Gaussian 09 GINC-KIMIK2028 CBGUSER 000256651 EM64L-G09RevD.01 23-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 204.1405999999999 0 1 AuxInfo=1/0/N:11,12,15,16,7,8,5,6,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s3;s4;s5;s6;s1s9;s2s10;s9s14;s10s13;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6716.inp" -scrdir="/scratch/" chk=000256651.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 000256651 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 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 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 1.0078250 1.0078250 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 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 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 13 14 5 7 9 6 8 10 7 11 17 8 12 18 19 20 21 22 13 15 14 16 23 24 25 26 27 28 16 15 29 30 1.2108 1.2108 1.4975 1.4874 1.3984 1.4975 1.4874 1.3984 1.5294 1.5022 1.1045 1.5294 1.5021 1.1045 1.0951 1.0915 1.0951 1.0915 1.5362 1.3528 1.5362 1.3528 1.0973 1.0996 1.1013 1.0996 1.1013 1.0973 1.4642 1.4642 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 5 7 6 8 3 3 7 7 11 4 4 8 8 12 3 3 5 5 19 4 4 6 6 21 3 3 13 4 4 14 5 5 5 23 23 24 6 6 6 26 26 27 1 1 9 2 2 10 9 9 14 10 10 13 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 10 10 11 17 11 17 17 12 18 12 18 18 19 20 19 20 20 21 22 21 22 22 13 15 15 14 16 16 23 24 25 24 25 25 26 27 28 27 28 28 9 16 16 10 15 15 14 29 29 13 30 30 125.2327 124.8075 125.2288 124.8033 116.3402 118.1055 121.09 118.6086 113.2971 116.3398 118.1054 121.0899 118.6092 113.2968 115.1817 120.859 120.536 120.4686 111.3255 115.1812 120.859 120.5356 120.4691 111.3256 116.0517 123.5841 120.0009 116.0522 123.583 120.0015 111.0265 112.6307 110.5824 107.7861 107.9937 106.6014 112.6306 110.5823 111.0264 106.6013 107.7863 107.9939 120.5651 124.4066 114.9934 120.5649 124.4065 114.9936 122.269 122.3398 115.3794 122.2687 122.3401 115.3794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 9 5 5 7 7 10 10 10 10 6 6 8 8 11 11 17 17 3 3 3 7 7 7 17 17 17 12 12 18 18 4 4 4 8 8 8 18 18 18 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 1 1 9 9 2 2 10 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 5 5 7 7 9 9 9 9 6 6 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 15 15 15 15 11 17 19 20 13 15 13 15 12 18 21 22 14 16 14 16 19 20 19 20 23 24 25 23 24 25 23 24 25 21 22 21 22 26 27 28 26 27 28 26 27 28 1 16 1 16 14 29 14 29 2 15 2 15 13 30 13 30 10 30 10 30 9 29 9 29 -133.6454 6.238 132.9612 -5.5483 54.3004 -132.6382 131.7551 -55.1835 -133.6498 6.2326 132.9653 -5.5437 54.3014 -132.6376 131.751 -55.188 -0.8903 145.9249 -149.6443 -2.8292 -152.1567 -31.1724 87.9845 -84.2036 36.7807 155.9376 66.0733 -172.9424 -53.7855 -0.8903 145.9253 -149.645 -2.8294 -31.1742 87.9825 -152.1587 36.779 155.9357 -84.2055 -172.9433 -53.7866 66.0722 -29.5572 152.5016 157.1162 -20.825 -167.3907 11.3045 5.4099 -175.8948 -29.5542 152.5042 157.1198 -20.8218 -167.3937 11.3019 5.4065 -175.8979 -162.8768 18.3429 14.9745 -163.8058 -162.8805 18.3396 14.9712 -163.8087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 7750 NPrTT= 39718 LenC2= 6894 LenP2D= 22962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.23D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00610 0.00738 0.00768 0.01095 0.01538 0.01710 0.01721 0.01814 0.01885 0.01904 0.02026 0.02033 0.02126 0.02452 0.02857 0.03217 0.03266 0.03314 0.03494 0.04272 0.05097 0.05210 0.05814 0.05841 0.05998 0.06065 0.10603 0.11448 0.11632 0.11646 0.12315 0.13068 0.15261 0.15752 0.15800 0.15999 0.16000 0.16000 0.16001 0.16004 0.16197 0.16495 0.18269 0.18351 0.22725 0.23872 0.23894 0.24520 0.24964 0.24995 0.25146 0.25730 0.26998 0.28384 0.28473 0.28594 0.28822 0.31364 0.32153 0.32249 0.32298 0.33190 0.33237 0.33534 0.33612 0.33724 0.33759 0.33981 0.34079 0.34227 0.34255 0.34638 0.34660 0.34674 0.34709 0.34983 0.36159 0.44204 0.45882 0.51175 0.55254 0.80562 0.99566 RFO step: Lambda=-9.23997055D-07. 1 2 3 0.00224533 0.00000379 0.00000000 0.00001221 0.00001186 0.00001186 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 R31 R32 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 A52 A53 A54 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 2.42090 2.42090 2.78897 2.78851 2.59161 2.78895 2.78852 2.59161 2.92479 2.86413 2.07591 2.92480 2.86413 2.07592 2.07075 2.07576 2.07075 2.07576 2.88874 2.62697 2.88876 2.62697 2.08836 2.08587 2.08501 2.08586 2.08501 2.08836 2.73573 2.73574 2.06964 2.06964 2.32809 2.31278 2.32806 2.31283 2.06597 2.00413 2.13936 2.01837 2.00857 2.06594 2.00416 2.13938 2.01835 2.00858 2.02732 2.04815 2.07504 2.07038 2.01424 2.02735 2.04814 2.07503 2.07039 2.01424 2.01872 2.14954 2.11374 2.01868 2.14949 2.11378 1.92822 1.93891 1.90547 1.89716 1.90045 1.89293 1.93891 1.90546 1.92822 1.89292 1.89716 1.90047 2.09182 2.15141 2.03987 2.09176 2.15134 2.03987 2.12857 2.11479 2.03979 2.12856 2.11480 2.03979 -2.14494 0.32168 2.18487 -0.30033 0.85986 -2.33361 2.45714 -0.73632 -2.14483 0.32180 2.18494 -0.30028 0.86056 -2.33398 2.45787 -0.73667 -0.01777 2.58719 -2.63329 -0.02832 -2.78773 -0.68077 1.40600 -1.58771 0.51925 2.60602 1.03049 3.13745 -1.05897 -0.01770 2.58726 -2.63320 -0.02824 -0.68079 1.40596 -2.78775 0.51924 2.60598 -1.58773 3.13741 -1.05903 1.03045 -0.12065 3.03498 3.07166 -0.05590 -3.05269 0.07953 0.03429 -3.11667 -0.12751 3.03589 3.06586 -0.05393 -3.05362 0.07892 0.03222 -3.11842 -3.10564 0.04463 0.02140 -3.11151 -3.09957 0.05101 0.01941 -3.11319 0.00001 0.00003 -0.00003 0.00002 -0.00005 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00006 0.00002 0.00004 -0.00002 -0.00001 -0.00005 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00010 0.00005 -0.00009 0.00006 -0.00004 -0.00003 -0.00006 -0.00005 0.00010 -0.00005 0.00009 -0.00006 0.00006 0.00003 0.00007 0.00005 0.00009 0.00011 -0.00007 -0.00005 -0.00010 -0.00011 0.00006 0.00004 0.00013 0.00013 0.00016 -0.00007 0.00002 0.00017 -0.00008 0.00002 0.00010 0.00011 0.00007 0.00010 0.00012 0.00007 -0.00006 -0.00002 -0.00006 -0.00002 0.00014 0.00015 0.00012 0.00015 -0.00001 -0.00006 -0.00005 -0.00006 -0.00005 -0.00001 -0.00008 -0.00009 -0.00002 -0.00002 0.00053 0.00043 0.00056 0.00039 -0.00015 0.00006 0.00031 -0.00001 -0.00012 -0.00012 0.00003 0.00030 0.00001 -0.00013 -0.00023 -0.00007 0.00019 0.00000 0.00002 -0.00025 -0.00006 0.00020 -0.00001 0.00002 -0.00011 0.00018 -0.00007 -0.00008 0.00022 -0.00010 -0.00025 0.00010 0.00000 0.00002 -0.00004 0.00018 0.00010 0.00000 -0.00025 0.00019 0.00001 -0.00006 -0.00020 0.00007 0.00006 -0.00015 0.00012 0.00007 0.00005 -0.00018 0.00014 0.00006 -0.00019 0.00013 0.00115 0.00080 -0.00122 -0.00082 -0.00029 -0.00035 0.00085 0.00080 0.00107 0.00071 -0.00129 -0.00087 -0.00088 -0.00004 0.00025 0.00109 0.00001 0.00043 -0.00031 0.00011 -0.00111 -0.00119 -0.00090 -0.00117 -0.00125 -0.00097 -0.00082 -0.00090 -0.00062 -0.00005 0.00037 -0.00038 0.00004 -0.00119 -0.00088 -0.00111 -0.00125 -0.00095 -0.00117 -0.00088 -0.00058 -0.00080 -0.00233 0.00170 -0.00228 0.00174 -0.00101 -0.00052 -0.00107 -0.00058 0.00335 0.00094 0.00252 0.00011 -0.00024 -0.00002 0.00064 0.00086 0.00266 0.00245 -0.00152 -0.00173 -0.00237 -0.00284 0.00013 -0.00034 0.00005 0.00005 -0.00005 0.00003 -0.00030 -0.00005 0.00003 -0.00030 -0.00004 -0.00002 -0.00010 -0.00004 -0.00001 -0.00010 0.00010 0.00003 0.00010 0.00003 0.00001 -0.00010 0.00000 -0.00010 0.00006 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00007 -0.00008 0.00003 0.00003 0.00062 0.00052 0.00062 0.00051 -0.00009 -0.00019 -0.00060 0.00021 0.00039 -0.00008 -0.00019 -0.00060 0.00021 0.00039 0.00037 0.00017 -0.00045 0.00013 -0.00008 0.00037 0.00017 -0.00045 0.00013 -0.00008 -0.00004 -0.00004 0.00005 -0.00004 -0.00003 0.00004 0.00024 -0.00038 0.00005 0.00004 0.00013 -0.00007 -0.00038 0.00005 0.00024 -0.00007 0.00004 0.00012 0.00011 -0.00014 0.00004 0.00012 -0.00013 0.00004 -0.00011 0.00019 -0.00008 -0.00011 0.00018 -0.00008 0.00005 0.00037 -0.00011 -0.00077 -0.00003 -0.00084 0.00103 0.00022 0.00002 0.00034 -0.00013 -0.00078 -0.00019 -0.00077 0.00087 0.00029 0.00050 -0.00032 0.00036 -0.00046 0.00366 0.00363 0.00333 0.00346 0.00343 0.00313 0.00356 0.00352 0.00322 0.00048 -0.00033 0.00034 -0.00048 0.00363 0.00333 0.00366 0.00343 0.00313 0.00346 0.00352 0.00323 0.00356 -0.00108 -0.00120 -0.00028 -0.00040 0.00086 0.00041 0.00000 -0.00046 0.00043 -0.00140 0.00099 -0.00083 0.00106 0.00054 0.00045 -0.00007 0.00003 0.00053 0.00015 0.00065 -0.00131 -0.00087 0.00059 0.00102 0.00018 0.00019 0.00009 -0.00005 -0.00029 0.00010 -0.00006 -0.00029 0.00009 0.00010 -0.00002 0.00009 0.00010 -0.00003 0.00004 0.00001 0.00004 0.00001 0.00014 0.00005 0.00012 0.00005 0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00005 -0.00015 -0.00016 0.00001 0.00001 0.00120 0.00100 0.00124 0.00095 -0.00023 -0.00013 -0.00028 0.00019 0.00027 -0.00020 -0.00016 -0.00029 0.00022 0.00026 0.00015 0.00011 -0.00025 0.00012 -0.00006 0.00012 0.00012 -0.00024 0.00011 -0.00006 -0.00016 0.00014 -0.00002 -0.00012 0.00019 -0.00006 -0.00001 -0.00028 0.00005 0.00006 0.00008 0.00011 -0.00028 0.00006 0.00000 0.00012 0.00006 0.00006 -0.00009 -0.00008 0.00011 -0.00003 0.00000 0.00011 -0.00006 0.00000 0.00006 -0.00005 -0.00001 0.00005 0.00120 0.00117 -0.00133 -0.00159 -0.00030 -0.00117 0.00186 0.00099 0.00109 0.00105 -0.00141 -0.00165 -0.00105 -0.00079 0.00109 0.00136 0.00051 0.00011 0.00005 -0.00035 0.00256 0.00244 0.00243 0.00229 0.00217 0.00216 0.00273 0.00261 0.00260 0.00043 0.00004 -0.00005 -0.00044 0.00244 0.00245 0.00256 0.00218 0.00218 0.00229 0.00264 0.00265 0.00276 -0.00341 0.00050 -0.00256 0.00135 -0.00015 -0.00011 -0.00107 -0.00104 0.00378 -0.00045 0.00352 -0.00072 0.00082 0.00052 0.00110 0.00079 0.00269 0.00298 -0.00136 -0.00107 -0.00367 -0.00371 0.00072 0.00068 2.42108 2.42109 2.78906 2.78846 2.59133 2.78905 2.78846 2.59133 2.92489 2.86423 2.07589 2.92489 2.86423 2.07589 2.07079 2.07577 2.07079 2.07577 2.88888 2.62702 2.88888 2.62702 2.08841 2.08582 2.08497 2.08582 2.08497 2.08841 2.73558 2.73558 2.06965 2.06965 2.32929 2.31378 2.32930 2.31378 2.06573 2.00400 2.13908 2.01856 2.00884 2.06574 2.00400 2.13909 2.01856 2.00884 2.02747 2.04826 2.07479 2.07050 2.01417 2.02747 2.04826 2.07479 2.07050 2.01417 2.01857 2.14968 2.11372 2.01857 2.14968 2.11372 1.92821 1.93863 1.90551 1.89722 1.90053 1.89303 1.93863 1.90551 1.92821 1.89303 1.89722 1.90053 2.09173 2.15133 2.03998 2.09173 2.15133 2.03998 2.12851 2.11480 2.03984 2.12851 2.11480 2.03984 -2.14375 0.32285 2.18354 -0.30192 0.85956 -2.33478 2.45901 -0.73533 -2.14374 0.32285 2.18354 -0.30193 0.85951 -2.33477 2.45897 -0.73532 -0.01727 2.58730 -2.63324 -0.02867 -2.78517 -0.67833 1.40843 -1.58542 0.52142 2.60818 1.03322 3.14007 -1.05637 -0.01727 2.58730 -2.63325 -0.02868 -0.67834 1.40841 -2.78519 0.52141 2.60816 -1.58543 3.14006 -1.05638 1.03321 -0.12406 3.03547 3.06910 -0.05455 -3.05284 0.07941 0.03322 -3.11771 -0.12372 3.03543 3.06938 -0.05465 -3.05280 0.07944 0.03332 -3.11763 -3.10295 0.04761 0.02004 -3.11259 -3.10324 0.04731 0.02013 -3.11251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000033 0.009574 0.002244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.825178e-06 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 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 13 14 5 7 9 6 8 10 7 11 17 8 12 18 19 20 21 22 13 15 14 16 23 24 25 26 27 28 16 15 29 30 1.2811 1.2811 1.4759 1.4756 1.3714 1.4759 1.4756 1.3714 1.5477 1.5156 1.0985 1.5477 1.5156 1.0985 1.0958 1.0984 1.0958 1.0984 1.5287 1.3901 1.5287 1.3901 1.1051 1.1038 1.1033 1.1038 1.1033 1.1051 1.4477 1.4477 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 5 7 6 8 3 3 7 7 11 4 4 8 8 12 3 3 5 5 19 4 4 6 6 21 3 3 13 4 4 14 5 5 5 23 23 24 6 6 6 26 26 27 1 1 9 2 2 10 9 9 14 10 10 13 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 10 10 11 17 11 17 17 12 18 12 18 18 19 20 19 20 20 21 22 21 22 22 13 15 15 14 16 16 23 24 25 24 25 25 26 27 28 27 28 28 9 16 16 10 15 15 14 29 29 13 30 30 133.3897 132.5123 133.3878 132.5156 118.3711 114.8282 122.5765 115.6442 115.0829 118.3694 114.8301 122.5773 115.6427 115.0831 116.1571 117.3505 118.8912 118.624 115.4072 116.1584 117.3497 118.8904 118.6245 115.4072 115.6643 123.1594 121.1084 115.662 123.1567 121.1105 110.4788 111.0915 109.1752 108.6992 108.8875 108.4566 111.0914 109.1746 110.4788 108.4561 108.6993 108.8887 119.8523 123.2665 116.8759 119.8491 123.2625 116.8758 121.9581 121.1688 116.8711 121.9574 121.1693 116.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 9 5 5 7 7 10 10 10 10 6 6 8 8 11 11 17 17 3 3 3 7 7 7 17 17 17 12 12 18 18 4 4 4 8 8 8 18 18 18 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 1 1 9 9 2 2 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 5 5 7 7 9 9 9 9 6 6 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 15 15 15 11 17 19 20 13 15 13 15 12 18 21 22 14 16 14 16 19 20 19 20 23 24 25 23 24 25 23 24 25 21 22 21 22 26 27 28 26 27 28 26 27 28 1 16 1 16 14 29 14 29 2 15 2 15 13 30 13 30 10 30 10 30 9 29 9 -122.8963 18.4307 125.1838 -17.2078 49.2662 -133.7057 140.7839 -42.188 -122.8898 18.438 125.188 -17.2045 49.3066 -133.7275 140.8258 -42.2082 -1.0184 148.2351 -150.8763 -1.6228 -159.7252 -39.0051 80.5576 -90.969 29.751 149.3138 59.0429 179.7629 -60.6743 -1.0141 148.2388 -150.8711 -1.6182 -39.0061 80.5555 -159.7262 29.75 149.3117 -90.9701 179.7606 -60.6778 59.0405 -6.9125 173.8913 175.9933 -3.2029 -174.9063 4.5566 1.9649 -178.5723 -7.3056 173.9435 175.661 -3.0898 -174.9596 4.522 1.846 -178.6724 -177.9401 2.5571 1.2261 -178.2767 -177.5923 2.9229 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,16,7,8,5,6,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s3;s4;s5;s6;s1s9;s2s10;s9s14;s10s13;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220502 0.000000 2.835071 4.787888 0.000000 4.787889 2.835074 5.523025 0.000000 2.927679 6.000469 1.497480 6.690566 0.000000 6.000409 2.927634 6.690524 1.497486 7.842631 0.000000 3.962509 5.449780 1.487434 6.717997 1.529365 7.735839 0.000000 5.449706 3.962470 6.717946 1.487442 7.735824 1.529361 7.924665 0.000000 2.391153 3.568045 1.398420 4.213911 2.571808 5.329821 2.557874 5.386781 0.000000 3.568036 2.391151 4.213889 1.398436 5.329851 2.571783 5.386818 2.557847 2.865252 0.000000 3.631231 7.287208 2.548539 7.663381 1.502150 8.938100 2.639702 8.685882 3.750308 6.373224 0.000000 7.287195 3.631217 7.663412 2.548538 8.938159 1.502150 8.685961 2.639696 6.373260 3.750313 9.992630 0.000000 1.210833 4.078699 2.490433 3.763207 3.171188 4.992436 3.765625 4.632119 1.536159 2.467546 4.105221 6.215097 0.000000 4.078691 1.210834 3.763197 2.490452 4.992478 3.171155 4.632172 3.765592 2.467549 1.536158 6.215091 4.105240 2.906601 0.000000 3.565036 2.369259 2.424579 3.736899 3.701030 4.612655 3.188222 5.037690 1.352804 2.530640 4.948494 5.510305 2.503605 1.464151 0.000000 2.369263 3.565044 3.736873 2.424576 4.612686 3.700995 5.037724 3.188177 2.530642 1.352799 5.510263 4.948484 1.464156 2.503607 2.871068 0.000000 2.586011 6.073471 2.240703 6.707790 1.104508 7.779182 2.275202 7.596246 2.831874 5.324756 2.188324 8.997421 3.074440 5.091064 3.961644 4.514909 0.000000 6.073355 2.585906 6.707667 2.240707 7.779118 1.104507 7.596191 2.275206 5.324648 2.831811 8.997308 2.188321 5.090967 3.074335 4.514785 3.961585 7.622357 0.000000 4.879406 6.084698 2.190423 7.417114 2.289142 8.453587 1.095127 8.704934 3.379812 6.150580 2.882014 9.281307 4.653544 5.327632 3.864572 5.872207 3.200744 8.367094 0.000000 4.374536 5.166842 2.251532 6.804165 2.285449 7.648023 1.091514 7.972574 2.855144 5.472349 3.565924 8.616553 4.101709 4.526640 3.161825 5.278595 2.612284 7.357310 1.805580 0.000000 6.084662 4.879381 7.417115 2.190423 8.453611 2.289135 8.704972 1.095127 6.150591 3.379809 9.281264 2.882001 5.327618 4.653541 5.872221 3.864549 8.367183 3.200745 9.436276 8.844366 0.000000 5.166687 4.374477 6.804032 2.251538 7.647933 2.285450 7.972503 1.091513 5.472236 2.855079 8.616403 3.565924 4.526513 4.101630 5.278489 3.161735 7.357290 2.612299 8.844262 7.975579 1.805580 0.000000 4.470716 8.137849 3.440349 8.666513 2.154852 9.898357 3.115425 9.663940 4.659478 7.345086 1.097312 10.983330 5.042118 7.113674 5.806515 6.480946 2.583962 9.889655 3.234912 3.887818 10.293114 9.538179 0.000000 4.253679 7.424307 2.684561 7.796389 2.176425 9.113637 2.826199 8.921239 3.987200 6.578086 1.099626 10.040130 4.518829 6.367304 5.069570 5.821654 3.111665 9.257965 2.701987 3.881501 9.452718 8.979905 1.774947 0.000000 3.234938 7.553743 3.047687 7.532772 2.152351 8.866642 3.524446 8.428816 3.993994 6.302024 1.101342 9.969248 3.934033 6.410175 5.302308 5.267542 2.503454 8.999292 3.893407 4.414239 8.946522 8.300248 1.778679 1.764699 0.000000 7.424350 4.253713 7.796503 2.684563 9.113763 2.176423 8.921389 2.826183 6.578197 3.987241 10.040191 1.099625 6.367365 4.518908 5.821779 5.069589 9.258141 3.111662 9.452833 8.980124 2.701956 3.881486 11.074517 10.001372 9.960995 0.000000 7.553735 3.234934 7.532803 3.047668 8.866705 2.152350 8.428901 3.524434 6.302059 3.993992 9.969251 1.101342 6.410182 3.934056 5.267588 5.302294 8.999411 2.503455 8.946568 8.300410 3.893386 4.414238 10.936376 9.960936 10.064867 1.764697 0.000000 8.137801 4.470662 8.666509 3.440354 9.898381 2.154849 9.663982 3.115431 7.345085 4.659467 10.983303 1.097311 7.113651 5.042101 6.480944 5.806492 9.889726 2.583949 10.293126 9.538284 3.234921 3.887828 11.960126 11.074434 10.936347 1.774948 1.778680 0.000000 4.494152 2.635132 2.728605 4.560632 3.978717 5.275845 3.043490 5.909488 2.144793 3.493992 5.224694 5.991201 3.518740 2.168877 1.091202 3.956239 4.372991 5.103592 3.508008 2.862759 6.742194 6.218135 5.988790 5.235634 5.769090 6.332999 5.556778 6.955106 0.000000 2.635145 4.494165 4.560596 2.728591 5.275867 3.978696 5.909511 3.043459 3.493990 2.144792 5.991134 5.224672 2.168883 3.518744 3.956238 1.091203 5.103723 4.372977 6.742161 6.218237 3.507975 2.862714 6.955091 6.332833 5.556705 5.235612 5.769059 5.988770 5.039873 0.000000 1.4603588 0.2588433 0.2278089 -9.99011 -9.95857 -9.95854 -9.95264 -9.95264 -9.94422 -9.94422 -9.90156 -9.90154 -9.88972 -9.88972 -0.98453 -0.98285 -0.91590 -0.91584 -0.77705 -0.73728 -0.68173 -0.66541 -0.64436 -0.63932 -0.57197 -0.55932 -0.54121 -0.53916 -0.50986 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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 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 N 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 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0.0183 -0.0195 -62.8259 0.0056 -0.0019 -16.0035 0.0071 -0.0090 -32.7397 -11.1773 -4708.1341 -887.0957 -234.6057 -41.8915 -0.1922 -93.8360 -0.0141 -0.2359 -0.0030 -988.4336 -902.2761 -194.6057 -0.0032 -0.0760 -8.6858 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,16,7,8,5,6,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s3;s4;s5;s6;s1s9;s2s10;s9s14;s10s13;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505158 0.000000 2.766737 4.828589 0.000000 4.828544 2.767057 5.608409 0.000000 2.980135 6.129233 1.475858 6.735132 0.000000 6.129947 2.979117 6.735143 1.475851 7.847758 0.000000 4.045737 5.535664 1.475616 6.770459 1.547735 7.743158 0.000000 5.536334 4.045074 6.770518 1.475622 7.743215 1.547735 7.942087 0.000000 2.434656 3.659627 1.371423 4.245221 2.615300 5.368235 2.606388 5.421088 0.000000 3.659733 2.434626 4.245227 1.371423 5.368226 2.615275 5.421021 2.606427 2.880529 0.000000 3.460442 7.368843 2.569266 7.751096 1.515635 8.985320 2.686765 8.732355 3.750129 6.411634 0.000000 7.368775 3.460908 7.751000 2.569236 8.985226 1.515631 8.732191 2.686773 6.411528 3.750052 10.093092 0.000000 1.281085 4.226431 2.456320 3.752844 3.225889 5.036146 3.819504 4.660339 1.528655 2.481659 4.074000 6.229144 0.000000 4.226687 1.281083 3.752842 2.456299 5.036274 3.226058 4.660383 3.819691 2.481670 1.528666 6.229211 4.073827 2.947607 0.000000 3.689212 2.402374 2.428748 3.752618 3.758243 4.642420 3.232927 5.075104 1.390132 2.536430 4.982610 5.516407 2.542653 1.447692 0.000000 2.402417 3.689061 3.752585 2.428720 4.642437 3.758290 5.075060 3.233034 2.536416 1.390135 5.516495 4.982542 1.447686 2.542691 2.903907 0.000000 2.873505 6.249299 2.178634 6.669604 1.098524 7.699923 2.252529 7.522009 2.896882 5.338911 2.217104 8.953744 3.217911 5.149248 4.020796 4.546169 0.000000 6.250974 2.870581 6.669703 2.178655 7.699993 1.098529 7.522033 2.252516 5.339015 2.896892 8.953893 2.217108 5.149002 3.218448 4.546182 4.020952 7.457187 0.000000 4.846913 6.108705 2.191765 7.511375 2.288030 8.503236 1.095794 8.762655 3.385387 6.184611 2.910686 9.377992 4.645941 5.324608 3.878266 5.895240 3.174411 8.334736 0.000000 4.561812 5.298983 2.207578 6.765965 2.287131 7.563720 1.098446 7.894245 2.922374 5.464621 3.606529 8.569172 4.184911 4.570411 3.224318 5.287705 2.549660 7.195068 1.854782 0.000000 6.108672 4.847180 7.511435 2.191786 8.503305 2.288022 8.762661 1.095794 6.184672 3.385449 9.378182 2.910688 5.324718 4.645958 5.895315 3.878338 8.334722 3.174383 9.537822 8.801508 0.000000 5.300670 4.560072 6.766072 2.207574 7.563822 2.287137 7.894292 1.098446 5.464747 2.922419 8.569374 3.606550 4.570230 4.185326 5.287747 3.224535 7.195091 2.549646 8.801551 7.797150 1.854781 0.000000 4.335818 8.264798 3.472589 8.713924 2.165736 9.901751 3.209678 9.648850 4.684713 7.367190 1.105111 11.053057 5.020449 7.152957 5.874378 6.461639 2.570846 9.797227 3.349596 3.974027 10.329312 9.411106 0.000000 4.033862 7.459960 2.739011 8.000626 2.172453 9.267694 2.823276 9.093416 3.983490 6.676944 1.103793 10.253037 4.486588 6.378516 5.092087 5.889431 3.123642 9.308731 2.658904 3.879206 9.688912 9.055910 1.794929 0.000000 2.910507 7.546642 2.996882 7.527908 2.147801 8.831211 3.532185 8.395337 3.898374 6.248423 1.103342 9.977227 3.799473 6.329471 5.245275 5.179784 2.559952 8.883872 3.880428 4.417500 8.959198 8.195214 1.796676 1.790765 0.000000 7.459099 4.035599 8.000486 2.738974 9.267567 2.172448 9.093217 2.823284 6.676793 3.983412 10.253012 1.103792 6.378564 4.486199 5.889354 5.091946 9.308547 3.123644 9.688687 9.055678 2.658916 3.879224 11.260888 10.349849 10.060807 0.000000 7.546351 2.911489 7.527725 2.996825 8.831025 2.147790 8.395082 3.532177 6.248226 3.898235 9.977127 1.103342 6.329346 3.799151 5.179620 5.245124 8.883638 2.559968 8.958914 8.194926 3.880423 4.417498 10.932817 10.060731 9.973753 1.790757 0.000000 8.265193 4.335454 8.713864 3.472568 9.901697 2.165733 9.648718 3.209695 7.367126 4.684656 11.053093 1.105111 7.152853 5.020414 6.461552 5.874376 9.797127 2.570834 10.329146 9.410937 3.349590 3.974071 11.985145 11.260940 10.932957 1.794930 1.796689 0.000000 4.596636 2.647543 2.716555 4.621222 3.999168 5.333360 3.048632 5.972854 2.169768 3.523287 5.241610 6.044488 3.547975 2.174523 1.095206 3.998612 4.374847 5.144607 3.499630 2.890018 6.804542 6.226885 6.050782 5.233025 5.703719 6.478625 5.528108 6.957502 0.000000 2.647498 4.596507 4.621139 2.716498 5.333445 3.999369 5.972863 3.048905 3.523257 2.169777 6.044522 5.241555 2.174522 3.548026 3.998611 1.095207 5.144825 4.375316 6.804429 6.227020 3.499683 2.890688 6.957617 6.478523 5.528178 5.232740 5.703556 6.050885 5.093528 0.000000 1.4366777 0.2568232 0.2227924 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= 182 182 182 182 182 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 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= 7750 NPrTT= 39718 LenC2= 6891 LenP2D= 22877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.76D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.244901193576 -724.339223005537 -0.094321811962 -724.401650080555 -0.062427075017 -724.033618786132 0.368031294423 -724.527977956094 -0.494359169962 -724.555214775476 -0.027236819382 -724.556430183067 -0.001215407591 -724.556574554197 -0.000144371130 -724.556585931130 -0.000011376933 -724.556686999090 -0.000101067960 -724.556686700329 0.000000298761 -724.556687056391 -0.000000356061 -724.556687147289 -0.000000090899 -724.556687172940 -0.000000025651 -724.556687175799 -0.000000002859 -724.556687175963 -0.000000000164 -724.556687176008 -0.000000000045 -724.556687175987 0.000000000021 -724.556687176 18 7.218240494105e+02 -3.788383729961e+03 1.292592350354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56632941e-04 1.36609857e-05 1.72313902e-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 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 0.058461716 0.064890478 0.020786524 -0.058466082 -0.064890344 0.020772993 -0.008613597 0.003866378 0.017414731 0.008616673 -0.003867686 0.017420027 0.003645290 0.000798740 0.001532474 -0.003646764 -0.000799162 0.001531276 0.007283996 -0.008333518 -0.005636525 -0.007285009 0.008333856 -0.005639433 0.017262134 0.017256584 -0.013094641 -0.017265377 -0.017256717 -0.013101325 0.004353139 0.006545057 -0.006222057 -0.004351480 -0.006544762 -0.006222191 -0.055440641 -0.063856429 -0.019377850 0.055443630 0.063855641 -0.019363341 -0.017283400 -0.020281518 0.001619667 0.017287913 0.020283169 0.001622761 -0.003842649 -0.006284976 -0.003943929 0.003843067 0.006285727 -0.003943050 0.003086473 0.003230808 -0.002160425 -0.006647975 0.002229551 0.005270628 -0.003086410 -0.003230513 -0.002160381 0.006647383 -0.002229721 0.005271823 0.004702883 -0.000300924 0.003139427 -0.001418720 -0.003946707 -0.001704401 -0.001127069 0.002254590 0.001356008 0.001418535 0.003947027 -0.001704864 0.001126771 -0.002254887 0.001356248 -0.004703974 0.000300757 0.003138712 0.002537529 -0.003205050 0.001020189 -0.002537984 0.003204551 0.001020924 0.064890478 0.019989409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.580595202805 -724.580660763337 -0.000065560532 -724.580654851640 0.000005911698 -724.580661609724 -0.000006758085 -724.580737393171 -0.000075783447 -724.580734562142 0.000002831029 -724.580737649495 -0.000003087353 -724.580737623890 0.000000025606 -724.580737709741 -0.000000085851 -724.580737723208 -0.000000013467 -724.580737725824 -0.000000002616 -724.580737725912 -0.000000000088 -724.580737725895 0.000000000017 -724.580737726 13 7.211699745707e+02 -3.773307102491e+03 1.285508792493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.743612 -18.743593 -14.042285 -14.042264 -9.983650 -9.983619 -9.968204 -9.968173 -9.961233 -9.961216 -9.952690 -9.952665 -9.902646 -9.902625 -9.893750 -9.893748 -0.941387 -0.938022 -0.918924 -0.917665 -0.775366 -0.744157 -0.684159 -0.663786 -0.648132 -0.648103 -0.573811 -0.564204 -0.543681 -0.540785 -0.509631 -0.492130 -0.464000 -0.458862 -0.438712 -0.433005 -0.396492 -0.385672 -0.384244 -0.379672 -0.374099 -0.367818 -0.358650 -0.354114 -0.347524 -0.342800 -0.333980 -0.333246 -0.315925 -0.306628 -0.297247 -0.294620 -0.294571 -0.273815 -0.206402 -0.201494 -0.197714 -0.187283 -0.127197 -0.028888 -0.011064 0.039161 0.045370 0.071728 0.074675 0.089297 0.090259 0.090284 0.095871 0.106681 0.107989 0.110361 0.139273 0.139414 0.144168 0.147969 0.154482 0.156303 0.169453 0.170030 0.176020 0.177181 0.194263 0.205261 0.223242 0.228634 0.230800 0.233903 0.248508 0.250694 0.254613 0.268636 0.274069 0.279180 0.282432 0.290044 0.295478 0.302007 0.311294 0.311409 0.330067 0.331719 0.341580 0.344658 0.349042 0.352806 0.367859 0.381352 0.382935 0.393987 0.402498 0.412958 0.417012 0.419742 0.438955 0.439840 0.448494 0.460448 0.469616 0.470942 0.495417 0.509069 0.515651 0.524650 0.552597 0.554157 0.584065 0.588343 0.593794 0.625891 0.656028 0.698550 0.724048 0.754539 0.760693 0.776437 0.798924 0.814370 0.821087 0.848191 0.858843 0.862887 0.864514 0.912663 0.916058 0.948506 0.950263 0.964030 0.974878 1.000830 1.012621 1.034623 1.055630 1.056198 1.070578 1.093124 1.095966 1.106405 1.125444 1.131235 1.146114 1.166821 1.185914 1.200251 1.279044 1.311751 1.340077 1.373160 1.401763 1.513170 1.688107 1.756547 22.264038 22.436965 22.439347 22.546453 22.557613 22.561250 22.569046 22.580019 22.629467 22.629733 22.712218 22.737173 31.489558 31.540911 41.555815 41.585876 29.117305 29.117357 22.044751 22.045071 15.955070 15.956844 15.953666 15.957111 15.958741 15.958751 15.957069 15.957072 15.951990 15.953913 15.956394 15.956399 2.279820 2.325195 2.117273 2.128557 1.673846 1.704390 1.594645 1.506833 1.773639 1.515426 1.656818 1.397062 1.580963 1.428149 1.347508 1.298581 1.710038 1.303951 1.169466 1.232833 1.288761 1.174457 1.335156 1.068155 1.177840 1.154116 1.613670 2.308042 1.556316 1.339581 1.267320 1.461940 1.494772 1.615318 1.397000 1.366021 1.481604 1.797677 1.765835 2.373152 2.352672 1.653083 2.013529 1.605415 2.019023 1.637352 1.728687 1.787442 1.705648 1.453568 1.473460 1.331869 1.124509 1.242389 1.508527 1.421308 1.273216 1.344633 1.222809 1.431647 1.119907 1.117346 0.951564 0.990351 1.511113 1.078802 1.452741 1.218029 1.505937 1.481251 1.397734 1.349371 1.935712 1.353957 1.282184 1.378021 1.363979 1.708142 1.883547 1.612956 1.823501 1.769930 1.945627 1.464649 1.904089 1.580389 1.879486 2.244765 1.526580 2.180124 2.030342 2.305579 2.342568 2.363825 2.003990 2.104260 1.718200 1.727490 1.744081 1.745847 2.319945 3.019736 2.160424 2.418194 2.728677 2.267385 1.649592 2.117976 1.987706 1.918893 2.182497 2.951513 1.889099 2.437164 2.216616 2.256562 2.189406 2.836210 2.148546 2.540970 2.537103 2.590665 2.383040 2.387111 2.579376 2.975566 2.947227 2.470257 2.435882 2.959633 3.009000 2.876588 2.803837 2.953846 2.922982 2.813014 2.636291 2.686264 2.576431 2.739102 2.697123 2.669470 2.768504 2.718965 2.695997 2.707812 2.577149 2.729407 2.771775 2.745800 2.842726 2.817533 3.957062 4.269361 5.168904 5.251672 57.420475 57.415110 57.414873 57.418154 57.391225 57.386105 57.400443 57.385918 57.382088 57.381709 57.400836 57.382040 80.072065 80.069854 105.844545 105.840153 7.211699745707D+02 PT1961.100S 2018-02-23T21:28:22.000+01:00 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 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 -0.181096 -0.181101 -0.157648 -0.157656 -0.015893 -0.015890 -0.491605 -0.491615 0.338503 0.338517 -0.727778 -0.727783 0.032631 0.032641 -0.509317 -0.509324 0.271196 0.271198 0.236933 0.245442 0.236933 0.245442 0.215333 0.228458 0.248058 0.228457 0.248058 0.215332 0.266786 0.266788 0.00000 -9.98362 -9.96820 -9.96817 -9.96123 -9.96122 -9.95269 -9.95267 -9.90265 -9.90263 -9.89375 -9.89375 -0.94139 -0.93802 -0.91892 -0.91767 -0.77537 -0.74416 -0.68416 -0.66379 -0.64813 -0.64810 -0.57381 -0.56420 -0.54368 -0.54078 -0.50963 -0.49213 -0.46400 -0.45886 -0.43871 -0.43300 -0.39649 -0.38567 -0.38424 -0.37967 -0.37410 -0.36782 -0.35865 -0.35411 -0.34752 -0.34280 -0.33398 -0.33325 -0.31592 -0.30663 -0.29725 -0.29462 -0.29457 -0.27382 -0.20640 -0.20149 -0.19771 -0.18728 -0.12720 -0.02889 -0.01106 0.03916 0.04537 0.07173 0.07468 0.08930 0.09026 0.09028 0.09587 0.10668 0.10799 0.11036 0.13927 0.13941 0.14417 0.14797 0.15448 0.15630 0.16945 0.17003 0.17602 0.17718 0.19426 0.20526 0.22324 0.22863 0.23080 0.23390 0.24851 0.25069 0.25461 0.26864 0.27407 0.27918 0.28243 0.29004 0.29548 0.30201 0.31129 0.31141 0.33007 0.33172 0.34158 0.34466 0.34904 0.35281 0.36786 0.38135 0.38294 0.39399 0.40250 0.41296 0.41701 0.41974 0.43896 0.43984 0.44849 0.46045 0.46962 0.47094 0.49542 0.50907 0.51565 0.52465 0.55260 0.55416 0.58406 0.58834 0.59379 0.62589 0.65603 0.69855 0.72405 0.75454 0.76069 0.77644 0.79892 0.81437 0.82109 0.84819 0.85884 0.86289 0.86451 0.91266 0.91606 0.94851 0.95026 0.96403 0.97488 1.00083 1.01262 1.03462 1.05563 1.05620 1.07058 1.09312 1.09597 1.10641 1.12544 1.13124 1.14611 1.16682 1.18591 1.20025 1.27904 1.31175 1.34008 1.37316 1.40176 1.51317 1.68811 1.75655 22.26404 22.43697 22.43935 22.54645 22.55761 22.56125 22.56905 22.58002 22.62947 22.62973 22.71222 22.73717 31.48956 31.54091 41.55582 41.58588 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85915 0.97394 0.87562 1.20701 1.17969 0.97289 0.34815 0.32613 0.36912 1.13254 0.85915 0.97393 0.87566 1.20702 1.17969 0.97289 0.34814 0.32619 0.36911 1.15930 0.83086 0.83420 0.76031 0.94530 0.99044 1.11222 -0.01793 0.17415 0.34714 1.15930 0.83086 0.83417 0.76029 0.94530 0.99045 1.11227 -0.01796 0.17423 0.34719 1.17439 0.81418 0.75841 0.50558 0.81356 0.86176 0.90564 0.05148 0.02055 0.11817 1.17439 0.81418 0.75842 0.50558 0.81346 0.86177 0.90570 0.05142 0.02056 0.11816 1.17431 0.81429 0.75018 0.62283 0.85560 0.86471 0.92019 0.15989 0.09005 0.22220 1.17431 0.81429 0.75018 0.62283 0.85556 0.86473 0.92022 0.15991 0.09006 0.22223 1.17447 0.81392 0.77262 0.38198 0.84948 0.94183 0.75776 -0.05566 -0.16503 0.19855 1.17447 0.81392 0.77262 0.38202 0.84950 0.94182 0.75774 -0.05581 -0.16559 0.19861 1.17422 0.81435 0.72882 0.69833 0.89009 0.92914 0.90576 0.16550 0.21829 0.17769 1.17422 0.81435 0.72882 0.69833 0.89013 0.92914 0.90573 0.16557 0.21826 0.17769 1.17457 0.81384 0.78817 0.34171 0.91348 0.86398 0.71429 0.08138 0.05092 0.18807 1.17457 0.81384 0.78819 0.34181 0.91345 0.86395 0.71430 0.08176 0.05088 0.18794 1.17426 0.81408 0.74005 0.56300 0.89080 0.93070 0.83356 0.13683 0.15652 0.28004 1.17426 0.81408 0.74004 0.56314 0.89081 0.93069 0.83356 0.13750 0.15661 0.27995 0.51463 0.22595 0.51461 0.22585 0.51210 0.24660 0.51079 0.24353 0.51210 0.24661 0.51080 0.24352 0.50783 0.28077 0.50851 0.27276 0.50521 0.23094 0.50851 0.27278 0.50522 0.23098 0.50783 0.28075 0.50826 0.23129 0.50826 0.23127 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 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 -0.244249 -0.244324 -0.135968 -0.136086 -0.023714 -0.023648 -0.474255 -0.474315 0.330083 0.330696 -0.702180 -0.702231 0.069577 0.069318 -0.519837 -0.520630 0.259424 0.259540 0.241304 0.245676 0.241286 0.245686 0.211400 0.218728 0.263855 0.218714 0.263801 0.211423 0.260453 0.260473 0.00000 3.55216860e-05 -4.99774725e-04 7.83809382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0013 1.9922 1.9922 -68.8146 -100.7865 -92.8812 -16.2784 0.0198 0.0195 18.6795 -13.2924 -5.3871 -16.2784 0.0198 0.0195 0.0122 -0.0334 -33.7859 0.0011 -0.0127 0.9531 0.0096 -0.0039 -13.0320 -2.2113 -4720.7836 -962.4625 -180.9971 -67.6669 -0.0694 -125.2015 0.1947 -0.1372 0.1041 -1015.0484 -894.5381 -182.8940 0.1112 0.0459 -4.6736 0 -724.5807377 4.312E-9 8.998E-5 13.8877536,-9.8825729,-4.0051808,-12.1026038,0.0146845,0.0144662 C01 [X(C12H14N2O2)] 0.0000355 -0.0004998 0.7838094 @ 0.000000471 0.000007130 0.000189615 -0.000025080 -0.000033709 -0.000188083 -0.000017254 -0.000009117 0.000044868 0.000017651 0.000006276 0.000026571 -0.000027609 0.000035153 0.000011831 0.000011435 -0.000039330 0.000015766 0.000023270 -0.000004002 0.000011550 -0.000006199 -0.000006491 0.000021005 0.000008132 0.000005207 0.000126651 -0.000019747 0.000019018 -0.000156541 0.000011121 -0.000026721 0.000021738 -0.000014636 0.000032256 0.000022904 0.000002126 -0.000026378 -0.000529353 0.000031403 0.000072308 0.000503301 0.000029896 -0.000005222 -0.000143500 -0.000024706 -0.000013633 0.000162448 -0.000029983 -0.000000978 -0.000011785 0.000037272 -0.000001262 -0.000029240 0.000008722 -0.000000709 -0.000004057 -0.000005611 -0.000016262 -0.000012989 -0.000001927 0.000001410 -0.000009422 0.000000917 0.000015744 -0.000009599 0.000008773 -0.000040127 -0.000019175 -0.000038162 0.000008263 -0.000015512 0.000017989 0.000003197 0.000000290 0.000036002 -0.000005735 -0.000016610 -0.000025026 -0.000008026 0.000005906 -0.000007699 0.000034651 -0.000021173 -0.000018300 -0.000002522 -0.000007499 0.000016761 -0.000000390 0.000010093 204.1405999999999 AuxInfo=1/0/N:11,12,15,16,7,8,5,6,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s3;s4;s5;s6;s1s9;s2s10;s9s14;s10s13;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000256651 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:11,12,15,16,7,8,5,6,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s3;s4;s5;s6;s1s9;s2s10;s9s14;s10s13;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7332.inp" -scrdir="/scratch/" chk=000256651-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 000256651 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 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 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 1.0078250 1.0078250 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 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| 0.000534 0.000090 0.017223 0.004809 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.500790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.0475904594 188 440 188 58 58 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,16,7,8,5,6,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s3;s4;s5;s6;s1s9;s2s10;s9s14;s10s13;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505158 0.000000 2.766737 4.828589 0.000000 4.828544 2.767058 5.608409 0.000000 2.980135 6.129234 1.475858 6.735132 0.000000 6.129948 2.979118 6.735143 1.475852 7.847759 0.000000 4.045737 5.535664 1.475616 6.770459 1.547734 7.743158 0.000000 5.536334 4.045073 6.770518 1.475621 7.743215 1.547735 7.942086 0.000000 2.434656 3.659627 1.371423 4.245221 2.615301 5.368235 2.606388 5.421087 0.000000 3.659733 2.434626 4.245227 1.371423 5.368227 2.615275 5.421021 2.606426 2.880528 0.000000 3.460442 7.368844 2.569267 7.751097 1.515635 8.985321 2.686765 8.732355 3.750130 6.411635 0.000000 7.368774 3.460908 7.751000 2.569235 8.985226 1.515631 8.732190 2.686773 6.411527 3.750051 10.093092 0.000000 1.281085 4.226432 2.456319 3.752845 3.225889 5.036146 3.819504 4.660339 1.528654 2.481660 4.074001 6.229143 0.000000 4.226687 1.281083 3.752842 2.456300 5.036274 3.226059 4.660382 3.819691 2.481670 1.528666 6.229211 4.073827 2.947607 0.000000 3.689212 2.402375 2.428748 3.752619 3.758244 4.642421 3.232926 5.075104 1.390132 2.536430 4.982611 5.516406 2.542652 1.447691 0.000000 2.402417 3.689061 3.752584 2.428720 4.642437 3.758291 5.075059 3.233034 2.536415 1.390135 5.516495 4.982542 1.447686 2.542691 2.903906 0.000000 2.873505 6.249299 2.178633 6.669604 1.098524 7.699923 2.252528 7.522008 2.896882 5.338911 2.217105 8.953743 3.217911 5.149247 4.020796 4.546168 0.000000 6.250975 2.870581 6.669703 2.178655 7.699994 1.098530 7.522033 2.252516 5.339015 2.896892 8.953894 2.217108 5.149003 3.218449 4.546182 4.020952 7.457186 0.000000 4.846913 6.108705 2.191765 7.511376 2.288030 8.503237 1.095795 8.762655 3.385387 6.184612 2.910686 9.377992 4.645941 5.324607 3.878267 5.895240 3.174411 8.334736 0.000000 4.561812 5.298983 2.207578 6.765965 2.287131 7.563721 1.098446 7.894245 2.922375 5.464621 3.606529 8.569172 4.184910 4.570410 3.224319 5.287705 2.549660 7.195068 1.854782 0.000000 6.108672 4.847180 7.511435 2.191786 8.503306 2.288021 8.762660 1.095794 6.184672 3.385449 9.378183 2.910687 5.324718 4.645959 5.895315 3.878339 8.334722 3.174383 9.537823 8.801508 0.000000 5.300670 4.560073 6.766071 2.207574 7.563823 2.287137 7.894292 1.098446 5.464746 2.922419 8.569374 3.606550 4.570229 4.185326 5.287746 3.224536 7.195090 2.549646 8.801551 7.797150 1.854782 0.000000 4.335818 8.264798 3.472589 8.713924 2.165735 9.901751 3.209678 9.648850 4.684713 7.367191 1.105110 11.053056 5.020449 7.152957 5.874377 6.461639 2.570846 9.797227 3.349595 3.974026 10.329312 9.411105 0.000000 4.033862 7.459961 2.739011 8.000626 2.172453 9.267694 2.823277 9.093416 3.983491 6.676945 1.103792 10.253037 4.486588 6.378516 5.092087 5.889431 3.123643 9.308732 2.658904 3.879207 9.688912 9.055910 1.794928 0.000000 2.910507 7.546642 2.996882 7.527908 2.147801 8.831211 3.532185 8.395337 3.898374 6.248423 1.103342 9.977226 3.799472 6.329471 5.245275 5.179783 2.559952 8.883873 3.880428 4.417500 8.959198 8.195213 1.796677 1.790765 0.000000 7.459099 4.035599 8.000487 2.738974 9.267568 2.172448 9.093218 2.823285 6.676794 3.983412 10.253013 1.103792 6.378564 4.486200 5.889355 5.091947 9.308547 3.123645 9.688688 9.055679 2.658916 3.879224 11.260889 10.349850 10.060807 0.000000 7.546352 2.911489 7.527725 2.996825 8.831025 2.147790 8.395083 3.532177 6.248226 3.898234 9.977127 1.103342 6.329347 3.799152 5.179620 5.245124 8.883637 2.559968 8.958915 8.194926 3.880423 4.417498 10.932817 10.060732 9.973753 1.790758 0.000000 8.265193 4.335454 8.713864 3.472568 9.901698 2.165733 9.648718 3.209695 7.367126 4.684656 11.053094 1.105111 7.152853 5.020414 6.461553 5.874376 9.797127 2.570834 10.329147 9.410937 3.349590 3.974072 11.985146 11.260941 10.932957 1.794930 1.796689 0.000000 4.596636 2.647543 2.716555 4.621222 3.999169 5.333361 3.048632 5.972854 2.169769 3.523287 5.241611 6.044487 3.547975 2.174522 1.095206 3.998612 4.374846 5.144607 3.499630 2.890019 6.804542 6.226885 6.050781 5.233025 5.703719 6.478626 5.528108 6.957502 0.000000 2.647499 4.596508 4.621140 2.716498 5.333446 3.999370 5.972863 3.048905 3.523257 2.169778 6.044523 5.241555 2.174523 3.548027 3.998611 1.095208 5.144825 4.375316 6.804429 6.227021 3.499683 2.890687 6.957617 6.478524 5.528178 5.232740 5.703556 6.050885 5.093529 0.000000 C12H14N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,16,7,8,5,6,9,10,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s3;s4;s5;s6;s1s9;s2s10;s9s14;s10s13;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4366777 0.2568232 0.2227924 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= 7750 NPrTT= 39718 LenC2= 6891 LenP2D= 22877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.76D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.249970105903 -724.334707091134 -0.084736985232 -724.401699725692 -0.066992634557 -723.996129211209 0.405570514483 -724.555970866667 -0.559841655459 -724.577905575877 -0.021934709209 -724.580404293758 -0.002498717882 -724.580675990455 -0.000271696696 -724.580680203428 -0.000004212973 -724.580687021554 -0.000006818125 -724.580752439131 -0.000065417577 -724.580752504758 -0.000000065627 -724.580752480432 0.000000024326 -724.580752566450 -0.000000086018 -724.580752599712 -0.000000033262 -724.580752605317 -0.000000005605 -724.580752605515 -0.000000000198 -724.580752605581 -0.000000000066 -724.580752605574 0.000000000008 -724.580752606 19 7.211698623695e+02 -3.773306840555e+03 1.285508635120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 17766 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= 8.11D-15 1.08D-09 XBig12= 1.55D+03 3.56D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.01D+03 5.71D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 1.82D+00 1.05D-01. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 4.65D-04 1.98D-03. 61 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 6.84D-08 2.86D-05. 7 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 9.31D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.46D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.148 20.050 146.573 -0.008 -0.001 84.517 691.117 186.915 339.534 -0.140 -0.107 138.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1575.800S 2018-02-23T21:35:03.000+01:00 -18.74361 -18.74359 -14.04229 -14.04227 -9.98365 -9.98362 -9.96821 -9.96818 -9.96123 -9.96122 -9.95269 -9.95267 -9.90265 -9.90263 -9.89375 -9.89375 -0.94139 -0.93802 -0.91893 -0.91767 -0.77537 -0.74416 -0.68416 -0.66379 -0.64813 -0.64810 -0.57381 -0.56421 -0.54368 -0.54079 -0.50963 -0.49213 -0.46400 -0.45886 -0.43871 -0.43301 -0.39649 -0.38567 -0.38425 -0.37967 -0.37410 -0.36782 -0.35865 -0.35412 -0.34753 -0.34280 -0.33398 -0.33325 -0.31593 -0.30663 -0.29725 -0.29462 -0.29457 -0.27382 -0.20641 -0.20150 -0.19772 -0.18728 -0.12720 -0.02889 -0.01107 0.03916 0.04537 0.07173 0.07467 0.08929 0.09026 0.09028 0.09587 0.10668 0.10799 0.11036 0.13927 0.13941 0.14417 0.14797 0.15448 0.15630 0.16945 0.17003 0.17602 0.17718 0.19426 0.20526 0.22324 0.22863 0.23080 0.23390 0.24851 0.25069 0.25459 0.26863 0.27407 0.27918 0.28243 0.29004 0.29547 0.30200 0.31130 0.31140 0.33006 0.33172 0.34158 0.34465 0.34903 0.35281 0.36785 0.38135 0.38293 0.39397 0.40250 0.41295 0.41701 0.41974 0.43895 0.43984 0.44849 0.46044 0.46961 0.47094 0.49541 0.50906 0.51565 0.52465 0.55259 0.55415 0.58406 0.58835 0.59380 0.62589 0.65602 0.69855 0.72405 0.75453 0.76069 0.77644 0.79892 0.81436 0.82108 0.84819 0.85884 0.86288 0.86451 0.91266 0.91606 0.94850 0.95026 0.96403 0.97488 1.00083 1.01262 1.03462 1.05563 1.05619 1.07058 1.09312 1.09596 1.10641 1.12544 1.13123 1.14611 1.16682 1.18591 1.20025 1.27904 1.31175 1.34007 1.37316 1.40176 1.51318 1.68811 1.75655 22.26404 22.43696 22.43934 22.54645 22.55761 22.56125 22.56904 22.58002 22.62946 22.62973 22.71222 22.73717 31.48955 31.54091 41.55581 41.58587 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 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 -0.244240 -0.244314 -0.135963 -0.136081 -0.023716 -0.023650 -0.474276 -0.474335 0.330053 0.330668 -0.702185 -0.702236 0.069566 0.069305 -0.519808 -0.520602 0.259426 0.259542 0.241310 0.245683 0.241292 0.245694 0.211402 0.218730 0.263859 0.218715 0.263805 0.211425 0.260455 0.260475 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 O O N N C C C C C C C C C C C C -0.244240 -0.244314 -0.135963 -0.136081 0.235710 0.235892 0.012718 0.012651 0.330053 0.330668 -0.008193 -0.008290 0.069566 0.069305 -0.259354 -0.260127 0.00000 6.08208269e-05 -7.96303111e-04 7.83797731e-01 2.87147573e+02 2.00502701e+01 1.46573284e+02 -7.55266548e-03 -5.10469733e-04 8.45168490e+01 -4.0120 -0.0005 -0.0002 0.0006 4.3570 15.9782 37.8915 65.7835 66.6025 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 37.8811 65.7780 66.5927 83.5568 111.5146 128.3360 128.5200 194.4131 194.8528 213.1437 218.3855 228.0126 278.2378 322.2424 353.0426 389.3990 392.0944 417.4412 435.3916 454.3141 478.5607 485.0908 579.0047 604.9296 657.6376 731.5766 749.7700 774.2635 776.5225 785.7095 839.4139 852.6915 853.6642 884.8728 895.0550 901.9547 974.4196 988.0947 1018.7997 1018.9415 1080.0929 1080.4991 1097.7826 1103.4226 1122.9635 1125.7453 1151.2643 1151.9983 1185.9018 1187.4061 1209.3489 1241.3085 1300.9701 1336.3350 1349.9310 1352.6268 1389.4121 1390.5061 1431.9543 1434.0739 1459.2261 1459.2962 1470.7014 1471.2571 1480.5256 1480.9621 1530.3006 1554.7314 1593.4689 1620.0739 2992.0250 2992.1386 3061.9191 3062.0709 3085.3201 3085.3625 3096.2564 3096.3046 3108.6138 3108.7336 3149.3478 3151.5931 3171.1283 3171.1691 4.3943 3.5197 4.5242 3.5562 3.5893 4.5999 3.1996 2.6687 4.6841 1.1202 1.3273 4.1123 3.4278 5.0924 7.2694 2.4238 2.4851 4.4951 3.5164 4.3253 7.0884 5.4819 5.3595 5.7927 4.8941 7.5512 2.2526 3.5377 3.0064 2.7355 2.3978 2.0463 1.5457 1.4552 1.3137 2.0164 3.8895 3.9020 1.2191 1.1616 1.4588 1.4691 1.4020 1.3587 1.4711 1.4752 1.8910 1.9062 2.4129 2.4507 1.4072 5.8349 1.5711 2.4127 2.4155 1.7229 1.2672 1.2730 2.7335 2.7269 1.0505 1.0517 1.4109 1.3910 1.0712 1.0830 9.2018 9.1041 9.9089 7.6798 1.0356 1.0355 1.0538 1.0538 1.0950 1.0951 1.0971 1.0972 1.0973 1.0972 1.0911 1.0915 1.1164 1.1164 0.0037 0.0090 0.0118 0.0146 0.0263 0.0446 0.0311 0.0594 0.1048 0.0300 0.0373 0.1260 0.1564 0.3116 0.5338 0.2165 0.2251 0.4615 0.3927 0.5260 0.9565 0.7600 1.0586 1.2489 1.2471 2.3811 0.7461 1.2495 1.0681 0.9950 0.9954 0.8766 0.6637 0.6713 0.6201 0.9665 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