Gaussian 09 GINC-KIMIK2131 CBGUSER 000066458 EM64L-G09RevD.01 30-May-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 284.27329999999984 0 1 AuxInfo=1/0/N:12,13,17,18,15,16,9,19,11,10,14,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:33SSO1O1NN2N2NCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s2s6s9;s1;s9;s9;s2s5s7;s11;s11;s15;s16;s8s17s18;s9;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1951.inp" -scrdir="/scratch/" chk=000066458.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 000066458 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 32 32 16 16 14 14 14 14 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 31.9720718 31.9720718 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 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 0 0 2 2 2 2 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 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 1 1 2 2 5 5 6 6 7 8 8 8 9 9 9 9 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 3 4 5 11 10 14 14 27 7 10 14 19 32 33 10 12 13 20 15 16 21 22 23 24 25 26 17 28 18 29 19 30 19 31 1.4582 1.4577 1.723 1.746 1.7153 1.7247 1.4382 1.0272 1.384 1.3158 1.3254 1.4107 1.0113 1.0113 1.4763 1.5462 1.5462 1.099 1.3949 1.3949 1.0956 1.095 1.0956 1.0955 1.0951 1.0957 1.3949 1.0864 1.3949 1.0864 1.3947 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 10 1 1 14 7 6 19 19 32 10 10 10 12 12 13 2 2 6 1 1 15 9 9 9 21 21 22 9 9 9 24 24 25 2 2 5 11 11 17 11 11 18 15 15 19 16 16 19 8 8 17 1 1 1 1 1 1 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 11 5 11 11 14 14 27 27 10 14 32 33 33 12 13 20 13 20 20 6 9 9 15 16 16 21 22 23 22 23 23 24 25 26 25 26 26 5 7 7 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 118.7992 108.0824 107.7447 109.5483 108.6689 102.8115 87.4008 118.0766 119.3392 115.7976 111.7778 112.3733 120.0345 120.0259 119.939 112.9939 112.9957 109.3872 109.2032 105.8878 105.891 114.7741 119.9286 125.2972 119.9935 120.013 119.9935 110.6319 110.8454 111.12 108.1013 107.7688 108.2529 110.6359 110.8445 111.1212 108.0955 107.7767 108.2463 123.1214 113.674 123.2046 120.0069 121.2853 118.7062 119.9965 121.1776 118.8247 119.9951 119.3157 120.6892 120.0028 119.3089 120.6882 120.0116 119.9831 120.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 4 4 5 5 14 14 10 10 1 1 27 27 10 7 7 6 6 32 32 33 33 12 12 13 13 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 1 1 16 16 1 1 15 15 11 11 28 28 11 11 29 29 15 15 30 30 16 16 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 11 11 11 11 11 11 10 10 14 14 14 14 14 14 7 10 10 14 14 19 19 19 19 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 14 27 14 27 14 27 15 16 15 16 15 16 6 9 5 7 2 7 2 7 14 2 9 2 5 17 18 17 18 2 6 2 6 2 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 8 18 8 18 8 17 8 17 -44.1904 105.7654 86.6308 -123.4135 -157.9591 -8.0034 -24.0183 155.9835 -153.9607 26.0411 89.9969 -90.0012 -0.0066 -179.893 179.9959 0.0063 157.4994 -22.512 6.4964 -173.515 -0.0004 0.0054 179.8847 -0.0047 -179.9943 -179.8912 0.158 -0.1564 179.8928 -117.825 62.3014 117.5473 -62.3263 -0.1415 179.985 56.6832 176.5911 -62.987 -176.6482 -56.7403 63.6816 -63.033 56.8749 177.2968 -56.6957 -176.5983 62.988 176.6368 56.7341 -63.6796 63.0237 -56.879 -177.2927 -179.9914 -0.4587 0.0068 179.5395 179.9944 0.3985 -0.0038 -179.5997 -0.0062 179.9028 -179.5509 0.3581 0.0001 -179.9104 179.6055 -0.305 -179.9483 0.0025 0.144 -179.9052 179.9513 0.0005 -0.1394 179.9098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9127 LenP2D= 28039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.59D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 71 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00161 0.00231 0.00300 0.00320 0.00608 0.01202 0.01535 0.01551 0.01763 0.01889 0.02055 0.02137 0.02149 0.02160 0.02168 0.02208 0.02237 0.02440 0.02910 0.03317 0.03913 0.04387 0.04899 0.05422 0.05472 0.05569 0.05614 0.05768 0.06212 0.08070 0.09008 0.10362 0.11414 0.12380 0.14268 0.14965 0.15539 0.15759 0.15843 0.15933 0.16006 0.16012 0.16033 0.16057 0.16119 0.16147 0.16283 0.16774 0.17679 0.19045 0.19741 0.21713 0.22105 0.22899 0.23132 0.23871 0.25053 0.25265 0.26180 0.27306 0.28041 0.29435 0.29953 0.32347 0.33938 0.34142 0.34184 0.34241 0.34327 0.34525 0.34956 0.35170 0.35198 0.35548 0.35770 0.36469 0.42337 0.42396 0.42979 0.43293 0.45121 0.45593 0.45757 0.45787 0.46249 0.47200 0.48134 0.50236 0.52458 0.58928 0.63271 0.89956 RFO step: Lambda=-4.72507715D-08. 1 2 3 0.00154919 0.00000116 0.00000000 0.00000056 0.00000002 0.00000002 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 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 3.07597 3.06350 3.75033 3.49844 3.50241 3.50579 2.59753 1.94802 2.63794 2.51060 2.54019 2.62222 1.92046 1.92039 2.85528 2.93814 2.92375 2.09865 2.66019 2.66191 2.08815 2.08771 2.08718 2.08391 2.08808 2.08522 2.65321 2.06842 2.65103 2.06733 2.70165 2.07079 2.70301 2.07055 2.12703 1.75818 1.91003 1.89290 1.93212 1.80993 1.47553 2.05400 1.84019 2.06749 2.00950 1.97928 2.11014 2.11247 2.06057 1.93805 1.93741 1.87284 1.94252 1.87889 1.89117 1.97762 2.11086 2.19458 2.05388 2.07683 2.15243 1.95133 1.91601 1.92755 1.88788 1.88788 1.89170 1.94339 1.91145 1.93168 1.90190 1.87643 1.89802 2.15291 1.98223 2.14804 2.06345 2.09983 2.11977 2.05887 2.10497 2.11894 2.10278 2.08866 2.09174 2.10769 2.08442 2.09103 2.10229 2.09989 2.08100 -2.71127 -0.36067 -0.45916 1.89143 1.59523 -2.33736 -0.08351 3.04779 -2.47543 0.65587 1.78084 -1.37104 0.02971 -3.09537 3.12588 -0.01848 2.27977 -0.85880 0.03223 -3.10634 0.02040 -0.03523 3.08891 0.00420 -3.14015 -3.13915 0.00181 -0.00367 3.13729 -1.03993 2.12035 3.07252 -0.05039 1.00907 -2.11384 1.01945 3.11469 -1.08360 -3.09590 -1.00066 1.08423 -1.02585 1.06939 -3.12890 -0.99068 -3.09534 1.09545 3.12430 1.01965 -1.07275 1.06164 -1.04302 -3.13542 3.11136 -0.01282 -0.01946 3.13955 -3.11336 0.05845 0.01733 -3.09405 0.00996 -3.13064 3.13392 -0.00667 -0.00576 -3.13674 3.10537 -0.02561 -3.14157 0.00065 -0.00098 3.14124 3.13941 -0.00281 -0.01283 3.12814 0.00000 -0.00007 -0.00003 -0.00002 -0.00002 0.00002 -0.00008 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 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 0.00000 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 0.00000 -0.00006 -0.00008 0.00000 -0.00015 -0.00007 0.00010 -0.00007 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00011 -0.00002 0.00003 -0.00016 -0.00003 0.00005 0.00000 0.00000 -0.00011 0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00005 -0.00001 0.00004 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00012 -0.00005 -0.00007 -0.00001 -0.00005 0.00006 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00013 -0.00014 -0.00009 -0.00011 -0.00016 -0.00018 0.00043 0.00056 0.00028 0.00040 0.00044 0.00057 0.00004 -0.00006 0.00011 -0.00003 -0.00045 -0.00029 -0.00035 -0.00019 0.00001 -0.00004 0.00006 0.00002 -0.00012 0.00003 0.00007 -0.00009 -0.00005 0.00019 0.00007 0.00025 0.00013 0.00020 0.00008 -0.00020 -0.00017 -0.00024 -0.00023 -0.00021 -0.00028 -0.00023 -0.00020 -0.00027 -0.00016 -0.00018 -0.00019 -0.00015 -0.00017 -0.00018 -0.00012 -0.00014 -0.00016 0.00007 0.00009 -0.00006 -0.00004 -0.00003 -0.00013 0.00010 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00009 -0.00006 0.00001 0.00004 0.00004 0.00000 0.00003 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00005 0.00004 0.00017 -0.00018 -0.00003 -0.00013 -0.00003 -0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00009 0.00031 -0.00013 -0.00021 -0.00001 -0.00006 0.00001 -0.00010 -0.00005 0.00023 0.00004 -0.00009 0.00000 -0.00003 0.00003 -0.00019 0.00013 -0.00002 -0.00001 0.00005 0.00005 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00005 0.00000 0.00003 0.00015 0.00002 -0.00017 -0.00004 0.00000 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00093 0.00112 0.00111 0.00130 0.00097 0.00117 0.00031 0.00038 0.00031 0.00038 0.00058 0.00066 0.00003 -0.00048 0.00000 0.00008 -0.00051 -0.00060 -0.00058 -0.00066 0.00019 -0.00013 0.00040 -0.00016 -0.00009 0.00008 0.00007 -0.00013 -0.00015 -0.00075 -0.00133 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-0.00003 0.00004 0.00027 -0.00003 -0.00024 -0.00004 -0.00006 0.00010 -0.00001 0.00009 -0.00008 0.00000 0.00003 -0.00004 -0.00002 0.00003 0.00000 -0.00005 0.00003 0.00002 0.00080 0.00098 0.00102 0.00119 0.00081 0.00099 0.00074 0.00094 0.00058 0.00078 0.00102 0.00122 0.00007 -0.00054 0.00011 0.00004 -0.00096 -0.00089 -0.00092 -0.00085 0.00021 -0.00018 0.00047 -0.00015 -0.00021 0.00011 0.00014 -0.00023 -0.00019 -0.00056 -0.00125 -0.00044 -0.00113 -0.00061 -0.00131 -0.00044 -0.00040 -0.00044 -0.00046 -0.00042 -0.00046 -0.00036 -0.00032 -0.00036 -0.00043 -0.00042 -0.00048 -0.00026 -0.00024 -0.00031 -0.00032 -0.00031 -0.00037 0.00029 0.00021 0.00009 0.00000 -0.00032 -0.00020 -0.00011 0.00001 0.00001 -0.00009 0.00010 0.00000 0.00003 0.00008 -0.00009 -0.00003 -0.00005 -0.00009 0.00005 0.00002 0.00003 0.00007 -0.00002 0.00001 3.07594 3.06337 3.75037 3.49846 3.50216 3.50586 2.59732 1.94798 2.63795 2.51057 2.54026 2.62222 1.92046 1.92039 2.85528 2.93824 2.92374 2.09862 2.66023 2.66185 2.08813 2.08772 2.08720 2.08394 2.08807 2.08520 2.65319 2.06842 2.65107 2.06734 2.70169 2.07080 2.70300 2.07055 2.12723 1.75846 1.90993 1.89253 1.93209 1.80993 1.47554 2.05390 1.84003 2.06779 2.00952 1.97921 2.11015 2.11243 2.06059 1.93789 1.93753 1.87283 1.94245 1.87893 1.89126 1.97768 2.11080 2.19459 2.05388 2.07677 2.15248 1.95134 1.91603 1.92750 1.88789 1.88791 1.89168 1.94340 1.91149 1.93165 1.90186 1.87640 1.89806 2.15318 1.98221 2.14779 2.06341 2.09977 2.11987 2.05886 2.10506 2.11886 2.10279 2.08869 2.09171 2.10767 2.08444 2.09103 2.10224 2.09992 2.08102 -2.71047 -0.35970 -0.45815 1.89263 1.59604 -2.33637 -0.08277 3.04873 -2.47485 0.65665 1.78187 -1.36982 0.02978 -3.09591 3.12598 -0.01844 2.27881 -0.85969 0.03131 -3.10719 0.02060 -0.03541 3.08938 0.00406 -3.14035 -3.13904 0.00195 -0.00390 3.13710 -1.04049 2.11910 3.07208 -0.05152 1.00845 -2.11515 1.01901 3.11428 -1.08405 -3.09635 -1.00108 1.08378 -1.02621 1.06906 -3.12926 -0.99111 -3.09576 1.09496 3.12405 1.01940 -1.07306 1.06132 -1.04333 -3.13579 3.11165 -0.01261 -0.01938 3.13955 -3.11367 0.05825 0.01722 -3.09404 0.00997 -3.13073 3.13402 -0.00668 -0.00573 -3.13666 3.10529 -0.02564 3.14156 0.00056 -0.00093 3.14126 3.13945 -0.00274 -0.01285 3.12815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.004491 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.685993e-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 1 1 2 2 5 5 6 6 7 8 8 8 9 9 9 9 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 3 4 5 11 10 14 14 27 7 10 14 19 32 33 10 12 13 20 15 16 21 22 23 24 25 26 17 28 18 29 19 30 19 31 1.6277 1.6211 1.9846 1.8513 1.8534 1.8552 1.3746 1.0308 1.3959 1.3286 1.3442 1.3876 1.0163 1.0162 1.5109 1.5548 1.5472 1.1106 1.4077 1.4086 1.105 1.1048 1.1045 1.1028 1.105 1.1035 1.404 1.0946 1.4029 1.094 1.4297 1.0958 1.4304 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 10 1 1 14 7 6 19 19 32 10 10 10 12 12 13 2 2 6 1 1 15 9 9 9 21 21 22 9 9 9 24 24 25 2 2 5 11 11 17 11 11 18 15 15 19 16 16 19 8 8 17 1 1 1 1 1 1 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 11 5 11 11 14 14 27 27 10 14 32 33 33 12 13 20 13 20 20 6 9 9 15 16 16 21 22 23 22 23 23 24 25 26 25 26 26 5 7 7 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 121.87 100.7361 109.4367 108.4551 110.7026 103.7015 84.5418 117.6857 105.4349 118.4586 115.1361 113.4042 120.9019 121.0354 118.0618 111.0422 111.0054 107.3056 111.2982 107.6526 108.3561 113.3092 120.9432 125.74 117.6784 118.9935 123.3252 111.8027 109.779 110.4406 108.1676 108.1678 108.3864 111.3482 109.5181 110.6771 108.9707 107.5116 108.7485 123.3529 113.5735 123.0734 118.2271 120.3114 121.4537 117.9645 120.6059 121.4063 120.4805 119.6714 119.8481 120.7618 119.4283 119.8072 120.4525 120.315 119.2325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 4 4 5 5 14 14 10 10 1 1 27 27 10 7 7 6 6 32 32 33 33 12 12 13 13 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 1 1 16 16 1 1 15 15 11 11 28 28 11 11 29 29 15 15 30 30 16 16 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 11 11 11 11 11 11 10 10 14 14 14 14 14 14 7 10 10 14 14 19 19 19 19 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 14 27 14 27 14 27 15 16 15 16 15 16 6 9 5 7 2 7 2 7 14 2 9 2 5 17 18 17 18 2 6 2 6 2 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 8 18 8 18 8 17 8 -155.3443 -20.665 -26.3081 108.3712 91.3997 -133.921 -4.7849 174.6255 -141.8317 37.5787 102.0349 -78.5547 1.7022 -177.3517 179.0995 -1.0588 130.6213 -49.2055 1.8467 -177.9802 1.1686 -2.0188 176.9815 0.2407 -179.9171 -179.8598 0.1038 -0.2103 179.7533 -59.5835 121.487 176.0425 -2.887 57.8153 -121.1142 58.4102 178.4583 -62.086 -177.3819 -57.3338 62.122 -58.7768 61.2713 -179.273 -56.7618 -177.3498 62.7644 179.0095 58.4215 -61.4643 60.8274 -59.7606 -179.6464 178.2677 -0.7343 -1.1151 179.8829 -178.3821 3.3488 0.993 -177.2761 0.5705 -179.3722 179.5605 -0.3823 -0.3299 -179.7221 177.9246 -1.4676 180.0014 0.0374 -0.056 179.98 179.8752 -0.1608 -0.7349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.27329999999984 AuxInfo=1/0/N:12,13,17,18,15,16,9,19,11,10,14,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:33SSO1O1NN2N2NCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s2s6s9;s1;s9;s9;s2s5s7;s11;s11;s15;s16;s8s17s18;s9;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.317431 0.000000 1.458170 4.517871 0.000000 1.457728 5.095672 2.509825 0.000000 1.722973 2.784483 2.579634 2.602766 0.000000 4.408252 2.562249 4.208152 4.767376 3.624087 0.000000 3.045649 2.562553 3.021963 3.412163 2.431563 1.383962 0.000000 5.946402 8.833338 6.539804 6.560081 6.547854 10.034117 8.777062 0.000000 6.444175 2.765575 6.271423 6.997304 5.225022 2.481059 3.659954 11.486036 0.000000 4.976476 1.715283 4.880928 5.532987 3.799047 1.315817 2.235613 10.162883 1.476288 0.000000 1.745994 5.361224 2.593578 2.608234 2.711324 5.996282 4.673096 4.200408 7.793357 6.362821 0.000000 7.106159 3.851200 6.619440 7.762260 6.114859 3.134849 4.373447 12.144698 1.546234 2.520644 8.464248 0.000000 7.306778 3.848875 7.272599 7.593568 6.111742 3.135081 4.372097 12.562752 1.546246 2.520681 8.758866 2.520816 0.000000 2.714661 1.724665 3.024167 3.410359 1.438154 2.251287 1.325357 7.918328 3.827264 2.376627 4.034982 4.729029 4.726635 0.000000 2.725646 5.776431 2.943140 3.851280 3.502076 6.579662 5.366585 3.705374 8.185055 6.833973 1.394878 8.681595 9.324530 4.674670 0.000000 2.725921 6.206158 3.846224 2.972995 3.502379 6.938786 5.589178 3.705287 8.726474 7.290694 1.394891 9.546599 9.563170 4.914942 2.415933 0.000000 4.023909 6.911101 4.320181 4.989773 4.700263 7.925776 6.720297 2.429700 9.416254 8.098601 2.416086 9.929125 10.578720 5.941238 1.394881 2.789773 0.000000 4.024010 7.274073 4.979394 4.347826 4.700438 8.226301 6.899305 2.429456 9.890475 8.487508 2.415961 10.693649 10.789638 6.132039 2.789555 1.394869 2.415857 0.000000 4.535704 7.585149 5.170002 5.189641 5.196756 8.660608 7.386535 1.410698 10.201817 8.846067 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6.533598 5.971484 3.605346 4.687429 11.345032 1.554797 2.527322 8.173813 0.000000 7.409939 4.278510 8.781049 6.906709 6.278023 2.865727 4.257633 10.215647 1.547180 2.520449 7.869428 2.560987 0.000000 2.891866 1.855183 4.017644 3.213668 1.374551 2.290470 1.344212 7.295472 3.986558 2.494525 3.767987 4.713852 4.905910 0.000000 2.798222 6.659100 3.062634 4.037586 3.889249 6.301722 4.933648 3.726175 8.646746 7.150572 1.407712 9.447960 9.146120 4.872294 0.000000 2.817720 5.751601 4.135221 3.242017 3.649352 4.505508 3.340952 3.726791 7.017827 5.623843 1.408625 7.898524 7.210518 3.926367 2.478849 0.000000 4.106983 7.723463 4.459356 5.187542 5.063107 7.033303 5.740641 2.445462 9.463142 8.008859 2.412989 10.392448 9.790507 5.900488 1.404018 2.846383 0.000000 4.117361 6.956794 5.248415 4.596333 4.878575 5.487237 4.450236 2.444408 8.006686 6.684880 2.409470 9.011334 8.018607 5.147338 2.840618 1.402865 2.467218 0.000000 4.645973 7.870172 5.398407 5.431924 5.491231 6.696844 5.553975 1.387621 9.191508 7.819945 2.795043 10.212527 9.295387 6.032250 2.459982 2.463053 1.429651 1.430369 0.000000 7.196711 3.108644 8.292494 7.013509 5.638939 3.212331 4.299970 10.667673 1.110556 2.124758 7.914199 2.167474 2.170096 4.362697 9.060871 7.596397 9.861651 8.539272 9.640030 0.000000 6.957266 2.976417 7.859108 6.445101 5.695331 4.016423 4.858331 11.584623 2.216896 2.795377 8.163863 1.105000 3.531563 4.571747 9.373495 8.078843 10.416638 9.271877 10.387875 2.519122 0.000000 8.249635 4.383728 9.332317 7.616344 7.041867 4.522832 5.696133 12.290896 2.190987 3.479514 9.239630 1.104770 2.782832 5.772405 10.515866 8.909463 11.427858 9.974272 11.197869 2.505027 1.789640 0.000000 6.894309 3.735231 8.039658 6.053498 6.004512 3.592015 4.625648 11.151774 2.199261 2.803345 7.941448 1.104489 2.831318 4.777379 9.272808 7.617361 10.223078 8.754418 10.007895 3.093123 1.789414 1.791697 0.000000 7.386658 4.530267 8.794913 7.053683 6.213652 2.788619 4.098735 9.590519 2.202738 2.767239 7.607253 3.527837 1.102760 4.884585 8.819860 6.860153 9.338261 7.521605 8.762411 2.528436 4.389122 3.797807 3.845187 0.000000 8.476924 5.099692 9.816690 7.941270 7.299017 3.960984 5.348622 11.261303 2.181070 3.471423 8.972766 2.785469 1.104963 5.926430 10.245598 8.309795 10.884608 9.092595 10.371878 2.495026 3.793814 2.550174 3.166500 1.797014 0.000000 7.186062 4.597372 8.630535 6.478397 6.330697 2.830030 4.184782 9.969620 2.194773 2.804481 7.628628 2.827219 1.103451 4.983949 8.966308 6.886931 9.600655 7.702184 9.047513 3.095386 3.852500 3.149600 2.649795 1.779320 1.795085 0.000000 2.467832 2.956833 2.671312 3.464098 1.030846 4.363121 3.299556 7.577854 5.747120 4.360971 3.738725 6.230926 6.863270 2.074235 4.389430 4.568453 5.642524 5.778993 6.254094 5.948553 5.776015 7.284229 6.334206 6.877401 7.825168 6.988143 0.000000 2.904385 6.836584 2.553526 4.298639 3.985829 6.885949 5.491219 4.625932 9.096764 7.586814 2.176012 9.805554 9.746562 5.169994 1.094561 3.460845 2.184753 3.934798 3.461582 9.461994 9.610615 10.889902 9.661641 9.482658 10.835210 9.611749 4.232005 0.000000 2.942949 5.173086 4.485607 2.904266 3.548340 3.630478 2.625045 4.623334 6.140836 4.808334 2.179492 6.984595 6.258956 3.460124 3.461895 1.093986 3.939687 2.182734 3.462778 6.809269 7.246438 7.974481 6.646311 5.973887 7.352933 5.862101 4.537589 4.350478 0.000000 4.964777 8.616458 5.031227 6.129027 5.893227 8.064346 6.758922 2.689571 10.460220 9.000414 3.410372 11.398337 10.820226 6.828930 2.166869 3.942193 1.095817 3.461514 2.191838 10.808906 11.380664 12.436748 11.258802 10.343521 11.909651 10.664379 6.357898 2.517703 5.035476 0.000000 4.980587 7.364802 6.236097 5.230069 5.607064 5.540592 4.727649 2.686849 8.016958 6.818045 3.406219 9.077243 7.817367 5.643454 3.936250 2.163104 3.460971 1.095687 2.191936 8.580632 9.462330 9.974989 8.795657 7.256134 8.851351 7.449888 6.567806 5.030434 2.511494 4.369122 0.000000 6.614734 9.413764 7.482248 7.193225 7.323866 7.817979 6.910933 1.016265 10.268402 9.045091 4.783470 11.408380 10.084279 7.638975 4.553913 4.051623 3.371536 2.656417 2.099226 10.713306 11.741233 12.306706 11.195960 9.412878 11.096455 9.803881 8.160858 5.520652 4.780622 3.703255 2.464554 0.000000 6.613418 9.829495 7.114821 7.475197 7.414562 8.650516 7.555489 1.016227 11.111236 9.777494 4.787699 12.212304 11.136551 8.017023 4.056373 4.557596 2.660834 3.371765 2.100536 11.489436 12.403279 13.171608 12.045719 10.500868 12.184445 10.925280 8.095949 4.789631 5.520876 2.471229 3.700718 1.742750 0.000000 0.5687507 0.1506495 0.1283338 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9321 LenP2D= 28515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1590.98690732974 -1590.52236927072 0.464538059021 -1591.34066187860 -0.818292607877 -1591.03768614017 0.302975738431 -1591.64336991638 -0.605683776208 -1591.67352294688 -0.030153030507 -1591.68710001153 -0.013577064642 -1591.68836383490 -0.001263823376 -1591.68847213240 -0.000108297498 -1591.68849259302 -0.000020460618 -1591.68849405305 -0.000001460029 -1591.68844854888 0.000045504164 -1591.68844790232 0.000000646559 -1591.68844883233 -0.000000930007 -1591.68844893673 -0.000000104398 -1591.68844895482 -0.000000018094 -1591.68844895634 -0.000000001514 -1591.68844895640 -0.000000000066 -1591.68844895640 0.000000000001 -1591.68844895638 0.000000000026 -1591.68844896 20 1.587992344924e+03 -7.118693362911e+03 2.253288230701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33826301e+00 3.27888886e+00 1.53435462e+00 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 16 16 8 8 7 7 7 7 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 -0.033309111 0.059801284 0.045753643 -0.017918407 0.063060143 0.039180861 0.047507490 0.030507349 -0.157889055 -0.003085629 -0.150927979 0.061259467 0.059619270 0.039490618 0.027158643 0.002958860 -0.013618991 -0.009266752 -0.011802541 -0.020268215 -0.006279473 0.019244715 -0.008148614 -0.002281347 0.029466917 0.007504298 -0.000784558 0.036022024 -0.009502855 -0.012349451 -0.030629028 0.021316121 0.012941260 -0.006202985 -0.001425468 -0.003193894 -0.004884302 -0.004371773 0.001992809 -0.052088639 -0.026557851 -0.002006139 0.000563413 0.011179081 -0.008203446 -0.004313539 -0.005752130 0.011306598 0.012215932 0.005807325 -0.014431215 0.005772630 -0.015072537 0.011171192 -0.043054643 0.018981050 0.005861677 -0.003828670 0.005153138 0.003679431 -0.003324164 0.004056423 -0.004230572 0.005362093 0.002478342 0.002260003 -0.000293561 -0.005024183 -0.002107615 -0.001304007 -0.001921410 0.006360143 0.004850822 0.003980888 -0.000453762 -0.000535356 -0.004374354 -0.003189017 -0.002792748 -0.004964317 -0.000203651 0.005390063 -0.001099836 -0.004562648 0.003964401 -0.005653061 0.001355210 -0.002321864 0.004039142 -0.003195402 -0.003969646 -0.001551586 0.003659171 -0.004028010 0.000101109 0.001969471 -0.003251781 0.002778850 -0.001281580 0.157889055 0.029455926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1591.77982656188 -1591.77984547004 -0.000018908157 -1591.77984034879 0.000005121254 -1591.77984556132 -0.000005212528 -1591.77984578996 -0.000000228643 -1591.77984580208 -0.000000012118 -1591.77984580566 -0.000000003583 -1591.77984580584 -0.000000000178 -1591.77984580582 0.000000000016 -1591.77984580587 -0.000000000052 -1591.77984581 10 1.585909314637e+03 -7.056178758725e+03 2.223938691140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302380 -88.126047 -18.776047 -18.774208 -14.047497 -14.036770 -14.035295 -14.031650 -10.005830 -9.980562 -9.972531 -9.955069 -9.936312 -9.931613 -9.931034 -9.926440 -9.924327 -9.894481 -9.885999 -7.893543 -7.727189 -5.913548 -5.911522 -5.910739 -5.748431 -5.745290 -5.738729 -0.981191 -0.953160 -0.889454 -0.869077 -0.859196 -0.795950 -0.769652 -0.724034 -0.709584 -0.707741 -0.703027 -0.636445 -0.620848 -0.585298 -0.583412 -0.563584 -0.547308 -0.507529 -0.499518 -0.498384 -0.472305 -0.462246 -0.442712 -0.426722 -0.422079 -0.414230 -0.401695 -0.400592 -0.393815 -0.388046 -0.379484 -0.370966 -0.366270 -0.356598 -0.341117 -0.329142 -0.324743 -0.312902 -0.305478 -0.304095 -0.290900 -0.274098 -0.258140 -0.256300 -0.255369 -0.252308 -0.246733 -0.244162 -0.219162 -0.208385 -0.201688 -0.123579 -0.072234 -0.057361 -0.055261 -0.037834 -0.026560 -0.001881 0.009195 0.016962 0.039107 0.041891 0.075824 0.084775 0.087176 0.092175 0.097800 0.111370 0.115799 0.140691 0.143037 0.143988 0.148468 0.159952 0.160929 0.168909 0.175919 0.182551 0.191379 0.198152 0.205543 0.213167 0.216976 0.234926 0.256770 0.259798 0.265225 0.269553 0.278608 0.287987 0.291258 0.294607 0.315172 0.317558 0.320310 0.323066 0.330350 0.338598 0.341825 0.345019 0.354682 0.363244 0.372563 0.373767 0.377260 0.391813 0.394169 0.401133 0.403660 0.411732 0.416274 0.419538 0.421909 0.442924 0.446756 0.457050 0.463157 0.465892 0.477546 0.491639 0.507483 0.525197 0.534907 0.553098 0.554847 0.562231 0.583177 0.586487 0.599421 0.602735 0.614774 0.633252 0.637814 0.645759 0.650529 0.655855 0.675466 0.688737 0.716918 0.720895 0.752246 0.775340 0.776854 0.796330 0.806087 0.814924 0.826905 0.858386 0.863523 0.884220 0.892719 0.901204 0.906089 0.928649 0.950899 0.966091 0.970986 0.989294 1.010016 1.021711 1.036307 1.058406 1.067724 1.096075 1.100545 1.109929 1.127242 1.141334 1.189862 1.211850 1.236305 1.311744 1.323267 1.331251 1.376446 1.401611 1.420487 1.455684 1.531854 1.585503 5.064351 5.079650 5.087780 5.097667 5.137673 5.200118 7.374525 7.432824 22.254598 22.394257 22.433553 22.516608 22.552518 22.578479 22.606731 22.623700 22.666499 22.686171 22.755886 31.437955 31.466532 31.478486 31.551656 41.417339 41.442279 191.615425 191.693120 121.098131 121.095884 29.118525 29.118708 22.046444 22.046520 22.046756 22.046812 15.956089 15.958045 15.954269 15.953234 15.954902 15.954582 15.959001 15.955112 15.954931 15.957180 15.956929 18.407086 18.392605 17.468841 17.476262 17.476429 17.455779 17.459570 17.470687 2.571992 1.954441 2.860344 1.853628 2.023049 1.627246 1.809397 2.250484 1.753829 1.988053 1.622064 2.400272 1.382720 1.450766 1.685595 1.776296 1.711937 1.431432 1.396202 1.536182 1.712602 1.878805 1.793850 1.278711 1.686017 1.320871 1.572240 1.252937 1.851343 1.528162 1.798862 1.654056 1.131816 1.213734 1.054366 1.369670 1.306876 1.242255 1.254411 1.232483 1.499168 2.118452 1.850626 2.113578 1.924785 1.947307 1.604026 2.310953 2.194668 1.797342 1.634443 2.919346 2.519869 1.401957 2.071800 2.049278 2.320169 2.311285 2.663978 2.728689 2.254705 1.825305 1.731301 1.212516 1.816870 1.225091 1.332586 1.191122 1.120973 1.527577 1.643382 1.374829 1.269496 1.625955 1.157229 1.456486 1.457006 1.078770 1.296722 1.235491 0.965929 1.226467 1.356383 1.588309 1.340079 1.256373 1.468637 1.628409 1.453702 1.354642 1.473319 1.539280 1.385931 1.687710 1.742705 1.861966 2.065642 1.169944 1.533897 1.757647 1.892676 2.041607 1.457562 2.313546 2.377257 1.809985 2.019914 1.973626 2.049258 2.252881 2.239784 2.208807 2.279344 2.191740 2.633593 2.501521 2.154392 1.873349 2.178652 2.108977 2.197676 2.920128 2.548134 2.349617 2.406242 2.445805 2.226508 2.274218 2.711205 3.013879 2.297109 1.973098 2.353317 2.475170 2.175232 2.357498 2.429438 2.489302 2.278611 2.429177 2.456713 2.717229 2.674270 2.702080 2.674184 2.521134 2.635185 2.797182 2.734670 3.110187 2.911645 2.676480 2.799395 2.850494 2.932440 2.891622 3.003414 3.251621 3.032594 3.033169 3.028261 2.638673 2.857135 2.698670 2.634795 2.581399 2.737140 2.621021 2.592362 2.717256 3.096036 3.623004 2.873179 3.870487 3.415119 3.578238 4.268970 3.145371 4.135250 4.490708 13.866072 13.829473 13.847227 13.886413 13.866180 13.863255 29.747611 29.789723 57.409736 57.403281 57.410396 57.409443 57.406300 57.400976 57.392841 57.395910 57.379326 57.397685 57.383334 80.091544 80.070962 80.069941 80.045694 105.855900 105.852556 495.376736 495.293427 1.585909314637D+03 PT18940.800S 2017-05-30T21:41:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S O O N N N N 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 1.119281 0.345907 -0.518979 -0.506140 -0.673320 -0.043326 -0.021630 -0.694047 -0.092178 -0.186176 -0.227757 -0.684710 -0.685411 -0.082090 -0.210604 -0.208623 -0.391024 -0.391947 0.539069 0.217786 0.221064 0.218147 0.244356 0.221122 0.218141 0.243836 0.356298 0.283531 0.283621 0.239450 0.239969 0.313398 0.312985 0.00000 -14.03677 -14.03530 -14.03165 -10.00583 -9.98056 -9.97253 -9.95507 -9.93631 -9.93161 -9.93103 -9.92644 -9.92433 -9.89448 -9.88600 -7.89354 -7.72719 -5.91355 -5.91152 -5.91074 -5.74843 -5.74529 -5.73873 -0.98119 -0.95316 -0.88945 -0.86908 -0.85920 -0.79595 -0.76965 -0.72403 -0.70958 -0.70774 -0.70303 -0.63645 -0.62085 -0.58530 -0.58341 -0.56358 -0.54731 -0.50753 -0.49952 -0.49838 -0.47231 -0.46225 -0.44271 -0.42672 -0.42208 -0.41423 -0.40169 -0.40059 -0.39381 -0.38805 -0.37948 -0.37097 -0.36627 -0.35660 -0.34112 -0.32914 -0.32474 -0.31290 -0.30548 -0.30410 -0.29090 -0.27410 -0.25814 -0.25630 -0.25537 -0.25231 -0.24673 -0.24416 -0.21916 -0.20838 -0.20169 -0.12358 -0.07223 -0.05736 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22731 0.97849 1.00441 1.15193 0.59418 1.79710 1.79586 1.79708 0.20962 0.20867 0.20906 0.69491 0.69139 0.70069 0.48172 0.32159 0.45044 0.74110 1.22726 0.97893 1.00648 1.09227 0.86283 1.79180 1.80093 1.80160 0.21154 0.21013 0.21011 0.61738 0.73418 0.74174 0.38574 0.68168 0.69064 1.13287 0.85888 0.98124 1.01319 1.15837 1.05331 1.04809 0.46520 0.42274 0.40324 1.13289 0.85885 0.98491 1.01710 1.13928 0.90661 1.20470 0.44142 0.32331 0.47539 1.15959 0.83063 0.84812 0.84713 0.99229 0.93797 1.04229 0.25098 0.26673 0.33270 1.15998 0.83003 0.90564 0.79059 0.84642 1.01651 0.98631 -0.01695 0.26765 0.26747 1.15995 0.83010 0.90110 0.78360 1.01136 0.94368 0.90049 0.17665 0.18375 0.18999 1.15903 0.83140 0.81230 0.75884 1.00560 1.10657 1.04353 0.25746 0.39753 0.31329 1.17432 0.81414 0.72646 0.56701 0.83689 0.91016 0.87542 0.06772 0.09439 0.02322 1.17467 0.81383 0.78016 0.53224 0.92815 0.77399 0.79430 -0.08376 0.20541 0.21391 1.17437 0.81397 0.74616 0.57678 0.83995 0.91573 0.84153 0.02244 0.12105 0.04315 1.17427 0.81434 0.72672 0.69214 0.89658 0.92259 0.87938 0.18186 0.22323 0.15194 1.17425 0.81432 0.72690 0.69606 0.92780 0.88943 0.88779 0.19644 0.17644 0.18086 1.17458 0.81412 0.78669 0.40550 0.82709 0.85389 0.83881 0.09362 0.15145 0.14117 1.17440 0.81406 0.75660 0.54165 0.87414 0.84348 0.89290 -0.00825 0.18948 0.15192 1.17441 0.81402 0.76111 0.53286 0.94371 0.82146 0.84238 0.13104 0.13129 -0.01140 1.17431 0.81418 0.74555 0.53854 0.91249 0.85576 0.86633 0.19733 0.16690 0.11790 1.17431 0.81416 0.74613 0.54520 0.87914 0.86199 0.89335 0.07239 0.20223 0.22069 1.17447 0.81412 0.77407 0.30530 0.86609 0.84820 0.83305 -0.09348 -0.01798 -0.02416 0.51086 0.26108 0.51081 0.26904 0.51054 0.26965 0.50864 0.26015 0.50960 0.25687 0.51071 0.28487 0.50831 0.26411 0.48479 0.18794 0.50683 0.20811 0.50287 0.19593 0.51328 0.25435 0.51303 0.25183 0.49344 0.18864 0.49375 0.19035 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 S S O O N N N N 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 0.944479 0.213677 -0.537124 -0.484456 -0.508435 -0.053662 -0.080678 -0.685559 -0.089741 -0.132900 -0.095133 -0.663060 -0.670276 -0.086918 -0.230365 -0.140892 -0.389283 -0.409597 0.520344 0.228056 0.220144 0.219802 0.231214 0.233527 0.204413 0.227573 0.327264 0.285061 0.301196 0.232370 0.235138 0.317916 0.315904 0.00000 -1.02744048e+00 3.82841948e-01 2.08719197e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6115 0.9731 5.3051 5.9926 -75.6436 -126.3352 -136.2531 2.8058 -18.1402 -5.2044 37.1003 -13.5912 -23.5091 2.8058 -18.1402 -5.2044 -184.3585 -205.8861 248.7800 -19.9960 -46.7002 153.6418 -35.6437 -85.2166 57.5999 6.8534 -6737.5781 -979.3781 -2048.0664 -200.2591 -454.6633 -39.6633 344.7715 -244.6122 396.9340 -1593.3380 -1574.6636 -487.8638 87.0096 -53.0069 79.5739 0 -1591.7798458 6.812E-9 1.916E-5 27.5831884,-10.104757,-17.4784315,2.0860602,-13.4867815,-3.8693216 C01 [X(C11H14N4O2S2)] -1.0274405 0.3828419 2.087192 @ 0.000042194 -0.000035129 -0.000027307 0.000027854 -0.000025632 0.000008348 -0.000013603 -0.000016206 0.000004865 -0.000018449 0.000051921 0.000039304 0.000068991 -0.000056295 0.000029052 0.000033772 0.000028319 -0.000023874 -0.000030337 0.000004244 -0.000005773 -0.000003514 0.000005861 -0.000005810 -0.000013983 -0.000005117 0.000017972 -0.000024777 0.000022783 0.000016736 -0.000002214 -0.000010508 0.000002330 0.000003701 0.000000790 -0.000006498 0.000018140 -0.000006141 -0.000001779 -0.000062332 0.000017920 -0.000048672 -0.000013700 0.000002589 -0.000009781 0.000018751 0.000011411 -0.000034100 -0.000002124 0.000002674 -0.000010480 -0.000006025 -0.000001774 0.000014739 0.000006674 -0.000000366 0.000005564 -0.000008103 0.000001832 -0.000004313 0.000001500 -0.000007134 -0.000000092 0.000000462 -0.000000571 0.000003169 0.000000419 -0.000012033 0.000002159 -0.000001679 0.000007958 0.000009997 -0.000001076 0.000004490 0.000010738 -0.000003845 0.000012648 0.000009027 -0.000018369 -0.000021696 0.000003124 0.000005080 -0.000005050 -0.000008282 -0.000002308 -0.000000899 0.000008169 0.000000749 0.000000369 -0.000002935 -0.000002752 0.000006992 0.000006242 0.000001151 0.000010522 0.000001964 -0.000000247 0.000011226 -0.000003801 284.27329999999984 AuxInfo=1/0/N:12,13,17,18,15,16,9,19,11,10,14,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:33SSO1O1NN2N2NCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s2s6s9;s1;s9;s9;s2s5s7;s11;s11;s15;s16;s8s17s18;s9;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000066458 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.27329999999984 0 1 AuxInfo=1/0/N:12,13,17,18,15,16,9,19,11,10,14,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:33SSO1O1NN2N2NCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s2s6s9;s1;s9;s9;s2s5s7;s11;s11;s15;s16;s8s17s18;s9;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24685.inp" -scrdir="/scratch/" chk=000066458-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 000066458 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 32 32 16 16 14 14 14 14 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 31.9720718 31.9720718 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 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 0 0 2 2 2 2 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 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| 0.000180 0.000052 0.073201 0.029779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.5508989465 234 536 234 78 78 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 33 33 33 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 0 284.27329999999984 AuxInfo=1/0/N:12,13,17,18,15,16,9,19,11,10,14,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:33SSO1O1NN2N2NCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s2s6s9;s1;s9;s9;s2s5s7;s11;s11;s15;s16;s8s17s18;s9;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.476115 0.000000 1.627736 5.323233 0.000000 1.621135 4.539026 2.839739 0.000000 1.984589 2.852209 2.791356 2.933191 0.000000 4.610432 2.673720 6.036150 4.327303 3.596571 0.000000 3.309467 2.691327 4.750015 3.320710 2.390170 1.395939 0.000000 6.033496 9.108167 6.738726 6.773349 6.813708 7.770534 6.726824 0.000000 6.665940 2.932215 7.868606 6.276654 5.333673 2.528450 3.749572 10.246440 0.000000 5.183508 1.853394 6.410355 4.921271 3.858207 1.328553 2.299834 8.938823 1.510948 0.000000 1.851293 5.598000 2.842944 2.859600 3.017679 5.025365 3.679031 4.182653 7.408798 5.923936 0.000000 7.148059 3.380918 8.232473 6.533597 5.971484 3.605345 4.687429 11.345032 1.554796 2.527322 8.173813 0.000000 7.409939 4.278510 8.781049 6.906708 6.278023 2.865726 4.257632 10.215647 1.547181 2.520448 7.869428 2.560987 0.000000 2.891865 1.855184 4.017643 3.213668 1.374551 2.290470 1.344211 7.295472 3.986558 2.494526 3.767987 4.713852 4.905910 0.000000 2.798221 6.659101 3.062634 4.037586 3.889249 6.301722 4.933648 3.726175 8.646745 7.150572 1.407712 9.447960 9.146119 4.872293 0.000000 2.817720 5.751602 4.135221 3.242018 3.649352 4.505508 3.340953 3.726791 7.017827 5.623844 1.408624 7.898524 7.210518 3.926366 2.478848 0.000000 4.106983 7.723463 4.459356 5.187542 5.063107 7.033303 5.740641 2.445462 9.463141 8.008859 2.412989 10.392447 9.790507 5.900487 1.404018 2.846382 0.000000 4.117361 6.956794 5.248415 4.596332 4.878575 5.487237 4.450236 2.444408 8.006686 6.684880 2.409470 9.011333 8.018606 5.147337 2.840618 1.402865 2.467217 0.000000 4.645972 7.870173 5.398407 5.431925 5.491232 6.696844 5.553975 1.387622 9.191508 7.819945 2.795043 10.212527 9.295388 6.032249 2.459981 2.463053 1.429650 1.430370 0.000000 7.196711 3.108644 8.292494 7.013508 5.638939 3.212331 4.299970 10.667673 1.110555 2.124758 7.914199 2.167474 2.170096 4.362697 9.060871 7.596397 9.861650 8.539271 9.640029 0.000000 6.957266 2.976416 7.859108 6.445101 5.695331 4.016422 4.858330 11.584623 2.216895 2.795376 8.163862 1.105000 3.531562 4.571747 9.373494 8.078843 10.416637 9.271877 10.387875 2.519122 0.000000 8.249635 4.383727 9.332318 7.616344 7.041868 4.522832 5.696133 12.290897 2.190987 3.479513 9.239630 1.104771 2.782832 5.772405 10.515866 8.909463 11.427858 9.974272 11.197870 2.505027 1.789640 0.000000 6.894309 3.735231 8.039659 6.053497 6.004513 3.592014 4.625648 11.151774 2.199261 2.803345 7.941448 1.104489 2.831318 4.777379 9.272808 7.617362 10.223078 8.754418 10.007895 3.093124 1.789414 1.791697 0.000000 7.386657 4.530267 8.794913 7.053683 6.213652 2.788618 4.098735 9.590519 2.202738 2.767238 7.607253 3.527837 1.102760 4.884585 8.819860 6.860153 9.338260 7.521604 8.762411 2.528435 4.389121 3.797807 3.845187 0.000000 8.476924 5.099693 9.816690 7.941270 7.299017 3.960984 5.348623 11.261304 2.181071 3.471423 8.972766 2.785469 1.104963 5.926431 10.245598 8.309795 10.884607 9.092594 10.371878 2.495026 3.793814 2.550174 3.166501 1.797015 0.000000 7.186062 4.597372 8.630535 6.478397 6.330697 2.830029 4.184782 9.969621 2.194773 2.804481 7.628629 2.827218 1.103451 4.983949 8.966308 6.886931 9.600655 7.702184 9.047513 3.095385 3.852498 3.149600 2.649796 1.779319 1.795085 0.000000 2.467832 2.956833 2.671312 3.464099 1.030845 4.363121 3.299556 7.577854 5.747119 4.360971 3.738725 6.230925 6.863270 2.074235 4.389431 4.568453 5.642524 5.778992 6.254094 5.948552 5.776014 7.284228 6.334206 6.877400 7.825168 6.988143 0.000000 2.904385 6.836585 2.553526 4.298640 3.985829 6.885950 5.491220 4.625932 9.096764 7.586814 2.176011 9.805554 9.746562 5.169993 1.094561 3.460844 2.184753 3.934797 3.461582 9.461994 9.610615 10.889902 9.661642 9.482658 10.835210 9.611749 4.232006 0.000000 2.942949 5.173086 4.485607 2.904266 3.548340 3.630478 2.625045 4.623334 6.140836 4.808334 2.179492 6.984595 6.258956 3.460123 3.461895 1.093986 3.939687 2.182734 3.462779 6.809269 7.246438 7.974481 6.646311 5.973887 7.352933 5.862101 4.537589 4.350478 0.000000 4.964776 8.616458 5.031226 6.129027 5.893227 8.064346 6.758922 2.689571 10.460220 9.000414 3.410372 11.398336 10.820226 6.828930 2.166869 3.942192 1.095818 3.461514 2.191837 10.808906 11.380663 12.436748 11.258802 10.343520 11.909651 10.664378 6.357897 2.517702 5.035476 0.000000 4.980587 7.364803 6.236097 5.230070 5.607065 5.540593 4.727650 2.686850 8.016958 6.818045 3.406219 9.077242 7.817367 5.643453 3.936250 2.163105 3.460970 1.095688 2.191937 8.580631 9.462329 9.974989 8.795657 7.256134 8.851351 7.449888 6.567806 5.030434 2.511494 4.369122 0.000000 6.614734 9.413765 7.482248 7.193226 7.323866 7.817980 6.910934 1.016265 10.268402 9.045092 4.783470 11.408379 10.084279 7.638975 4.553913 4.051623 3.371536 2.656418 2.099227 10.713305 11.741233 12.306707 11.195960 9.412878 11.096455 9.803881 8.160858 5.520652 4.780623 3.703255 2.464554 0.000000 6.613418 9.829495 7.114821 7.475197 7.414562 8.650516 7.555489 1.016226 11.111236 9.777494 4.787699 12.212303 11.136551 8.017022 4.056373 4.557595 2.660834 3.371765 2.100536 11.489435 12.403278 13.171608 12.045719 10.500867 12.184445 10.925280 8.095948 4.789631 5.520876 2.471229 3.700717 1.742749 0.000000 C11H14N4O2S2 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 0 284.27329999999984 AuxInfo=1/0/N:12,13,17,18,15,16,9,19,11,10,14,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:33SSO1O1NN2N2NCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s2s6s9;s1;s9;s9;s2s5s7;s11;s11;s15;s16;s8s17s18;s9;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5687507 0.1506495 0.1283338 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= 11325 NPrTT= 56384 LenC2= 9321 LenP2D= 28515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1591.06680095110 -1590.45444088616 0.612360064942 -1591.13467662014 -0.680235733980 -1591.39150673787 -0.256830117729 -1591.54855855906 -0.157051821187 -1591.67741782121 -0.128859262154 -1591.76996457416 -0.092546752954 -1591.77632461112 -0.006360036959 -1591.77890510573 -0.002580494604 -1591.77976266750 -0.000857561773 -1591.77982045134 -0.000057783844 -1591.77983185949 -0.000011408144 -1591.77981591284 0.000015946645 -1591.77981501627 0.000000896573 -1591.77981604612 -0.000001029849 -1591.77981612714 -0.000000081022 -1591.77981646377 -0.000000336634 -1591.77981647249 -0.000000008716 -1591.77981647396 -0.000000001472 -1591.77981647415 -0.000000000183 -1591.77981647414 0.000000000005 -1591.77981647414 0.000000000005 -1591.77981647 22 1.585909475125e+03 -7.056179021041e+03 2.223938830495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500069. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 8.83D+02 1.78D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.30D+02 3.74D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.04D+00 1.87D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.88D-03 5.62D-03. 78 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.89D-07 3.97D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.23D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.45D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.240 -9.401 215.758 11.030 11.627 123.741 586.971 -4.650 525.092 30.480 59.164 289.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629S 2017-05-30T21:45:07.000+02:00 -88.30237 -88.12606 -18.77604 -18.77420 -14.04750 -14.03678 -14.03530 -14.03164 -10.00583 -9.98056 -9.97254 -9.95506 -9.93630 -9.93161 -9.93103 -9.92643 -9.92432 -9.89448 -9.88599 -7.89354 -7.72720 -5.91354 -5.91152 -5.91073 -5.74844 -5.74530 -5.73874 -0.98119 -0.95316 -0.88945 -0.86908 -0.85920 -0.79594 -0.76965 -0.72403 -0.70958 -0.70774 -0.70303 -0.63644 -0.62085 -0.58530 -0.58341 -0.56358 -0.54731 -0.50752 -0.49952 -0.49838 -0.47230 -0.46225 -0.44271 -0.42672 -0.42208 -0.41423 -0.40169 -0.40059 -0.39381 -0.38805 -0.37949 -0.37096 -0.36626 -0.35660 -0.34112 -0.32914 -0.32474 -0.31290 -0.30548 -0.30409 -0.29090 -0.27410 -0.25814 -0.25630 -0.25537 -0.25230 -0.24673 -0.24416 -0.21916 -0.20839 -0.20169 -0.12358 -0.07223 -0.05736 -0.05526 -0.03783 -0.02656 -0.00188 0.00920 0.01697 0.03911 0.04190 0.07582 0.08478 0.08718 0.09217 0.09782 0.11137 0.11580 0.14070 0.14305 0.14399 0.14846 0.15997 0.16095 0.16891 0.17591 0.18255 0.19138 0.19810 0.20557 0.21318 0.21698 0.23493 0.25683 0.25983 0.26523 0.26954 0.27860 0.28801 0.29125 0.29457 0.31517 0.31752 0.32033 0.32309 0.33040 0.33859 0.34182 0.34502 0.35469 0.36324 0.37256 0.37376 0.37726 0.39187 0.39415 0.40117 0.40366 0.41175 0.41624 0.41955 0.42190 0.44293 0.44673 0.45705 0.46315 0.46587 0.47755 0.49163 0.50748 0.52519 0.53491 0.55309 0.55483 0.56218 0.58318 0.58648 0.59943 0.60272 0.61477 0.63323 0.63780 0.64574 0.65052 0.65581 0.67548 0.68874 0.71692 0.72087 0.75227 0.77534 0.77685 0.79633 0.80607 0.81493 0.82689 0.85840 0.86355 0.88424 0.89274 0.90122 0.90609 0.92866 0.95091 0.96606 0.97098 0.98930 1.01001 1.02174 1.03626 1.05841 1.06773 1.09607 1.10053 1.10992 1.12723 1.14133 1.18992 1.21190 1.23630 1.31175 1.32330 1.33124 1.37645 1.40162 1.42048 1.45565 1.53189 1.58550 5.06438 5.07967 5.08779 5.09764 5.13766 5.20012 7.37454 7.43281 22.25461 22.39425 22.43355 22.51662 22.55253 22.57848 22.60674 22.62370 22.66651 22.68618 22.75590 31.43796 31.46653 31.47848 31.55166 41.41734 41.44229 191.61543 191.69311 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 S S O O N N N N 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 0.944582 0.213879 -0.537107 -0.484475 -0.508479 -0.053592 -0.080664 -0.685605 -0.089663 -0.133167 -0.095045 -0.663079 -0.670270 -0.086985 -0.230452 -0.140985 -0.389177 -0.409632 0.520369 0.228047 0.220147 0.219809 0.231213 0.233528 0.204402 0.227569 0.327267 0.285041 0.301192 0.232343 0.235154 0.317926 0.315910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N N N C C C C C C C C C C C 0.944582 0.213879 -0.537107 -0.484475 -0.181212 -0.053592 -0.080664 -0.051769 0.138384 -0.133167 -0.095045 0.008090 -0.004771 -0.086985 0.054589 0.160207 -0.156834 -0.174478 0.520369 0.00000 -9.87620699e-01 1.75882904e+00 -1.22063834e+00 3.34240232e+02 -9.40084680e+00 2.15757992e+02 1.10300554e+01 1.16271760e+01 1.23741350e+02 -9.6956 -5.0119 0.0012 0.0015 0.0016 4.8556 13.3611 14.4149 29.3564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2618 14.0280 29.3185 42.5537 52.0812 73.7204 109.6732 126.7275 136.8687 169.8202 177.4548 201.1111 214.2246 231.7192 247.0332 273.1461 283.5102 304.5705 326.4566 372.7639 393.4305 401.2249 407.5379 410.7650 415.9942 418.3481 443.7187 450.4767 505.2783 516.1039 579.6472 584.2498 595.7432 609.5414 621.8492 636.4060 702.7645 716.4517 763.7125 802.4349 810.6539 817.2429 833.5351 866.9272 922.0694 945.9591 949.2905 959.2176 966.7008 978.7364 991.5209 1010.1440 1022.9642 1048.7754 1087.1245 1125.7667 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