Gaussian 09 GINC-KIMIK2123 CBGUSER 000004387 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.12189999999993 0 1 AuxInfo=1/0/N:15,14,8,7,13,10,9,11,12,4,6,5,3,1,2/CRV:8.3,9.3,12.2,15.1/rA:35OO1NNN2NCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s13;s14;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s13;s13;s14;s14;s15;s15;s15;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32415.inp" -scrdir="/scratch/" chk=000004387.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000004387 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 15 15 15 11 35 11 10 12 23 9 24 25 12 13 12 33 34 8 9 16 17 10 18 19 11 20 21 22 14 26 27 15 28 29 30 31 32 1.3595 0.981 1.2242 1.4435 1.3851 1.0164 1.4626 1.0188 1.0193 1.3006 1.4569 1.3796 1.0137 1.0143 1.5372 1.5362 1.0976 1.0977 1.528 1.0965 1.0967 1.5183 1.0958 1.0961 1.0962 1.5236 1.0966 1.0969 1.5221 1.096 1.0966 1.0948 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 11 10 10 12 9 9 24 12 12 12 33 8 8 8 9 9 16 7 7 7 10 10 18 4 4 4 7 7 11 3 3 3 8 8 21 1 1 2 3 3 5 5 5 5 14 14 26 13 13 13 15 15 28 14 14 14 30 30 31 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 35 12 23 23 24 25 25 13 33 34 34 9 16 17 16 17 17 10 18 19 18 19 19 7 11 20 11 20 20 8 21 22 21 22 22 2 9 9 5 6 6 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 111.8471 124.7184 117.095 118.1866 110.3745 109.5813 106.0513 117.2989 122.2622 121.0909 116.6468 114.5178 108.5221 109.1107 108.8951 109.2947 106.1692 112.4035 110.0468 110.0537 108.7105 108.8167 106.6287 111.5366 108.152 107.7623 111.9964 109.7572 107.4596 111.001 109.4632 109.5176 109.5542 109.5143 107.7275 122.5959 111.9213 125.4827 122.1819 111.0139 126.8042 109.8454 110.425 110.6737 108.3806 109.0182 108.4439 112.6302 109.1246 109.7716 109.1243 108.8704 107.1687 110.0586 111.573 110.9773 107.7217 107.999 108.3818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 35 35 12 12 12 23 23 23 10 10 23 23 24 24 24 25 25 25 13 13 12 12 12 33 33 34 34 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 4 4 7 7 20 20 5 5 5 26 26 26 27 27 27 13 13 13 28 28 28 29 29 29 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 13 13 13 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 9 8 21 22 8 21 22 5 6 5 6 7 11 20 7 11 20 3 6 14 26 27 3 5 3 5 10 18 19 10 18 19 10 18 19 4 11 20 4 11 20 4 11 20 3 21 22 3 21 22 3 21 22 1 2 1 2 1 2 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 -0.127 179.9762 -179.6209 59.3212 -58.5769 0.4724 -120.5855 121.5164 -0.0328 179.9836 179.8729 -0.1107 -62.3168 61.2656 177.1513 54.1171 177.6995 -66.4148 -179.9735 0.0074 -179.8933 60.626 -59.4639 179.9154 -0.0673 -0.0055 -179.9882 177.6219 -61.0608 56.1641 55.7395 177.0568 -65.7183 -59.5315 61.7859 179.0107 63.8465 -57.5283 -176.7979 -174.4749 64.1503 -55.1193 -58.9006 179.7246 60.455 -179.838 -58.8337 59.116 58.0836 179.0879 -62.9625 -57.6765 63.3279 -178.7225 175.9476 -3.9456 -60.748 119.3588 59.8649 -120.0283 60.5073 -178.1445 -60.9734 -178.7699 -57.4217 59.7495 -60.9195 60.4287 177.5998 176.9386 -63.5349 57.4468 55.5902 175.1167 -63.9016 -61.0699 58.4566 179.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7310 LenP2D= 23383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.31D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00149 0.00222 0.00344 0.00373 0.00445 0.00461 0.00537 0.00652 0.00815 0.01328 0.01913 0.02014 0.02260 0.02284 0.02898 0.03232 0.03439 0.03670 0.03695 0.04404 0.04450 0.04820 0.04858 0.04914 0.04950 0.05279 0.05372 0.05542 0.05576 0.05770 0.06120 0.06772 0.08178 0.08316 0.08564 0.09316 0.11006 0.12042 0.12195 0.12427 0.12788 0.13585 0.13984 0.14415 0.15074 0.15542 0.15817 0.16002 0.16038 0.16066 0.16253 0.18213 0.18578 0.21148 0.21892 0.22011 0.22167 0.22372 0.23246 0.23948 0.24967 0.25836 0.26280 0.28348 0.28926 0.29578 0.30141 0.30369 0.30620 0.32113 0.33858 0.33898 0.33990 0.34041 0.34071 0.34096 0.34120 0.34133 0.34174 0.34217 0.34281 0.34308 0.34346 0.34634 0.38450 0.39067 0.40007 0.41569 0.44540 0.45164 0.45249 0.45713 0.46959 0.49431 0.50735 0.51821 0.68921 0.90359 RFO step: Lambda=-1.74572268D-08. 1 2 3 0.00118757 0.00000118 0.00000000 0.00000049 0.00000018 0.00000018 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 R33 R34 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 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.64333 1.88129 2.36481 2.78016 2.65453 1.93287 2.76400 1.93214 1.92756 2.48191 2.78974 2.66531 1.91974 1.92391 2.91491 2.97240 2.09207 2.09553 2.91208 2.09239 2.09913 2.88010 2.09471 2.10230 2.08651 2.91954 2.10661 2.11609 2.91376 2.09575 2.09125 2.08941 2.08713 2.09281 1.90696 2.09654 2.02994 2.02968 2.00966 2.02294 2.01612 2.08730 2.07539 2.10006 2.05808 1.99398 1.92738 1.91202 1.89561 1.86398 1.86564 1.94672 1.91983 1.91116 1.90675 1.91559 1.86186 2.01310 1.88696 1.92861 1.90675 1.85991 1.86298 1.93423 1.94072 1.87588 1.92640 1.93701 1.84732 2.13313 1.94576 2.20388 2.10380 1.96883 2.21052 1.91612 1.92893 1.96710 1.89214 1.89302 1.86432 1.96099 1.90390 1.88446 1.92338 1.91392 1.87481 1.94696 1.91336 1.93905 1.89390 1.88342 1.88547 0.00080 3.11303 -2.90032 1.23331 -0.78100 0.78047 -1.36910 2.89978 -0.01835 3.11582 2.58412 -0.56489 -1.67400 0.46573 2.49869 0.75548 2.89521 -1.35502 3.01964 -0.11343 -2.82854 1.36827 -0.71632 3.02823 -0.12133 -0.45342 2.68021 -3.02302 -0.90443 1.13634 1.11741 -3.04719 -1.00642 -0.93290 1.18569 -3.05673 1.06982 -1.05932 -3.06597 -3.05344 1.10060 -0.90605 -1.04706 3.10699 1.10034 -3.11675 -0.95895 1.08349 1.04027 -3.08511 -1.04267 -0.99548 1.16232 -3.07843 2.83890 -0.33351 -1.24088 1.86990 0.76379 -2.40862 1.12976 -3.01526 -0.98302 -3.04468 -0.90653 1.12571 -1.02650 1.11166 -3.13928 -3.08293 -0.98473 1.09795 1.07314 -3.11184 -1.02917 -0.98714 1.11106 -3.08945 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00006 0.00008 0.00006 -0.00003 -0.00002 0.00004 -0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00016 0.00003 0.00002 0.00000 0.00001 -0.00005 0.00010 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0.00021 0.00025 -0.00005 -0.00002 -0.00005 -0.00004 -0.00001 -0.00004 -0.00008 -0.00005 -0.00008 -0.00003 0.00000 0.00003 -0.00007 -0.00007 -0.00001 -0.00004 0.00000 -0.00001 0.00007 0.00005 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00013 0.00004 0.00005 -0.00001 0.00002 0.00005 0.00005 0.00000 0.00019 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00007 -0.00003 0.00006 0.00002 0.00003 0.00000 -0.00001 0.00003 0.00004 -0.00006 -0.00006 0.00005 0.00004 0.00002 0.00001 -0.00010 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00006 -0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00009 0.00078 0.00087 0.00085 0.00033 0.00043 0.00040 -0.00032 -0.00018 0.00012 0.00026 -0.00003 -0.00008 0.00002 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0.00007 0.00000 0.00009 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00018 0.00000 -0.00007 -0.00014 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00010 0.00003 0.00007 0.00007 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00189 0.00194 0.00201 0.00105 0.00109 0.00116 -0.00033 -0.00033 0.00055 0.00055 0.00023 0.00020 0.00022 0.00035 0.00032 0.00034 -0.00001 -0.00001 -0.00019 -0.00018 -0.00018 -0.00129 -0.00129 0.00006 0.00006 -0.00150 -0.00158 -0.00156 -0.00148 -0.00156 -0.00154 -0.00143 -0.00150 -0.00149 -0.00053 -0.00053 -0.00051 -0.00056 -0.00056 -0.00053 -0.00055 -0.00055 -0.00053 -0.00057 -0.00054 -0.00063 -0.00051 -0.00048 -0.00057 -0.00052 -0.00049 -0.00058 -0.00006 -0.00009 -0.00006 -0.00008 -0.00009 -0.00012 0.00010 0.00010 0.00013 0.00006 0.00006 0.00009 0.00019 0.00019 0.00022 0.00006 0.00006 0.00005 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 2.64329 1.88129 2.36485 2.78006 2.65450 1.93283 2.76399 1.93214 1.92756 2.48192 2.78987 2.66533 1.91971 1.92387 2.91490 2.97231 2.09207 2.09554 2.91209 2.09238 2.09913 2.88013 2.09473 2.10232 2.08653 2.91953 2.10660 2.11605 2.91378 2.09575 2.09125 2.08940 2.08713 2.09281 1.90698 2.09669 2.03014 2.02976 2.00966 2.02296 2.01617 2.08730 2.07549 2.10022 2.05823 1.99404 1.92734 1.91198 1.89559 1.86402 1.86563 1.94658 1.91985 1.91123 1.90675 1.91567 1.86183 2.01312 1.88697 1.92863 1.90672 1.85989 1.86299 1.93441 1.94072 1.87581 1.92626 1.93705 1.84730 2.13311 1.94578 2.20388 2.10384 1.96881 2.21051 1.91609 1.92890 1.96700 1.89217 1.89309 1.86439 1.96096 1.90395 1.88446 1.92336 1.91391 1.87481 1.94698 1.91335 1.93903 1.89390 1.88342 1.88548 0.00077 3.11297 -2.89842 1.23525 -0.77899 0.78151 -1.36800 2.90094 -0.01869 3.11549 2.58468 -0.56434 -1.67377 0.46593 2.49891 0.75583 2.89553 -1.35468 3.01963 -0.11344 -2.82872 1.36809 -0.71651 3.02694 -0.12262 -0.45336 2.68027 -3.02451 -0.90600 1.13478 1.11593 -3.04874 -1.00796 -0.93432 1.18419 -3.05821 1.06929 -1.05985 -3.06648 -3.05400 1.10005 -0.90658 -1.04761 3.10643 1.09981 -3.11732 -0.95949 1.08286 1.03976 -3.08559 -1.04324 -0.99600 1.16183 -3.07900 2.83884 -0.33360 -1.24093 1.86981 0.76370 -2.40874 1.12986 -3.01517 -0.98290 -3.04462 -0.90647 1.12580 -1.02630 1.11185 -3.13906 -3.08287 -0.98466 1.09800 1.07316 -3.11181 -1.02915 -0.98711 1.11110 -3.08942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.004847 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.650297e-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 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 15 15 15 11 35 11 10 12 23 9 24 25 12 13 12 33 34 8 9 16 17 10 18 19 11 20 21 22 14 26 27 15 28 29 30 31 32 1.3988 0.9955 1.2514 1.4712 1.4047 1.0228 1.4626 1.0224 1.02 1.3134 1.4763 1.4104 1.0159 1.0181 1.5425 1.5729 1.1071 1.1089 1.541 1.1072 1.1108 1.5241 1.1085 1.1125 1.1041 1.545 1.1148 1.1198 1.5419 1.109 1.1066 1.1057 1.1045 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 11 10 10 12 9 9 24 12 12 12 33 8 8 8 9 9 16 7 7 7 10 10 18 4 4 4 7 7 11 3 3 3 8 8 21 1 1 2 3 3 5 5 5 5 14 14 26 13 13 13 15 15 28 14 14 14 30 30 31 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 35 12 23 23 24 25 25 13 33 34 34 9 16 17 16 17 17 10 18 19 18 19 19 7 11 20 11 20 20 8 21 22 21 22 22 2 9 9 5 6 6 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 109.2607 120.1231 116.307 116.2921 115.1449 115.9058 115.515 119.5933 118.9114 120.3249 117.9195 114.2468 110.4305 109.5507 108.6107 106.7979 106.893 111.539 109.9979 109.5015 109.2488 109.755 106.677 115.3424 108.115 110.5014 109.2489 106.565 106.7411 110.823 111.1948 107.4802 110.3747 110.9823 105.8438 122.2193 111.4838 126.2728 120.539 112.8059 126.6535 109.7858 110.5196 112.7063 108.4117 108.4621 106.8175 112.3564 109.0856 107.9718 110.2014 109.6597 107.4185 111.5525 109.6277 111.0993 108.5123 107.9121 108.0293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 35 35 12 12 12 23 23 23 10 10 23 23 24 24 24 25 25 25 13 13 12 12 12 33 33 34 34 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 4 4 7 7 20 20 5 5 5 26 26 26 27 27 27 13 13 13 28 28 28 29 29 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 13 13 13 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 9 8 21 22 8 21 22 5 6 5 6 7 11 20 7 11 20 3 6 14 26 27 3 5 3 5 10 18 19 10 18 19 10 18 19 4 11 20 4 11 20 4 11 20 3 21 22 3 21 22 3 21 22 1 2 1 2 1 2 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 0.0459 178.3632 -166.1759 70.6632 -44.7483 44.7175 -78.4434 166.1451 -1.0516 178.5232 148.0594 -32.3658 -95.913 26.6845 143.1645 43.2856 165.8831 -77.6369 173.0124 -6.4991 -162.0631 78.3963 -41.0423 173.5048 -6.9517 -25.979 153.5645 -173.2061 -51.8199 65.1074 64.0229 -174.5909 -57.6636 -53.451 67.9352 -175.1375 61.2962 -60.6947 -175.6672 -174.9492 63.0599 -51.9126 -59.992 178.0172 63.0447 -178.5767 -54.9437 62.0796 59.603 -176.764 -59.7407 -57.0371 66.5959 -176.3808 162.6572 -19.1086 -71.097 107.1372 43.7621 -138.0037 64.7308 -172.7619 -56.3231 -174.4475 -51.9401 64.4987 -58.8139 63.6934 -179.8677 -176.6388 -56.4208 62.9076 61.4865 -178.2954 -58.967 -56.5588 63.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:15,14,8,7,13,10,9,11,12,4,6,5,3,1,2/CRV:8.3,9.3,12.2,15.1/rA:35OO1NNN2NCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s13;s14;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s13;s13;s14;s14;s15;s15;s15;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267207 0.000000 5.590531 5.730526 0.000000 3.630040 2.714388 5.385711 0.000000 7.297246 7.876041 2.351353 7.326392 0.000000 7.647502 7.653488 2.278609 7.500936 2.396817 0.000000 2.937807 3.504183 3.819693 2.479665 5.377861 6.097693 0.000000 3.552753 3.656022 2.449415 3.078876 4.393054 4.688944 1.537247 0.000000 2.386424 2.441693 5.033803 1.462557 6.826449 7.265735 1.536247 2.585187 0.000000 4.663922 5.116039 1.443546 4.487934 2.901200 3.663738 2.547232 1.528004 3.936577 0.000000 1.359544 1.224199 5.321246 2.414139 7.276623 7.417205 2.532333 3.057309 1.518340 4.454356 0.000000 6.815003 7.089050 1.385055 6.723806 1.300609 1.379591 5.040650 3.782516 6.350109 2.505929 6.657822 0.000000 8.684846 9.279434 3.662076 8.762944 1.456925 2.801743 6.829590 5.837969 8.283274 4.356623 8.707988 2.356338 0.000000 9.313565 10.163289 4.788978 9.486969 2.439469 4.305990 7.385394 6.653138 8.904215 5.125198 9.449054 3.648334 1.523568 0.000000 9.456998 10.262461 5.092186 9.193532 2.955661 5.008681 7.188877 6.642283 8.711733 5.166190 9.484090 4.167394 2.534262 1.522053 0.000000 2.663434 3.925551 4.081513 3.411696 5.340920 6.313531 1.097608 2.154037 2.157985 2.741511 2.799815 5.171712 6.755384 7.175197 7.065543 0.000000 3.930056 4.409584 4.112624 2.720561 5.386004 6.344237 1.097669 2.161686 2.163175 2.780436 3.472969 5.208652 6.800851 7.224567 6.806377 1.755174 0.000000 4.243094 3.762106 2.675994 2.782804 4.761406 4.726926 2.172804 1.096513 2.850794 2.147574 3.429912 4.005165 6.156528 7.074120 6.969874 3.066142 2.508148 0.000000 3.070247 3.116648 2.674557 3.422792 4.767736 4.726736 2.173011 1.096671 2.813889 2.149060 2.693716 4.007685 6.163386 7.084005 7.282747 2.525701 3.072239 1.758770 0.000000 2.627588 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13228 0.85944 0.95053 0.86753 1.25219 1.20867 1.01866 0.48635 0.41907 0.20642 1.13250 0.85918 0.97685 0.83569 1.02482 1.07448 1.29520 0.32998 0.24225 0.43699 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AuxInfo=1/0/N:15,14,8,7,13,10,9,11,12,4,6,5,3,1,2/CRV:8.3,9.3,12.2,15.1/rA:35OO1NNN2NCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s13;s14;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s13;s13;s14;s14;s15;s15;s15;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321458 0.000000 5.928509 5.609233 0.000000 3.645105 2.773819 5.458250 0.000000 7.705091 7.750141 2.360734 7.120124 0.000000 8.174023 7.684410 2.344868 7.615317 2.434320 0.000000 3.028964 3.442539 3.848731 2.565714 5.250538 6.182622 0.000000 3.751672 3.514433 2.480113 3.156310 4.311413 4.797620 1.542505 0.000000 2.416811 2.479031 5.094383 1.462643 6.721175 7.401629 1.572926 2.616521 0.000000 4.964870 5.012386 1.471196 4.528321 2.814043 3.721859 2.549390 1.541006 3.972372 0.000000 1.398789 1.251404 5.401678 2.418340 7.327420 7.644668 2.525380 3.066781 1.524081 4.516476 0.000000 7.248768 7.012820 1.404715 6.697165 1.313373 1.410420 5.027121 3.790718 6.370347 2.492376 6.775881 0.000000 9.175182 9.201249 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3.226790 5.968776 2.122193 7.386344 8.299999 2.167256 3.528386 1.108475 4.715073 2.127158 7.182135 8.791255 9.046032 8.592587 2.425306 2.472819 3.825990 3.851231 0.000000 4.860674 5.383095 2.141380 5.124707 2.954302 4.161693 2.765958 2.192274 4.282166 1.112490 4.730169 2.892323 4.381799 4.973175 5.202032 2.600485 3.010671 3.101082 2.573291 4.853415 0.000000 5.633967 5.677747 2.087917 4.639593 2.579805 3.980412 2.828360 2.193705 4.257998 1.104136 5.108196 2.656501 3.932290 4.343409 4.087967 3.243601 2.564531 2.523070 3.106688 4.893364 1.768463 0.000000 5.724607 5.272078 1.022833 5.614551 3.202707 2.509724 4.139940 2.674078 5.215775 2.131758 5.231091 2.071776 4.463938 5.669116 5.962452 4.412694 4.643362 2.927807 2.481240 6.153822 2.636109 2.985820 0.000000 3.865176 2.347425 5.408984 1.022447 7.286161 7.447148 3.123339 3.276083 2.110831 4.721047 2.486077 6.690323 8.645317 9.201878 8.626102 4.049133 3.533296 2.712051 3.486117 2.948823 5.418705 4.960151 5.420725 0.000000 4.492015 3.750725 5.432105 1.020023 6.844835 7.505477 2.761899 3.332591 2.117404 4.477541 3.345543 6.542098 8.128280 8.410687 7.648070 3.768554 2.590568 2.842139 4.010828 2.604969 5.153438 4.346028 5.755575 1.727516 0.000000 9.585251 9.720002 4.194751 9.253216 2.139112 3.089264 7.307987 6.365931 8.806469 4.861038 9.325692 2.871059 1.114768 2.171986 3.510349 7.332426 7.171970 6.694355 6.733356 9.443047 4.777627 4.699162 4.776151 9.391824 8.981206 0.000000 9.742987 9.515925 4.008403 8.752604 2.170141 2.712002 7.206495 6.168055 8.589367 4.793818 9.231332 2.670319 1.119787 2.176356 2.788096 7.496941 6.963815 6.199455 6.678478 9.307400 5.103967 4.424280 4.701398 8.823136 8.358404 1.794146 0.000000 10.825286 11.029689 5.760206 9.979181 3.422243 5.012558 8.173765 7.522300 9.663108 6.042172 10.497985 4.548307 2.176535 1.109021 2.188232 8.275055 7.709414 7.743571 8.171636 10.151511 6.026590 5.444465 6.584657 10.277202 9.483286 2.440595 2.521397 0.000000 9.362096 9.827398 4.916796 8.823349 2.666397 4.866116 6.794533 6.337601 8.328536 4.854118 9.167539 3.970939 2.160232 1.106643 2.179501 6.756531 6.337922 6.745581 6.998393 8.720292 4.629334 4.276545 5.781653 9.221189 8.393366 2.505790 3.081324 1.785879 0.000000 10.202153 10.396256 5.944509 8.776602 4.006302 6.008975 7.285236 6.979887 8.630118 5.743874 9.754444 5.150585 3.530235 2.202833 1.105666 7.538121 6.532244 7.070107 7.887091 8.971806 5.893136 4.797481 6.941041 9.229671 8.095975 4.355119 3.816851 2.559811 2.519232 0.000000 8.630396 8.673730 4.254681 7.171025 2.667580 4.652180 5.698701 5.250457 7.043800 4.048363 8.102073 3.644573 2.780689 2.177464 1.104464 6.052465 5.037731 5.299088 6.157766 7.506336 4.366521 3.087938 5.268256 7.552493 6.554654 3.816220 3.099803 3.098538 2.535414 1.793822 0.000000 10.237918 10.064168 5.274829 8.585524 3.486091 4.889405 7.321609 6.681033 8.612854 5.467237 9.623044 4.341183 2.855920 2.198485 1.107466 7.741768 6.704687 6.573503 7.519289 9.153561 5.871901 4.612623 6.210705 8.851174 7.928797 3.829821 2.622599 2.537881 3.107018 1.789463 1.789822 0.000000 9.123059 8.695890 3.277029 8.569213 2.693191 1.015883 7.080301 5.747015 8.351150 4.567681 8.631857 2.099218 2.601115 4.124462 4.836501 7.341386 7.181849 5.793548 5.895812 9.219125 4.905703 4.709970 3.490012 8.426982 8.410436 2.589666 2.248839 4.548540 4.709148 5.912513 4.802091 4.728777 0.000000 8.114770 7.353280 2.549267 7.419258 3.297990 1.018087 6.278189 4.795316 7.334537 4.003848 7.474557 2.115607 3.835751 5.286881 5.651009 6.688179 6.535429 4.656502 4.810149 8.309542 4.603550 4.353143 2.447301 7.120446 7.360011 4.090726 3.509833 5.920685 5.811111 6.751638 5.305734 5.511638 1.742717 0.000000 0.995534 2.397333 6.351707 4.364903 8.246493 8.491738 3.886967 4.358868 3.283588 5.557043 1.966318 7.684483 9.712987 10.384101 10.383137 3.575759 4.900224 4.922903 3.710186 3.471141 5.435968 6.336401 5.995954 4.397872 5.279803 10.050825 10.261377 11.453648 10.019523 10.985749 9.383787 10.945508 9.444550 8.370450 0.000000 1.0855986 0.1793447 0.1672011 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7332 LenP2D= 23424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.42D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -723.020275897325 -723.168700958037 -0.148425060712 -723.305371654039 -0.136670696002 -722.334747103575 0.970624550463 -723.361365096852 -1.026617993277 -723.457791510366 -0.096426413514 -723.464272468997 -0.006480958631 -723.464451328040 -0.000178859043 -723.464478001295 -0.000026673256 -723.464505534077 -0.000027532782 -723.464505176027 0.000000358050 -723.464505736733 -0.000000560706 -723.464505745298 -0.000000008564 -723.464505759733 -0.000000014435 -723.464505761239 -0.000000001506 -723.464505761349 -0.000000000111 -723.464505761353 -0.000000000004 -723.464505761 17 7.208707601747e+02 -3.690784321072e+03 1.245738681389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 4160749568 MDV= 3995990404 LenX= 3995990404 LenY= 3995953863 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28256958e-01 8.51965843e-01 4.69986403e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010433493 -0.019689675 0.022642189 -0.014902572 0.035273215 -0.010017352 -0.010115922 0.007988945 -0.003609523 -0.003842330 -0.000206029 -0.010282996 -0.007709603 -0.012218950 0.002052225 0.012840885 0.025765745 -0.004717474 0.010316061 -0.001478605 0.014295021 -0.001402500 -0.000493724 0.000176690 0.000955409 0.002159829 -0.006197615 -0.000156691 -0.006865870 0.001714883 0.006221597 -0.018284917 -0.012211510 -0.010356736 -0.005375906 0.000045095 -0.003738806 -0.006218736 0.004817497 0.001345010 -0.001769546 0.000187005 0.000659209 -0.005971370 -0.000621610 0.001924848 -0.002214475 0.006528190 -0.000321015 -0.004799748 -0.005238200 -0.000979133 0.003066809 -0.008691534 -0.003542442 0.005495593 0.005839137 -0.001527819 -0.006199902 0.003708463 0.001895070 -0.005657065 0.006528965 0.003480653 -0.008010197 -0.002640556 -0.001073178 0.001493335 -0.000314034 -0.004011159 0.013494727 -0.000970233 -0.001777148 -0.010645856 -0.006694695 0.005424002 0.010097599 0.007418746 0.008232844 0.004649755 -0.009888389 0.008481849 0.002278815 0.001763743 -0.003212797 0.000303528 0.006249331 0.004055288 -0.007055945 0.000606492 -0.006039962 0.001460994 -0.000591353 0.002133307 0.001623072 -0.007702696 0.001259526 -0.003314990 0.000953909 -0.000106256 0.002720860 -0.000734470 -0.004842980 0.008598686 0.005596658 0.035273215 0.008044230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.481787014777 -723.481853030978 -0.000066016201 -723.481852320236 0.000000710743 -723.481788262552 0.000064057683 -723.481787954792 0.000000307761 -723.481788469636 -0.000000514844 -723.481788505687 -0.000000036052 -723.481788516696 -0.000000011009 -723.481788517996 -0.000000001299 -723.481788518105 -0.000000000110 -723.481788518107 -0.000000000002 -723.481788518 11 7.199774229202e+02 -3.675326762548e+03 1.238706941914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 4160749568 MDV= 3995990404 LenX= 3995990404 LenY= 3995953863 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818621 -18.775253 -14.004647 -14.000310 -13.972425 -13.946579 -10.042729 -9.981968 -9.952034 -9.917894 -9.906254 -9.904644 -9.896793 -9.875158 -9.863301 -1.024936 -0.944841 -0.884390 -0.812011 -0.802966 -0.777403 -0.713079 -0.681482 -0.663345 -0.611279 -0.594510 -0.555989 -0.530206 -0.526979 -0.495695 -0.483182 -0.472943 -0.463181 -0.429959 -0.426187 -0.419648 -0.408732 -0.402789 -0.394102 -0.388941 -0.374823 -0.366181 -0.352674 -0.346894 -0.341703 -0.331364 -0.317264 -0.308782 -0.305330 -0.292398 -0.285668 -0.282427 -0.277603 -0.273124 -0.241301 -0.203219 -0.181187 -0.177362 -0.169357 -0.057449 0.022093 0.030171 0.051877 0.067338 0.074156 0.101365 0.105721 0.110767 0.113197 0.119184 0.122008 0.130181 0.138026 0.144287 0.151969 0.153934 0.165249 0.168323 0.177771 0.181259 0.186544 0.189589 0.197362 0.202378 0.205981 0.211755 0.214688 0.223252 0.228968 0.236100 0.237772 0.243544 0.267549 0.273028 0.283691 0.290794 0.299168 0.303081 0.309724 0.313358 0.330348 0.336266 0.340197 0.351295 0.359454 0.378858 0.383407 0.390159 0.394770 0.412786 0.416001 0.426321 0.430021 0.443065 0.451337 0.464755 0.472166 0.475665 0.484327 0.492009 0.512468 0.531464 0.544496 0.559269 0.578866 0.591097 0.611274 0.624525 0.632665 0.685374 0.694662 0.705728 0.732243 0.755027 0.760531 0.782833 0.801852 0.804305 0.828556 0.838505 0.854629 0.883140 0.884860 0.917337 0.926140 0.938515 0.957302 0.973237 0.981627 0.993990 1.007295 1.022075 1.026314 1.038921 1.066045 1.082679 1.086282 1.101553 1.116540 1.129372 1.143449 1.156481 1.186458 1.196857 1.229696 1.259261 1.285244 1.336219 1.361420 1.424303 1.445459 1.496705 1.518731 1.624258 1.710234 22.389978 22.420374 22.527125 22.542224 22.596252 22.626495 22.642698 22.671734 22.673306 31.458585 31.487754 31.533804 31.581696 41.454486 41.530135 29.116032 29.117076 22.047165 22.046633 22.049153 22.047081 15.956956 15.960240 15.958969 15.958939 15.959253 15.957616 15.957276 15.958451 15.957877 2.509005 2.847608 1.841227 1.759180 1.888838 1.945345 1.514148 1.473213 1.627993 1.627309 1.514682 1.643038 1.440710 1.595379 1.477104 1.383862 1.311887 1.333541 1.772226 1.543816 1.280135 1.320307 1.596645 1.518100 1.011372 1.644601 1.422268 1.432392 1.203503 1.361143 1.651318 1.318463 1.455493 1.326906 1.246356 1.299073 2.225603 1.215621 1.115218 2.388413 1.693246 1.807285 1.667162 1.689259 2.314239 1.879283 1.554697 1.331913 1.297870 1.240184 1.197459 1.165344 1.284924 1.079869 1.700891 1.360075 1.271824 1.333538 1.485382 1.126463 1.449099 1.330161 1.411577 1.388337 1.369860 1.174649 1.396787 1.474441 1.582280 1.425923 1.113826 1.275539 1.508552 1.744041 1.856675 1.581307 1.542785 1.625090 1.373022 1.255439 1.617905 1.265912 1.454174 1.387130 1.552978 1.471767 1.491985 1.510540 1.994540 1.553602 1.837715 2.006736 1.579809 2.028369 2.136344 1.887826 1.720210 2.010216 2.398491 2.818585 2.505867 2.440109 2.175575 2.256154 2.435486 2.358267 1.956193 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6 N 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13237 0.85936 0.95485 0.88760 1.21127 1.17332 1.05999 0.45015 0.39471 0.28793 1.13254 0.85915 0.97657 0.85346 1.07299 1.08460 1.21750 0.37683 0.27100 0.39767 1.15915 0.83118 0.82139 0.72295 0.94192 0.95296 1.21455 0.11334 0.13668 0.49574 1.15918 0.83133 0.82047 0.75889 1.18138 1.03003 0.89979 0.49356 0.26729 0.18151 1.15966 0.83050 0.86887 0.73791 0.92653 1.04072 0.98162 -0.01057 0.25826 0.31849 1.15908 0.83137 0.81628 0.73729 0.99477 1.00853 1.14331 0.25176 0.28250 0.46079 1.17433 0.81419 0.72539 0.63458 0.84179 0.88755 0.91828 0.05803 0.14092 0.21479 1.17427 0.81420 0.72106 0.62902 0.86624 0.87837 0.92137 0.06618 0.13619 0.19188 1.17435 0.81410 0.73200 0.59344 0.88290 0.90537 0.80874 0.07001 0.15346 0.02012 1.17431 0.81427 0.73169 0.62605 0.86550 0.82778 0.93869 0.06739 0.09675 0.20321 1.17470 0.81387 0.81238 0.25140 0.75770 0.87341 0.78232 0.16381 0.12375 0.09400 1.17444 0.81454 0.78314 0.18385 0.85897 0.85203 0.81823 -0.02854 0.11614 0.18047 1.17435 0.81428 0.73164 0.64127 0.80127 0.89998 0.92476 0.06306 0.15441 0.21222 1.17433 0.81423 0.72784 0.60638 0.90249 0.85213 0.89183 0.16351 0.08103 0.14863 1.17426 0.81439 0.72630 0.67397 0.92448 0.89732 0.87788 0.23481 0.19479 0.16486 0.51128 0.26043 0.51283 0.27244 0.51093 0.27215 0.51438 0.28870 0.51253 0.22822 0.51280 0.27690 0.51086 0.25633 0.49936 0.22603 0.49158 0.19776 0.50072 0.22514 0.51422 0.27792 0.51161 0.32001 0.51447 0.30552 0.51249 0.27807 0.51206 0.28051 0.50813 0.25479 0.51118 0.29366 0.49441 0.17465 0.49366 0.20378 0.47289 0.14768 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 31 32 33 34 35 O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.411557 -0.242323 -0.389862 -0.623433 -0.111977 -0.685685 -0.409843 -0.398769 -0.154491 -0.345655 0.152660 0.246734 -0.417233 -0.362414 -0.683067 0.228283 0.214730 0.216915 0.196925 0.259249 0.210294 0.232809 0.274612 0.310662 0.274136 0.207855 0.168381 0.180012 0.209443 0.207426 0.237081 0.195167 0.330943 0.302556 0.379435 0.00000 4.33137789e-01 9.25486498e-01 5.89817224e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1009 2.3524 0.1499 2.6016 -99.1815 -84.2631 -91.1864 7.3611 -12.2704 0.7472 -7.6378 7.2806 0.3572 7.3611 -12.2704 0.7472 41.3461 32.7087 5.9799 13.3276 49.7557 56.7061 -25.9295 12.2092 -3.8309 -21.2845 -6979.6905 -894.5404 -407.6527 -14.2581 -343.4305 4.9805 -83.9022 -2.2146 -32.0281 -1309.0077 -1215.3082 -231.5825 9.9882 -48.1063 -64.6960 0 -723.4817885 5.464E-9 1.227E-5 -5.6785348,5.4129283,0.2656065,5.4728178,-9.1227312,0.5555381 C01 [X(C9H20N4O2)] 0.4331378 0.9254865 0.0589817 @ 0.000001713 0.000006253 -0.000015454 -0.000012369 0.000024710 -0.000020219 0.000003104 -0.000013833 0.000039800 0.000011674 -0.000004231 0.000002742 -0.000016961 -0.000002181 -0.000009561 0.000001114 -0.000004383 -0.000044213 -0.000007793 0.000001138 -0.000001981 -0.000009887 -0.000008471 0.000005863 0.000012014 -0.000005330 0.000000370 0.000001212 0.000022426 -0.000020539 0.000009496 -0.000037787 0.000043784 -0.000022588 0.000016698 -0.000014143 0.000038789 0.000004279 -0.000005029 -0.000000760 0.000012992 0.000005108 0.000000160 -0.000003482 0.000000515 0.000003507 0.000002378 0.000002541 0.000003640 -0.000004360 0.000004716 0.000001141 -0.000004439 -0.000000329 -0.000004202 0.000002774 -0.000007211 0.000002605 -0.000010588 0.000017407 -0.000007492 0.000010601 0.000000609 0.000004831 -0.000009423 0.000003530 0.000004274 -0.000002264 -0.000017317 -0.000004277 -0.000011678 0.000004500 -0.000003628 -0.000015940 0.000007786 -0.000002179 0.000010300 -0.000003524 -0.000009427 0.000001117 -0.000004783 0.000002259 0.000005187 0.000001089 0.000003123 0.000008103 0.000003323 0.000002009 0.000002540 0.000008623 0.000002731 0.000000087 0.000007374 0.000002094 -0.000001716 0.000004295 -0.000012821 0.000006081 0.000002418 0.000002691 -0.000000398 -0.000004515 0.000000205 0.000002841 0.000002423 196.12189999999993 AuxInfo=1/0/N:15,14,8,7,13,10,9,11,12,4,6,5,3,1,2/CRV:8.3,9.3,12.2,15.1/rA:35OO1NNN2NCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s13;s14;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s13;s13;s14;s14;s15;s15;s15;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000004387 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:15,14,8,7,13,10,9,11,12,4,6,5,3,1,2/CRV:8.3,9.3,12.2,15.1/rA:35OO1NNN2NCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s13;s14;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s13;s13;s14;s14;s15;s15;s15;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2835.inp" -scrdir="/scratch/" chk=000004387-Freq.chk nprocshared=8 mem=31GB #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 000004387 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000213 0.000043 0.083718 0.029244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.027836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1606217771 190 440 190 59 59 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 35 35 35 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 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:15,14,8,7,13,10,9,11,12,4,6,5,3,1,2/CRV:8.3,9.3,12.2,15.1/rA:35OO1NNN2NCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s13;s14;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s13;s13;s14;s14;s15;s15;s15;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321458 0.000000 5.928509 5.609232 0.000000 3.645105 2.773819 5.458250 0.000000 7.705090 7.750140 2.360735 7.120125 0.000000 8.174022 7.684409 2.344868 7.615318 2.434320 0.000000 3.028963 3.442539 3.848731 2.565714 5.250538 6.182623 0.000000 3.751672 3.514432 2.480113 3.156311 4.311413 4.797619 1.542506 0.000000 2.416811 2.479031 5.094382 1.462644 6.721174 7.401629 1.572926 2.616521 0.000000 4.964869 5.012385 1.471196 4.528321 2.814043 3.721859 2.549390 1.541006 3.972372 0.000000 1.398789 1.251403 5.401677 2.418340 7.327419 7.644667 2.525380 3.066781 1.524081 4.516475 0.000000 7.248767 7.012820 1.404716 6.697165 1.313372 1.410420 5.027121 3.790718 6.370347 2.492376 6.775881 0.000000 9.175182 9.201250 3.713661 8.482818 1.476268 2.891640 6.680881 5.767116 8.150748 4.283335 8.797647 2.412327 0.000000 9.739578 9.950205 4.792210 8.888573 2.471913 4.383857 7.065714 6.437914 8.554680 4.967399 9.400065 3.686165 1.544955 0.000000 9.652372 9.713169 4.984664 8.268028 3.032320 4.917909 6.760469 6.256438 8.132828 4.965959 9.158753 4.114224 2.564469 1.541893 0.000000 2.727883 3.844244 4.177876 3.482149 5.408986 6.486416 1.107073 2.190234 2.193436 2.837563 2.775198 5.286179 6.832915 7.183374 7.058656 0.000000 3.983907 4.375668 4.122457 2.796129 5.102129 6.353972 1.108907 2.180321 2.170697 2.740396 3.462742 5.105054 6.439238 6.606201 6.121243 1.780100 0.000000 4.345533 3.521484 2.725637 2.791223 4.612116 4.828279 2.184830 1.107243 2.807977 2.173867 3.347358 3.982310 5.986188 6.680110 6.315439 3.103739 2.571402 0.000000 3.322460 3.006531 2.714841 3.575745 4.822127 4.914885 2.181105 1.110811 2.904988 2.183061 2.762681 4.103901 6.279722 7.117345 7.107618 2.509889 3.096351 1.779273 0.000000 2.524757 3.226790 5.968776 2.122193 7.386344 8.299999 2.167255 3.528386 1.108475 4.715073 2.127158 7.182134 8.791255 9.046032 8.592587 2.425305 2.472819 3.825990 3.851231 0.000000 4.860674 5.383094 2.141380 5.124707 2.954302 4.161693 2.765958 2.192274 4.282165 1.112489 4.730168 2.892323 4.381799 4.973175 5.202031 2.600485 3.010670 3.101081 2.573291 4.853414 0.000000 5.633967 5.677747 2.087917 4.639594 2.579805 3.980412 2.828361 2.193706 4.257998 1.104136 5.108196 2.656501 3.932290 4.343409 4.087966 3.243601 2.564531 2.523069 3.106688 4.893364 1.768463 0.000000 5.724607 5.272078 1.022832 5.614551 3.202707 2.509723 4.139941 2.674077 5.215774 2.131758 5.231090 2.071776 4.463938 5.669116 5.962451 4.412694 4.643361 2.927806 2.481240 6.153821 2.636109 2.985820 0.000000 3.865176 2.347424 5.408983 1.022447 7.286160 7.447148 3.123338 3.276083 2.110831 4.721047 2.486076 6.690323 8.645317 9.201878 8.626102 4.049132 3.533296 2.712051 3.486117 2.948823 5.418704 4.960151 5.420725 0.000000 4.492015 3.750725 5.432105 1.020023 6.844835 7.505477 2.761899 3.332591 2.117404 4.477541 3.345544 6.542098 8.128280 8.410687 7.648070 3.768553 2.590569 2.842139 4.010828 2.604969 5.153438 4.346028 5.755575 1.727517 0.000000 9.585251 9.720002 4.194751 9.253216 2.139111 3.089264 7.307988 6.365931 8.806469 4.861038 9.325691 2.871059 1.114767 2.171986 3.510348 7.332426 7.171970 6.694355 6.733356 9.443046 4.777627 4.699161 4.776151 9.391824 8.981206 0.000000 9.742987 9.515925 4.008403 8.752605 2.170142 2.712003 7.206495 6.168055 8.589367 4.793819 9.231332 2.670319 1.119788 2.176357 2.788096 7.496941 6.963815 6.199455 6.678478 9.307400 5.103968 4.424281 4.701398 8.823136 8.358405 1.794146 0.000000 10.825286 11.029690 5.760206 9.979182 3.422243 5.012559 8.173766 7.522301 9.663108 6.042172 10.497985 4.548307 2.176534 1.109022 2.188232 8.275056 7.709415 7.743571 8.171637 10.151511 6.026590 5.444466 6.584657 10.277203 9.483286 2.440595 2.521397 0.000000 9.362095 9.827398 4.916796 8.823350 2.666396 4.866115 6.794534 6.337601 8.328536 4.854118 9.167539 3.970938 2.160232 1.106643 2.179500 6.756532 6.337922 6.745581 6.998393 8.720292 4.629334 4.276544 5.781653 9.221190 8.393366 2.505789 3.081324 1.785879 0.000000 10.202152 10.396255 5.944509 8.776602 4.006302 6.008975 7.285236 6.979887 8.630118 5.743873 9.754444 5.150585 3.530235 2.202833 1.105666 7.538121 6.532243 7.070106 7.887090 8.971805 5.893136 4.797481 6.941041 9.229671 8.095975 4.355119 3.816852 2.559812 2.519232 0.000000 8.630395 8.673729 4.254681 7.171025 2.667580 4.652181 5.698701 5.250457 7.043799 4.048363 8.102073 3.644573 2.780689 2.177465 1.104464 6.052465 5.037730 5.299088 6.157766 7.506336 4.366521 3.087938 5.268256 7.552493 6.554654 3.816220 3.099804 3.098539 2.535414 1.793822 0.000000 10.237918 10.064168 5.274829 8.585525 3.486092 4.889406 7.321609 6.681033 8.612854 5.467238 9.623044 4.341183 2.855920 2.198485 1.107467 7.741769 6.704688 6.573503 7.519290 9.153562 5.871901 4.612623 6.210705 8.851175 7.928798 3.829821 2.622599 2.537881 3.107018 1.789463 1.789823 0.000000 9.123058 8.695890 3.277029 8.569213 2.693191 1.015884 7.080301 5.747015 8.351150 4.567681 8.631856 2.099218 2.601115 4.124462 4.836500 7.341386 7.181849 5.793548 5.895812 9.219125 4.905703 4.709970 3.490012 8.426981 8.410436 2.589665 2.248839 4.548539 4.709147 5.912512 4.802091 4.728777 0.000000 8.114770 7.353281 2.549267 7.419259 3.297990 1.018087 6.278190 4.795317 7.334537 4.003849 7.474557 2.115608 3.835751 5.286881 5.651009 6.688179 6.535429 4.656502 4.810149 8.309543 4.603550 4.353143 2.447301 7.120446 7.360011 4.090726 3.509833 5.920685 5.811111 6.751638 5.305734 5.511639 1.742717 0.000000 0.995535 2.397333 6.351707 4.364904 8.246494 8.491739 3.886968 4.358869 3.283589 5.557043 1.966319 7.684484 9.712988 10.384101 10.383137 3.575759 4.900225 4.922903 3.710186 3.471142 5.435969 6.336402 5.995954 4.397872 5.279804 10.050825 10.261378 11.453649 10.019523 10.985749 9.383788 10.945508 9.444550 8.370451 0.000000 C9H20N4O2 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 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:15,14,8,7,13,10,9,11,12,4,6,5,3,1,2/CRV:8.3,9.3,12.2,15.1/rA:35OO1NNN2NCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s13;s14;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s13;s13;s14;s14;s15;s15;s15;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0855987 0.1793447 0.1672011 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= 8515 NPrTT= 42570 LenC2= 7332 LenP2D= 23424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.42D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -723.059917338461 -723.200574083603 -0.140656745142 -723.320837043060 -0.120262959457 -722.355473708655 0.965363334405 -723.379210523649 -1.023736814994 -723.472124520373 -0.092913996724 -723.481351388313 -0.009226867940 -723.481754493654 -0.000403105341 -723.481785867000 -0.000031373346 -723.481750690995 0.000035176005 -723.481750252639 0.000000438357 -723.481750898712 -0.000000646073 -723.481750916323 -0.000000017611 -723.481750934641 -0.000000018317 -723.481750936656 -0.000000002015 -723.481750936813 -0.000000000157 -723.481750936815 -0.000000000002 -723.481750937 17 7.199775493074e+02 -3.675327069013e+03 1.238707146991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243325. IVT= 129900 IEndB= 129900 NGot= 4160749568 MDV= 3995990084 LenX= 3995990084 LenY= 3995953543 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123684. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.48D+02 6.03D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 3.47D+01 1.48D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 5.78D-02 2.89D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 1.67D-05 4.12D-04. 50 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 1.37D-09 2.73D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 5.87D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.025 11.055 130.935 1.940 7.564 112.937 218.336 27.314 221.270 9.659 33.530 202.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.500S 2017-04-14T23:54:58.000+02:00 -18.81862 -18.77525 -14.00465 -14.00031 -13.97242 -13.94656 -10.04273 -9.98196 -9.95203 -9.91789 -9.90625 -9.90464 -9.89679 -9.87516 -9.86330 -1.02493 -0.94484 -0.88439 -0.81201 -0.80296 -0.77740 -0.71308 -0.68148 -0.66334 -0.61128 -0.59451 -0.55599 -0.53020 -0.52698 -0.49569 -0.48318 -0.47294 -0.46318 -0.42996 -0.42619 -0.41964 -0.40873 -0.40279 -0.39410 -0.38894 -0.37482 -0.36618 -0.35267 -0.34689 -0.34170 -0.33136 -0.31726 -0.30878 -0.30533 -0.29240 -0.28567 -0.28243 -0.27760 -0.27312 -0.24130 -0.20322 -0.18118 -0.17735 -0.16935 -0.05745 0.02209 0.03017 0.05188 0.06734 0.07416 0.10137 0.10572 0.11077 0.11320 0.11918 0.12201 0.13019 0.13804 0.14430 0.15200 0.15394 0.16525 0.16833 0.17777 0.18126 0.18655 0.18959 0.19737 0.20238 0.20598 0.21176 0.21469 0.22325 0.22897 0.23610 0.23777 0.24355 0.26758 0.27310 0.28367 0.29082 0.29922 0.30309 0.30970 0.31335 0.33033 0.33625 0.34019 0.35130 0.35951 0.37889 0.38342 0.39019 0.39479 0.41280 0.41599 0.42633 0.43001 0.44307 0.45134 0.46475 0.47216 0.47567 0.48434 0.49202 0.51247 0.53150 0.54454 0.55929 0.57888 0.59110 0.61128 0.62453 0.63266 0.68539 0.69466 0.70572 0.73228 0.75504 0.76053 0.78285 0.80185 0.80429 0.82855 0.83851 0.85463 0.88315 0.88487 0.91733 0.92614 0.93852 0.95730 0.97324 0.98163 0.99399 1.00730 1.02208 1.02631 1.03892 1.06605 1.08269 1.08628 1.10156 1.11654 1.12938 1.14345 1.15650 1.18647 1.19687 1.22970 1.25927 1.28525 1.33621 1.36142 1.42432 1.44547 1.49675 1.51875 1.62425 1.71023 22.38998 22.42038 22.52713 22.54223 22.59625 22.62650 22.64270 22.67174 22.67331 31.45858 31.48776 31.53380 31.58171 41.45449 41.53013 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 31 32 33 34 35 O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.411532 -0.242292 -0.390034 -0.623469 -0.112108 -0.685593 -0.409806 -0.398736 -0.154458 -0.345540 0.152590 0.246821 -0.417165 -0.362326 -0.683123 0.228280 0.214728 0.216892 0.196925 0.259251 0.210293 0.232787 0.274614 0.310650 0.274132 0.207828 0.168346 0.180005 0.209434 0.207427 0.237075 0.195175 0.330934 0.302558 0.379436 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 N N N C C C C C C C C C -0.032096 -0.242292 -0.115420 -0.038687 -0.112108 -0.052102 0.033202 0.015081 0.104793 0.097541 0.152590 0.246821 -0.040991 0.027112 -0.043445 0.00000 -4.58851599e-01 9.12194450e-01 7.32304536e-02 1.63025321e+02 1.10548601e+01 1.30934731e+02 1.94031461e+00 7.56448972e+00 1.12936555e+02 -15.5789 -9.6957 -4.8467 -0.0007 -0.0006 -0.0005 8.5530 20.9981 37.2147 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0718 20.7656 37.1531 42.0319 54.8050 63.8817 83.7824 97.4179 137.1079 161.3899 191.1066 211.7794 226.2814 243.6208 253.0613 283.3425 299.2228 310.0849 336.7854 380.9652 406.9504 411.7069 431.9001 465.6831 473.4240 515.1630 545.7119 578.1044 617.1805 641.8444 662.8500 721.3079 742.9171 759.8052 800.6788 837.6628 856.1942 886.7018 905.6137 920.7842 991.7134 1043.4821 1045.9003 1049.5524 1063.7963 1069.5151 1090.2438 1112.6740 1130.9728 1137.1579 1145.3457 1175.0189 1196.6933 1226.8524 1234.2409 1254.5437 1266.7519 1271.5668 1284.6673 1290.9312 1321.9928 1343.5357 1347.7468 1357.3670 1370.1757 1378.2081 1388.9850 1451.8442 1455.6620 1458.6475 1470.9087 1472.6995 1482.4979 1487.2052 1495.4416 1603.2876 1611.1435 1652.2372 1666.7324 2854.3898 2922.7760 2938.8943 2957.0285 2971.2084 2974.2940 2983.7707 2988.3860 3020.4980 3037.6151 3044.7537 3059.4605 3066.8887 3083.6607 3496.3573 3516.2156 3525.8046 3544.0518 3638.4822 3691.7101 4.7301 3.3612 3.2507 6.9386 4.4308 4.3623 2.2077 2.9911 2.9364 2.0621 2.6921 1.3507 1.4756 2.7601 2.8404 2.8757 2.7146 2.3131 2.5388 1.2156 1.7477 1.3917 2.0337 1.6858 1.7107 2.4383 2.3569 2.5153 2.4046 2.1603 6.9684 4.1892 1.1398 1.4079 3.0477 1.7907 2.2250 2.4037 1.3453 2.4937 2.0467 2.4442 1.7178 2.2092 2.4174 2.6363 2.0497 1.9719 1.7695 2.8576 1.6877 1.6007 2.0716 1.3493 1.2211 1.2969 1.4768 1.1940 1.1547 1.3272 1.5744 1.4678 1.3455 1.4720 1.6371 1.2377 1.8612 1.0891 1.0807 1.0944 1.0871 1.0507 2.0494 1.0561 1.0897 1.2851 1.2597 4.2865 4.0072 1.0619 1.0932 1.0709 1.0638 1.0366 1.0689 1.0618 1.0757 1.0933 1.0991 1.0972 1.0973 1.0996 1.1001 1.0449 1.0640 1.0755 1.0456 1.1001 1.1022 0.0002 0.0009 0.0026 0.0072 0.0078 0.0105 0.0091 0.0167 0.0325 0.0316 0.0579 0.0357 0.0445 0.0965 0.1072 0.1360 0.1432 0.1310 0.1697 0.1039 0.1705 0.1390 0.2235 0.2154 0.2259 0.3813 0.4135 0.4953 0.5397 0.5244 1.8039 1.2842 0.3706 0.4789 1.1512 0.7403 0.9610 1.1135 0.6501 1.2457 1.1860 1.5680 1.1071 1.4338 1.6118 1.7767 1.4354 1.4384 1.3336 2.1772 1.3044 1.3021 1.7479 1.1966 1.0960 1.2026 1.3962 1.1374 1.1228 1.3032 1.6211 1.5610 1.4400 1.5979 1.8109 1.3852 2.1157 1.3525 1.3492 1.3719 1.3858 1.3427 2.6538 1.3763 1.4358 1.9463 1.9265 6.8944 6.5588 5.0976 5.5022 5.4498 5.4803 5.3917 5.5712 5.5697 5.6602 5.8768 5.9753 5.9928 6.0516 6.0936 6.1631 7.5261 7.7510 7.8776 7.7381 8.5804 8.8507 0.5996 0.0680 2.2360 1.9582 1.8647 2.0083 1.2853 0.8088 2.9975 3.1679 1.3850 33.2089 16.9941 2.6813 0.6767 4.1990 4.6101 6.3412 11.9046 39.0378 183.9172 204.3210 133.8115 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