12016 2.04335 2.12522 2.11461 2.08632 2.12100 2.07586 2.07852 2.08446 2.12020 2.10974 2.07946 2.09398 1.95687 1.95131 1.94817 1.86581 1.86882 1.86753 2.10353 2.08405 2.09561 1.95483 1.95452 1.92858 1.86961 1.87608 1.87629 2.20548 2.07528 2.00167 2.06356 1.86161 1.86145 1.86748 1.93859 1.86033 2.12072 2.11965 2.04280 1.91140 1.93038 1.93376 1.90648 1.86043 1.91994 3.12165 -0.02331 0.05574 -3.08922 0.00721 3.10634 3.07533 -0.10873 3.13842 0.00018 0.00063 -3.13761 0.00076 -3.14024 3.13848 -0.00252 -1.03660 1.05851 -3.13338 2.10890 -2.07917 0.01212 -3.13858 0.00515 -0.00050 -3.13995 -0.00140 3.14066 3.13961 -0.00151 -1.05653 1.04432 3.13552 2.08566 -2.09669 -0.00548 -0.00013 -3.14129 3.13928 -0.00188 0.00109 -3.14094 -3.14098 0.00017 -2.55980 1.62079 -0.36216 0.62085 -1.48174 2.81849 -0.71261 2.43527 1.38696 -1.74835 -2.87235 0.27553 1.97143 -0.13062 -2.26440 -1.17645 3.00469 0.87091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.006892 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.576375e-08 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 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 13 14 15 15 15 12 14 5 12 17 5 6 9 7 8 11 10 16 10 18 19 20 21 22 23 24 25 13 14 26 27 15 28 29 30 1.2676 1.268 1.4281 1.3814 1.0336 1.4327 1.4244 1.5223 1.4189 1.4188 1.5222 1.4082 1.0911 1.4102 1.0962 1.1077 1.1082 1.0997 1.0956 1.1066 1.1066 1.1031 1.5545 1.5287 1.1112 1.1015 1.5155 1.1076 1.1005 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 5 5 12 5 5 6 3 3 4 4 4 8 5 5 10 6 6 10 4 4 4 19 19 20 7 7 8 6 6 6 23 23 24 1 1 3 12 12 12 14 14 26 2 2 13 14 14 14 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 17 17 6 9 9 4 7 7 8 11 11 10 16 16 10 18 18 19 20 21 20 21 21 8 22 22 23 24 25 24 25 25 3 13 13 14 26 27 26 27 27 13 15 15 28 29 30 29 30 30 128.598 117.3978 113.8799 118.8116 119.7055 121.4824 117.075 121.7653 121.1595 119.5361 121.5243 118.9396 119.0892 119.4324 121.4783 120.8808 119.1446 119.9746 112.1189 111.7959 111.6279 106.9021 107.0787 107.0004 120.5229 119.4095 120.0676 112.0105 111.9794 110.5013 107.1204 107.4929 107.5006 126.366 118.9011 114.6898 118.2402 106.6604 106.6515 107.0015 111.0683 106.5869 121.5121 121.4423 117.0447 109.493 110.6025 110.8176 109.2151 106.5985 110.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 17 17 5 5 17 17 6 6 9 9 5 5 9 9 5 5 5 6 6 6 3 3 4 4 4 4 11 11 4 4 4 8 8 8 5 5 16 16 6 6 18 18 1 1 1 3 3 3 12 12 26 26 27 27 2 2 2 13 13 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 5 5 5 5 12 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 4 7 4 7 1 13 1 13 3 7 3 7 8 11 8 11 19 20 21 19 20 21 10 16 10 16 10 18 10 18 23 24 25 23 24 25 8 22 8 22 7 22 7 22 14 26 27 14 26 27 2 15 2 15 2 15 28 29 30 28 29 178.8969 -1.2805 3.2296 -176.9479 0.403 177.973 176.1965 -6.2336 179.8422 0.0185 0.0618 -179.7619 0.029 -179.9207 179.8053 -0.1444 -59.3666 60.6684 -179.5107 120.8591 -119.1059 0.715 -179.8423 0.275 -0.0269 -179.9096 -0.0687 179.9499 179.8823 -0.0991 -60.3909 59.9779 179.7881 119.6591 -119.9721 -0.1619 -0.0125 -179.9839 179.8676 -0.1037 0.0608 -179.9681 -179.9579 0.0132 -146.6901 92.8337 -20.7774 35.5449 -84.9313 161.4576 -40.7882 139.5622 79.512 -100.1376 -164.5316 15.8189 112.712 -7.6892 -129.9792 -67.6382 171.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:11,15,9,10,8,7,13,6,14,4,5,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s4;s7s8;s6;s1s3;s12;s2s13;s14;s7;s3;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.142111 0.000000 2.315662 2.759054 0.000000 4.332361 4.359573 2.449169 0.000000 2.942443 3.989762 1.435411 1.419705 0.000000 5.290916 5.754993 3.732806 1.409173 2.430618 0.000000 2.823130 5.173605 2.471003 2.455278 1.403529 2.810948 0.000000 5.214205 6.623151 4.229334 2.440122 2.794473 1.404104 2.421019 0.000000 5.120680 3.758167 2.887710 1.496713 2.549584 2.512637 3.835813 3.805836 0.000000 4.151838 6.376614 3.739403 2.819557 2.417955 2.427644 1.394550 1.394297 4.316101 0.000000 6.725619 6.583516 4.973392 2.524621 3.813384 1.496522 4.307147 2.500626 2.912158 3.787775 0.000000 1.216211 2.983437 1.395479 3.764534 2.524958 4.946819 2.996687 5.192435 4.255371 4.387768 6.274251 0.000000 2.384163 2.382944 2.463861 4.883506 3.846486 6.193132 4.503400 6.610907 4.977844 5.890687 7.398408 1.526761 0.000000 3.599359 1.213687 2.953432 5.025466 4.329096 6.409265 5.285221 7.081661 4.710695 6.601152 7.410657 2.580420 1.512468 0.000000 4.591410 2.377850 4.380818 6.420674 5.722053 7.784368 6.591515 8.436231 6.047691 7.911557 8.754941 3.796527 2.550476 1.494520 0.000000 2.111745 5.348513 2.712431 3.448064 2.173277 3.905491 1.094570 3.411596 4.720504 2.161072 5.401620 2.691893 4.190025 5.208451 6.409490 0.000000 3.216372 2.009277 1.043728 2.564426 2.100855 3.966201 3.371162 4.753122 2.411645 4.516371 4.975265 2.101455 2.579279 2.572850 4.042821 3.738120 0.000000 6.212607 7.680088 5.316593 3.423668 3.881790 2.162045 3.403311 1.087332 4.673396 2.152399 2.697589 6.259502 7.691908 8.161082 9.505735 4.304216 5.822054 0.000000 4.728398 2.681903 2.462080 2.190355 2.707083 3.454920 4.104219 4.625382 1.102427 4.878146 4.003984 3.703127 4.150691 3.699716 5.007699 4.802191 1.679228 5.578248 0.000000 5.816756 4.321153 3.547035 2.151008 3.228404 2.878570 4.444918 4.192292 1.099425 4.821754 2.970943 4.919859 5.549962 5.317056 6.682363 5.342151 3.000335 4.960609 1.769868 0.000000 5.859338 4.259080 3.732352 2.153323 3.318649 2.778291 4.502767 4.118377 1.100059 4.812484 2.770879 5.034783 5.729364 5.272983 6.474692 5.426826 3.258004 4.851587 1.757573 1.773996 0.000000 4.572729 7.300000 4.618911 3.909192 3.404310 3.414769 2.151487 2.156709 5.405697 1.089646 4.656490 5.047944 6.569854 7.410531 8.666307 2.478840 5.477685 2.479601 5.949646 5.891952 5.879400 0.000000 7.026524 6.471250 5.218358 2.861173 4.189926 2.153646 4.822700 3.218592 2.905690 4.425647 1.099522 6.510923 7.546814 7.363138 8.608711 5.896936 5.109738 3.438213 3.924309 3.150438 2.355168 5.313740 0.000000 7.103329 6.588478 5.165333 2.831430 4.166314 2.155245 4.824872 3.249914 2.849125 4.450811 1.099203 6.527334 7.524821 7.493868 8.872830 5.901535 5.014281 3.488210 3.932247 2.496688 2.846151 5.350770 1.771936 0.000000 7.436999 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7.281853 8.925833 6.183277 8.545850 8.959143 4.653405 3.496476 2.155905 1.102458 7.224304 4.479133 9.977989 5.110222 6.785061 6.475312 9.367524 8.704319 9.031919 10.005235 4.012474 3.697718 1.768999 0.000000 4.967739 3.145349 4.995872 7.185219 6.398455 8.563750 7.198235 9.168131 6.846343 8.561948 9.578969 4.255543 2.806404 2.168973 1.098373 6.910746 4.702035 10.249796 5.800716 7.387092 7.368990 9.270817 9.509091 9.639572 10.590958 3.093640 2.640093 1.768040 1.773032 0.000000 1.1813469 0.3316095 0.2654801 -9.93834 -9.92437 -9.91307 -9.90457 -9.90125 -9.89121 -9.88747 -9.88446 -9.88402 -9.88126 -1.00888 -0.98011 -0.85429 -0.77464 -0.73112 -0.70458 -0.69270 -0.67041 -0.62989 -0.60563 -0.56885 -0.52920 -0.51427 -0.49492 -0.47314 -0.45151 -0.44251 -0.42923 -0.41666 -0.40775 -0.40074 -0.39200 -0.37850 -0.37046 -0.36235 -0.35829 -0.35510 -0.35098 -0.34705 -0.34302 -0.33676 -0.33247 -0.30888 -0.29890 -0.28824 -0.26184 -0.23194 -0.20971 -0.20368 -0.18599 -0.07932 -0.03940 -0.02072 0.00885 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0.51433 0.25062 0.49664 0.23567 0.50173 0.23925 0.50297 0.24288 0.50537 0.23617 0.50647 0.24293 2.1568 2.4838 -0.4727 3.3234 -65.8202 -95.3133 -89.0843 1.1263 -3.1592 -0.6602 17.5858 -11.9074 -5.6784 1.1263 -3.1592 -0.6602 83.5121 -40.9234 37.2000 -27.8848 -0.9416 15.2191 20.2875 -8.1853 16.2121 0.0673 -3547.8057 -1194.6563 -205.7207 -26.6461 85.3413 -72.6557 -47.1998 122.8923 -43.4080 -878.5249 -713.4744 -229.6243 -16.7252 52.7519 -44.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:11,15,9,10,8,7,13,6,14,4,5,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s4;s7s8;s6;s1s3;s12;s2s13;s14;s7;s3;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292773 0.000000 2.364651 2.769808 0.000000 4.431866 4.289485 2.440291 0.000000 3.025487 3.979891 1.428147 1.432745 0.000000 5.424064 5.695159 3.743966 1.424353 2.459376 0.000000 2.922205 5.208106 2.487289 2.483940 1.418939 2.853576 0.000000 5.347409 6.597157 4.241813 2.456468 2.814344 1.418799 2.447176 0.000000 5.168821 3.574004 2.837606 1.522327 2.555758 2.571192 3.868832 3.864417 0.000000 4.276157 6.394827 3.759018 2.844891 2.437050 2.460770 1.408180 1.410180 4.366932 0.000000 6.885795 6.517852 5.011840 2.571604 3.871672 1.522198 4.375148 2.533806 3.015268 3.840996 0.000000 1.267551 3.061005 1.381434 3.768707 2.531709 4.981232 3.039696 5.238315 4.196684 4.444093 6.330046 0.000000 2.434720 2.443572 2.473648 4.872327 3.863697 6.213789 4.572632 6.660499 4.866716 5.967666 7.427368 1.554525 0.000000 3.727989 1.267978 2.964595 5.008615 4.348734 6.415808 5.352118 7.118378 4.586473 6.669382 7.420519 2.646212 1.528718 0.000000 4.774346 2.430872 4.412594 6.435887 5.774877 7.826376 6.699318 8.516388 5.946484 8.026799 8.793948 3.902985 2.596221 1.515464 0.000000 2.187366 5.402791 2.719776 3.465123 2.173803 3.944533 1.091090 3.443919 4.729003 2.185874 5.466222 2.734970 4.274958 5.286898 6.531921 0.000000 3.220250 1.910344 1.033600 2.581578 2.113401 4.000295 3.396328 4.785502 2.373745 4.549347 5.040080 2.032914 2.496535 2.463028 3.943470 3.741310 0.000000 6.360129 7.654665 5.337978 3.445816 3.910572 2.174774 3.438358 1.096228 4.743068 2.176009 2.715229 6.317999 7.753284 8.205442 9.595628 4.350145 5.862570 0.000000 5.110118 2.906682 2.816953 2.194180 2.884383 3.317714 4.232038 4.524315 1.107723 4.887289 3.786004 4.055267 4.534378 3.983759 5.208359 4.972141 2.162664 5.430595 0.000000 5.135269 3.302562 2.831395 2.190544 2.888359 3.304570 4.230909 4.511547 1.108228 4.879174 3.767771 4.079999 4.540570 4.300238 5.698604 4.974836 2.225660 5.415183 1.780181 0.000000 6.237390 4.463528 3.927310 2.181961 3.477822 2.678464 4.664206 4.092063 1.099718 4.894659 2.514321 5.293010 5.943947 5.565050 6.861081 5.615638 3.458349 4.779919 1.775374 1.774884 0.000000 4.702846 7.341936 4.649458 3.940526 3.429888 3.451479 2.167635 2.176521 5.462564 1.095641 4.709885 5.122147 6.674244 7.503808 8.812380 2.516048 5.517128 2.506813 5.962604 5.953904 5.971567 0.000000 7.238153 6.388408 5.252585 2.913288 4.257100 2.191890 4.909606 3.276841 3.003896 4.504747 1.106639 6.589769 7.580826 7.370136 8.644482 5.980423 5.141940 3.485847 3.507768 3.917622 2.330363 5.397496 0.000000 7.243569 6.558167 5.247384 2.910117 4.254116 2.191479 4.907838 3.278327 2.996061 4.504720 1.106609 6.590314 7.565708 7.525520 8.926726 5.978951 5.153125 3.489507 3.922420 3.477121 2.328884 5.398143 1.780517 0.000000 7.570205 7.569318 5.888248 3.477184 4.629603 2.170304 4.850702 2.603443 4.103509 4.012641 1.103142 7.149463 8.344270 8.425390 9.803250 5.922091 6.026423 2.315054 4.854516 4.833500 3.606999 4.683305 1.781987 1.782050 0.000000 2.942824 2.865599 2.911309 5.181763 4.244933 6.514325 4.967380 6.990027 5.103818 6.330821 7.684326 2.154478 1.111194 2.136615 3.149790 4.691564 2.868664 8.072244 4.945828 4.550108 6.149540 7.038118 7.937152 7.677192 8.608140 0.000000 2.513855 3.325932 3.345099 5.776929 4.646255 7.064479 5.126015 7.371705 5.885231 6.531701 8.344603 2.147396 1.101543 2.181987 2.653378 4.622917 3.514557 8.448960 5.500052 5.622203 6.968798 7.113995 8.492276 8.553030 9.219297 1.773977 0.000000 4.678622 3.101169 4.651819 6.698805 5.934015 8.029063 6.704906 8.599191 6.381303 8.018639 9.065314 4.010789 2.918807 2.154904 1.107594 6.446266 4.355808 9.660102 5.583976 6.294864 7.314567 8.726339 8.882593 9.325318 10.024341 3.713535 2.668874 0.000000 5.720810 2.568560 5.014908 6.767148 6.315115 8.148163 7.366830 8.973996 6.057562 8.633081 8.960420 4.747371 3.527183 2.163659 1.100491 7.324570 4.367959 10.032658 5.226133 5.824192 6.854512 9.484818 8.700069 9.049786 10.003483 3.997589 3.730394 1.800045 0.000000 5.057435 3.206332 5.002836 7.167760 6.416819 8.573379 7.270143 9.214477 6.714296 8.642381 9.587264 4.303789 2.807022 2.170498 1.105952 6.999094 4.604804 10.306640 6.080320 6.330805 7.653995 9.383216 9.518729 9.657947 10.595029 3.063520 2.645105 1.774750 1.807629 0.000000 1.1303317 0.3302595 0.2615543 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= 176 177 177 177 178 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6615 LenP2D= 21951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.37D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.248397666374 -670.204376764212 0.044020902162 -670.483339233082 -0.278962468870 -670.475546580547 0.007792652535 -670.582020829848 -0.106474249301 -670.618370834153 -0.036350004305 -670.619469966499 -0.001099132346 -670.619762531374 -0.000292564875 -670.619787426505 -0.000024895131 -670.619793761973 -0.000006335468 -670.619793467860 0.000000294113 -670.619794120326 -0.000000652466 -670.619794173421 -0.000000053094 -670.619794200907 -0.000000027487 -670.619794206146 -0.000000005239 -670.619794206304 -0.000000000157 -670.619794206319 -0.000000000016 -670.619794206302 0.000000000018 -670.619794206 18 6.680501306349e+02 -3.482849611930e+03 1.184532007647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48565260e-01 9.77207087e-01 -1.85991710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 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 1 1 1 -0.002003191 -0.071995189 0.010946599 -0.050826481 0.058693115 0.006132864 -0.004793904 0.007668233 0.001752642 0.003894399 -0.004483886 -0.000293655 0.014317860 0.004372411 -0.004102365 -0.006054862 -0.002244642 0.000835650 0.006258726 -0.015616755 -0.002302920 -0.005545695 -0.000817369 0.000971422 0.006611251 0.008601201 0.000015633 -0.002340333 -0.008997746 0.000522316 -0.005456875 0.007124606 0.001243320 -0.007471043 0.066164368 -0.011092803 0.014800036 -0.012118669 -0.008857417 0.043015312 -0.046252100 -0.009468998 0.014716718 0.010185265 0.010981338 -0.001444937 0.003823009 0.000418785 0.006055338 -0.016337796 0.000442156 -0.005837726 0.000065102 0.001115418 -0.000969591 0.002872076 0.001156275 -0.002160096 0.004119894 -0.003014166 -0.001989179 0.002548076 0.002054067 -0.000948840 -0.004033945 -0.000043777 0.000700178 0.004700089 0.003473264 -0.000010877 0.004938549 -0.002745452 -0.002339445 -0.003427866 0.000278525 -0.002253647 0.002838302 0.002692047 -0.005760505 0.005509141 0.001097999 -0.000801037 -0.005008113 0.001010187 -0.002629005 0.001216035 -0.000583757 0.001267452 -0.004105395 -0.004635197 0.071995189 0.015838888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.634342459166 -670.634351938691 -0.000009479525 -670.634351944203 -0.000000005512 -670.634351973781 -0.000000029579 -670.634351987014 -0.000000013233 -670.634351988870 -0.000000001856 -670.634351988941 -0.000000000070 -670.634351988951 -0.000000000010 -670.634351988968 -0.000000000017 -670.634351989 9 6.673007937599e+02 -3.463086133804e+03 1.175086197211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.787249 -18.741186 -14.033663 -10.022789 -10.012219 -9.942947 -9.932307 -9.921650 -9.910101 -9.908431 -9.893895 -9.892089 -9.890934 -9.888931 -9.887605 -0.982607 -0.952411 -0.859556 -0.769928 -0.730884 -0.699029 -0.692930 -0.669471 -0.629072 -0.604776 -0.571724 -0.530197 -0.515247 -0.495124 -0.472431 -0.447603 -0.438666 -0.428660 -0.415957 -0.405973 -0.400091 -0.386879 -0.377860 -0.369841 -0.361527 -0.358216 -0.353909 -0.349909 -0.345814 -0.343747 -0.333245 -0.331490 -0.302677 -0.301116 -0.289327 -0.260491 -0.235337 -0.207693 -0.205251 -0.188187 -0.093597 -0.049013 -0.025083 0.004567 0.066979 0.081203 0.094967 0.100877 0.106217 0.109595 0.113701 0.120247 0.129196 0.138513 0.142091 0.147692 0.152643 0.158853 0.164112 0.165730 0.172831 0.181903 0.187450 0.195822 0.201989 0.205432 0.219638 0.232027 0.239098 0.250246 0.252412 0.263697 0.274306 0.280612 0.283389 0.294775 0.298202 0.300885 0.306277 0.328856 0.334769 0.339605 0.347059 0.361490 0.366156 0.369549 0.380953 0.386610 0.389483 0.392126 0.412982 0.419233 0.419758 0.434682 0.439142 0.441303 0.448152 0.460177 0.471683 0.484328 0.500160 0.529034 0.548959 0.559522 0.563356 0.579096 0.611061 0.634262 0.640526 0.659445 0.694753 0.715301 0.719062 0.725896 0.744352 0.765537 0.797684 0.812160 0.843645 0.872169 0.878451 0.903681 0.919725 0.937002 0.952881 0.979880 0.989722 1.002441 1.026640 1.040602 1.047322 1.057548 1.075075 1.095693 1.097453 1.119166 1.133209 1.155680 1.180774 1.202043 1.209686 1.247216 1.315664 1.324566 1.354712 1.411660 1.421375 1.472258 1.667819 1.709208 22.313684 22.370262 22.460982 22.566553 22.592261 22.607630 22.617700 22.636978 22.646565 22.679450 22.725084 22.809995 31.521327 41.503091 41.554534 29.116980 29.117339 22.043881 15.957921 15.958276 15.956090 15.953949 15.954675 15.955026 15.955920 15.955426 15.955367 15.954927 15.955890 15.954069 2.604392 2.490707 2.098915 1.539523 1.565559 1.482305 1.535730 1.491989 1.535457 1.479657 1.629777 1.454459 1.681291 1.604659 1.379837 1.244977 1.366359 1.181877 1.500166 1.430492 1.156439 1.091306 1.228780 1.443801 1.661523 1.050896 1.453373 1.691210 1.436169 1.259617 1.205033 1.729893 1.270333 1.452536 1.467072 1.581404 2.344758 2.383282 1.185673 1.513439 2.037481 1.835092 1.421084 1.829795 1.246396 1.246493 1.216218 1.359492 1.547228 1.291624 1.184405 1.329640 1.152318 1.157850 1.009972 1.131423 1.217330 1.437898 1.041728 1.287228 1.225282 1.637926 1.369161 1.276947 1.212826 1.569431 1.556549 1.292668 1.195440 1.388805 1.565045 1.266965 1.323065 1.605753 1.657725 1.430693 1.331388 1.456254 1.439698 1.672902 1.677362 1.683620 1.836348 1.728829 2.312698 2.067696 2.390615 1.617385 1.821289 2.297934 1.863881 2.034104 1.954494 2.058856 1.920812 1.883414 1.619213 2.083341 2.707715 2.041098 2.369051 2.524114 2.477278 1.733855 2.522441 2.247486 2.128407 3.086767 2.485271 2.192922 2.421237 2.509435 2.393422 2.464051 2.491884 2.446665 2.626990 2.719666 2.683165 2.882237 2.956325 2.845361 2.959772 2.904899 2.995572 2.917483 2.860669 2.811255 2.597645 2.744796 2.551180 2.825498 2.817472 2.703268 2.680243 2.661006 2.652725 2.796357 2.714903 2.738400 2.667300 2.935244 2.710124 2.827933 2.892430 3.018361 3.467680 3.347559 4.918834 5.026882 57.412075 57.413660 57.401788 57.409344 57.381527 57.411337 57.392326 57.396481 57.394107 57.391908 57.396746 57.384521 80.072077 105.845800 105.844740 6.673007937599D+02 PT4157.800S 2018-04-17T22:23:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H H H -0.215385 -0.210094 -0.474567 0.065949 0.333567 0.430394 -0.368734 -0.483451 -0.811270 -0.236684 -0.831451 0.191597 -0.653244 0.277752 -0.798133 0.302364 0.331821 0.236306 0.236579 0.238707 0.235744 0.227624 0.226300 0.223320 0.235054 0.267689 0.259022 0.254151 0.258468 0.250604 0.00000 -9.94295 -9.93231 -9.92165 -9.91010 -9.90843 -9.89389 -9.89209 -9.89093 -9.88893 -9.88761 -0.98261 -0.95241 -0.85956 -0.76993 -0.73088 -0.69903 -0.69293 -0.66947 -0.62907 -0.60478 -0.57172 -0.53020 -0.51525 -0.49512 -0.47243 -0.44760 -0.43867 -0.42866 -0.41596 -0.40597 -0.40009 -0.38688 -0.37786 -0.36984 -0.36153 -0.35822 -0.35391 -0.34991 -0.34581 -0.34375 -0.33324 -0.33149 -0.30268 -0.30112 -0.28933 -0.26049 -0.23534 -0.20769 -0.20525 -0.18819 -0.09360 -0.04901 -0.02508 0.00457 0.06698 0.08120 0.09497 0.10088 0.10622 0.10960 0.11370 0.12025 0.12920 0.13851 0.14209 0.14769 0.15264 0.15885 0.16411 0.16573 0.17283 0.18190 0.18745 0.19582 0.20199 0.20543 0.21964 0.23203 0.23910 0.25025 0.25241 0.26370 0.27431 0.28061 0.28339 0.29478 0.29820 0.30089 0.30628 0.32886 0.33477 0.33961 0.34706 0.36149 0.36616 0.36955 0.38095 0.38661 0.38948 0.39213 0.41298 0.41923 0.41976 0.43468 0.43914 0.44130 0.44815 0.46018 0.47168 0.48433 0.50016 0.52903 0.54896 0.55952 0.56336 0.57910 0.61106 0.63426 0.64053 0.65945 0.69475 0.71530 0.71906 0.72590 0.74435 0.76554 0.79768 0.81216 0.84364 0.87217 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85918 0.97340 0.86215 1.30558 1.03153 1.03977 0.43816 0.21845 0.39235 1.13253 0.85917 0.97288 0.87887 1.17950 1.13929 1.05207 0.32317 0.32627 0.38780 1.15914 0.83108 0.82201 0.76334 0.97213 1.02373 1.12805 0.11354 0.19269 0.46295 1.17435 0.81389 0.74555 0.44735 0.90855 0.88178 0.79937 -0.01246 -0.06605 0.21930 1.17438 0.81397 0.76116 0.34435 0.80179 0.95365 0.81780 -0.07660 -0.13945 0.19755 1.17441 0.81396 0.75493 0.40559 0.89686 0.90779 0.76868 -0.20875 -0.09111 0.20131 1.17434 0.81407 0.75048 0.55778 0.93470 0.92235 0.77372 0.07703 0.13613 0.24005 1.17439 0.81407 0.75151 0.54182 0.92641 0.90879 0.77907 0.21167 0.08936 0.25997 1.17416 0.81426 0.71812 0.75782 0.93499 0.88260 0.92164 0.25794 0.17461 0.22893 1.17440 0.81411 0.75372 0.53366 0.91286 0.93564 0.76006 -0.01507 0.11757 0.23970 1.17420 0.81429 0.72235 0.73403 0.90224 0.90761 0.91949 0.23143 0.21789 0.22054 1.17453 0.81418 0.78673 0.25807 0.87210 0.85639 0.75318 0.09126 0.04983 0.16180 1.17422 0.81410 0.72482 0.70334 0.90001 0.89367 0.91222 0.18108 0.12663 0.20063 1.17473 0.81392 0.80016 0.33776 0.88446 0.83664 0.69804 0.00045 0.04943 0.12333 1.17420 0.81429 0.72826 0.71928 0.87160 0.94935 0.91879 0.14269 0.24976 0.20160 0.50658 0.18849 0.47571 0.13730 0.51712 0.25453 0.50685 0.24566 0.50765 0.25745 0.51330 0.22873 0.51619 0.25956 0.50875 0.26077 0.50881 0.26137 0.51248 0.25579 0.49787 0.23204 0.50581 0.23114 0.50022 0.24867 0.50502 0.23392 0.50361 0.25037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H H H -0.253096 -0.251554 -0.468654 0.088374 0.351406 0.376328 -0.380645 -0.457057 -0.865073 -0.226657 -0.844074 0.181942 -0.630729 0.281078 -0.769829 0.304921 0.386996 0.228349 0.247487 0.234897 0.257973 0.224252 0.230480 0.229819 0.231733 0.270095 0.263053 0.251114 0.261057 0.246013 0.00000 9.14058174e-01 1.07985150e+00 -4.19304837e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3233 2.7447 -0.1066 3.5976 -64.6996 -96.5920 -90.1715 2.5192 -2.7379 -2.3302 19.1215 -12.7710 -6.3505 2.5192 -2.7379 -2.3302 87.3066 -34.8149 37.5267 -29.1225 3.3107 16.2679 21.5826 -5.6643 20.5776 -4.0495 -3535.9256 -1241.1930 -218.5133 -32.9108 101.2167 -80.5482 -74.0724 144.6163 -64.6453 -881.8301 -725.5401 -247.1138 -27.8637 65.0157 -42.2147 0 -670.634352 4.218E-9 1.361E-5 14.2163508,-9.4949034,-4.7214474,1.872975,-2.0355968,-1.7324507 C01 [X(C12H15N1O2)] 0.9140582 1.0798515 -0.0419305 @ 0.000002060 -0.000029246 -0.000004473 0.000010709 -0.000012671 -0.000006462 0.000013871 -0.000024330 -0.000012187 0.000034200 -0.000005815 0.000003099 0.000002624 0.000017376 0.000015440 -0.000004592 -0.000004750 -0.000008136 -0.000019805 -0.000021140 -0.000003443 -0.000009702 0.000005638 0.000016285 -0.000017599 0.000001934 0.000012918 0.000011829 -0.000001897 0.000001510 -0.000005672 0.000004286 -0.000018095 0.000007457 0.000045849 0.000016815 -0.000015608 0.000010880 0.000041636 -0.000005097 0.000022584 -0.000031873 -0.000031324 -0.000016217 0.000029917 0.000005969 0.000003006 0.000006814 -0.000007192 -0.000007682 -0.000013341 0.000002090 -0.000002283 0.000002288 -0.000012501 0.000013760 -0.000008996 0.000005310 0.000003231 -0.000008977 0.000001746 -0.000008830 -0.000006850 0.000002772 -0.000003215 0.000004133 -0.000004506 -0.000001114 0.000008491 0.000005234 -0.000000740 0.000002479 -0.000000911 -0.000001643 -0.000003242 0.000009255 -0.000004337 -0.000004040 -0.000001803 -0.000006801 -0.000005884 0.000014841 0.000003827 -0.000011499 0.000001264 0.000007370 -0.000003871 0.000005080 0.000012971 -0.000010456 190.13389999999993 AuxInfo=1/0/N:11,15,9,10,8,7,13,6,14,4,5,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s4;s7s8;s6;s1s3;s12;s2s13;s14;s7;s3;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000296091 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:11,15,9,10,8,7,13,6,14,4,5,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s4;s7s8;s6;s1s3;s12;s2s13;s14;s7;s3;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8394.inp" -scrdir="/scratch/" chk=000296091-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 000296091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000043 0.079578 0.023134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.411062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.0648013128 180 420 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:11,15,9,10,8,7,13,6,14,4,5,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s4;s7s8;s6;s1s3;s12;s2s13;s14;s7;s3;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292773 0.000000 2.364651 2.769808 0.000000 4.431866 4.289485 2.440291 0.000000 3.025486 3.979891 1.428148 1.432745 0.000000 5.424064 5.695159 3.743966 1.424353 2.459376 0.000000 2.922204 5.208106 2.487289 2.483940 1.418938 2.853576 0.000000 5.347408 6.597156 4.241813 2.456468 2.814343 1.418799 2.447175 0.000000 5.168821 3.574004 2.837606 1.522327 2.555758 2.571192 3.868831 3.864417 0.000000 4.276157 6.394828 3.759018 2.844891 2.437050 2.460770 1.408181 1.410179 4.366932 0.000000 6.885795 6.517851 5.011840 2.571604 3.871672 1.522198 4.375148 2.533807 3.015267 3.840996 0.000000 1.267551 3.061005 1.381434 3.768708 2.531710 4.981232 3.039696 5.238315 4.196684 4.444093 6.330046 0.000000 2.434720 2.443572 2.473648 4.872327 3.863698 6.213789 4.572632 6.660498 4.866716 5.967666 7.427367 1.554526 0.000000 3.727989 1.267978 2.964594 5.008615 4.348734 6.415808 5.352117 7.118377 4.586473 6.669382 7.420518 2.646212 1.528718 0.000000 4.774346 2.430872 4.412594 6.435887 5.774877 7.826377 6.699318 8.516388 5.946484 8.026799 8.793948 3.902985 2.596221 1.515464 0.000000 2.187365 5.402790 2.719775 3.465122 2.173802 3.944533 1.091091 3.443918 4.729003 2.185874 5.466222 2.734969 4.274957 5.286897 6.531920 0.000000 3.220250 1.910344 1.033600 2.581578 2.113402 4.000295 3.396327 4.785502 2.373745 4.549347 5.040080 2.032914 2.496535 2.463027 3.943470 3.741310 0.000000 6.360129 7.654665 5.337978 3.445816 3.910571 2.174775 3.438359 1.096229 4.743068 2.176009 2.715230 6.317999 7.753284 8.205442 9.595628 4.350146 5.862570 0.000000 5.110118 2.906681 2.816953 2.194180 2.884384 3.317714 4.232038 4.524316 1.107722 4.887289 3.786004 4.055267 4.534377 3.983758 5.208359 4.972141 2.162663 5.430595 0.000000 5.135269 3.302562 2.831396 2.190544 2.888359 3.304571 4.230909 4.511547 1.108228 4.879174 3.767771 4.080000 4.540570 4.300238 5.698604 4.974836 2.225661 5.415184 1.780181 0.000000 6.237390 4.463528 3.927310 2.181961 3.477822 2.678464 4.664206 4.092063 1.099718 4.894660 2.514321 5.293011 5.943947 5.565049 6.861081 5.615637 3.458349 4.779920 1.775374 1.774884 0.000000 4.702845 7.341935 4.649458 3.940526 3.429887 3.451478 2.167635 2.176521 5.462564 1.095641 4.709885 5.122146 6.674243 7.503807 8.812380 2.516048 5.517128 2.506813 5.962604 5.953904 5.971567 0.000000 7.238152 6.388408 5.252585 2.913288 4.257100 2.191890 4.909605 3.276841 3.003895 4.504748 1.106638 6.589769 7.580826 7.370135 8.644482 5.980423 5.141940 3.485847 3.507768 3.917621 2.330362 5.397496 0.000000 7.243568 6.558167 5.247384 2.910117 4.254116 2.191479 4.907837 3.278326 2.996061 4.504720 1.106609 6.590314 7.565708 7.525520 8.926726 5.978951 5.153125 3.489507 3.922420 3.477121 2.328885 5.398142 1.780516 0.000000 7.570205 7.569318 5.888248 3.477185 4.629603 2.170304 4.850703 2.603444 4.103509 4.012642 1.103142 7.149464 8.344270 8.425390 9.803250 5.922091 6.026423 2.315055 4.854516 4.833500 3.606999 4.683306 1.781986 1.782050 0.000000 2.942824 2.865600 2.911308 5.181763 4.244933 6.514324 4.967380 6.990026 5.103818 6.330820 7.684326 2.154478 1.111195 2.136615 3.149791 4.691564 2.868664 8.072244 4.945827 4.550108 6.149540 7.038118 7.937151 7.677192 8.608140 0.000000 2.513855 3.325933 3.345099 5.776929 4.646255 7.064479 5.126015 7.371705 5.885232 6.531701 8.344603 2.147396 1.101544 2.181988 2.653378 4.622916 3.514557 8.448960 5.500052 5.622204 6.968798 7.113995 8.492276 8.553030 9.219297 1.773977 0.000000 4.678622 3.101169 4.651818 6.698804 5.934015 8.029063 6.704906 8.599190 6.381303 8.018639 9.065313 4.010789 2.918806 2.154904 1.107594 6.446265 4.355808 9.660102 5.583975 6.294864 7.314567 8.726339 8.882592 9.325317 10.024341 3.713535 2.668874 0.000000 5.720810 2.568560 5.014908 6.767148 6.315116 8.148163 7.366830 8.973996 6.057562 8.633082 8.960419 4.747371 3.527183 2.163659 1.100491 7.324570 4.367959 10.032659 5.226133 5.824192 6.854512 9.484818 8.700069 9.049786 10.003483 3.997589 3.730394 1.800045 0.000000 5.057435 3.206332 5.002836 7.167759 6.416820 8.573379 7.270143 9.214477 6.714296 8.642381 9.587264 4.303789 2.807022 2.170499 1.105952 6.999093 4.604804 10.306641 6.080320 6.330805 7.653995 9.383216 9.518728 9.657947 10.595029 3.063520 2.645105 1.774750 1.807629 0.000000 C12H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:11,15,9,10,8,7,13,6,14,4,5,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NC3C3C3C3C3CC3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s4;s7s8;s6;s1s3;s12;s2s13;s14;s7;s3;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1303316 0.3302596 0.2615543 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= 7260 NPrTT= 36945 LenC2= 6615 LenP2D= 21951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.37D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.267528800716 -670.065884660320 0.201644140396 -670.377155908645 -0.311271248325 -670.296844591769 0.080311316876 -670.611454538090 -0.314609946320 -670.628106727969 -0.016652189879 -670.633850228578 -0.005743500609 -670.634232114209 -0.000381885631 -670.634302395763 -0.000070281554 -670.634319824040 -0.000017428277 -670.634321070331 -0.000001246291 -670.634348244075 -0.000027173744 -670.634348513284 -0.000000269209 -670.634348486839 0.000000026445 -670.634348552184 -0.000000065345 -670.634348556759 -0.000000004574 -670.634348557162 -0.000000000403 -670.634348557167 -0.000000000005 -670.634348557173 -0.000000000006 -670.634348557 19 6.673007986109e+02 -3.463086059631e+03 1.175086111150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663864. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 3.69D+02 1.32D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.32D+02 1.88D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 2.88D-01 5.27D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.14D-04 1.08D-03. 56 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 9.98D-09 1.13D-05. 6 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 7.36D-13 1.29D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 4.16D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 424 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.162 4.834 156.212 4.067 -3.110 79.557 340.871 26.648 333.119 12.853 -12.521 127.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1426.500S 2018-04-17T22:30:00.000+02:00 -18.78726 -18.74119 -14.03366 -10.02279 -10.01222 -9.94295 -9.93230 -9.92165 -9.91010 -9.90843 -9.89390 -9.89209 -9.89093 -9.88893 -9.88761 -0.98261 -0.95241 -0.85956 -0.76993 -0.73088 -0.69903 -0.69293 -0.66947 -0.62907 -0.60478 -0.57173 -0.53020 -0.51525 -0.49513 -0.47243 -0.44760 -0.43867 -0.42867 -0.41596 -0.40597 -0.40009 -0.38688 -0.37786 -0.36984 -0.36153 -0.35822 -0.35391 -0.34991 -0.34582 -0.34375 -0.33324 -0.33149 -0.30268 -0.30112 -0.28933 -0.26049 -0.23534 -0.20769 -0.20525 -0.18818 -0.09360 -0.04901 -0.02508 0.00457 0.06697 0.08120 0.09495 0.10087 0.10622 0.10959 0.11369 0.12025 0.12919 0.13851 0.14209 0.14769 0.15264 0.15886 0.16411 0.16573 0.17282 0.18189 0.18745 0.19581 0.20198 0.20543 0.21963 0.23203 0.23910 0.25023 0.25240 0.26367 0.27429 0.28061 0.28339 0.29475 0.29817 0.30087 0.30624 0.32886 0.33474 0.33958 0.34704 0.36149 0.36615 0.36954 0.38094 0.38661 0.38949 0.39211 0.41298 0.41917 0.41970 0.43467 0.43915 0.44129 0.44817 0.46017 0.47169 0.48433 0.50018 0.52904 0.54894 0.55953 0.56337 0.57912 0.61107 0.63427 0.64055 0.65946 0.69477 0.71530 0.71905 0.72590 0.74436 0.76553 0.79773 0.81215 0.84365 0.87217 0.87845 0.90368 0.91972 0.93698 0.95289 0.97988 0.98971 1.00245 1.02662 1.04060 1.04732 1.05755 1.07506 1.09569 1.09746 1.11917 1.13322 1.15570 1.18078 1.20206 1.20967 1.24719 1.31565 1.32457 1.35471 1.41165 1.42136 1.47226 1.66781 1.70920 22.31368 22.37026 22.46098 22.56655 22.59226 22.60763 22.61770 22.63698 22.64657 22.67945 22.72508 22.80999 31.52133 41.50308 41.55453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H H H -0.253074 -0.251514 -0.468544 0.088434 0.351042 0.376432 -0.380443 -0.457085 -0.865060 -0.226608 -0.844034 0.181908 -0.630847 0.281093 -0.769836 0.304880 0.386966 0.228380 0.247452 0.234886 0.257973 0.224251 0.230453 0.229802 0.231722 0.270104 0.263070 0.251118 0.261057 0.246019 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 N C C C C C C C C C C C C -0.253074 -0.251514 -0.081577 0.088434 0.351042 0.376432 -0.075562 -0.228704 -0.124749 -0.002357 -0.152057 0.181908 -0.097672 0.281093 -0.011642 0.00000 9.90333566e-01 -1.00351948e+00 1.25476614e-01 2.10162158e+02 4.83446481e+00 1.56211741e+02 4.06680272e+00 -3.10977359e+00 7.95570146e+01 -0.0002 0.0003 0.0007 5.3693 6.1695 6.6185 29.2058 46.2414 68.5533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1198 46.2213 68.5327 83.8134 103.3486 133.5923 151.3819 163.9263 189.1455 201.2882 238.3896 264.4807 294.3442 311.3694 338.8263 371.9231 445.4889 463.4933 492.9734 504.0769 525.9009 545.4788 566.6716 592.0483 638.6330 731.1970 762.4397 799.4461 803.4480 815.7695 845.8419 877.5852 906.5055 916.6802 935.4586 980.6819 990.6988 993.3104 1021.5440 1025.4925 1050.2881 1073.0034 1096.4647 1156.9625 1178.1800 1188.0020 1196.6271 1216.0379 1263.2250 1291.1514 1310.7231 1371.4246 1374.4904 1396.1270 1404.1588 1422.7092 1437.2582 1441.3669 1451.0075 1457.0992 1468.5283 1473.2104 1493.3074 1497.9406 1554.6657 1599.5253 1600.8152 1612.5292 1645.1802 2967.0238 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