Gaussian 09 GINC-KIMIK2034 CBGUSER 000132658 EM64L-G09RevD.01 13-Jul-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 209.59079999999994 0 1 AuxInfo=1/0/N:7,8,10,11,13,15,9,5,6,12,14,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,11.3,13.2,14.2/rA:29ClNN2N2CCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1s3;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12094.inp" -scrdir="/scratch/" chk=000132658.chk nprocshared=4 mem=7GB #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 000132658 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 35 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 34.9688527 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 3 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 (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 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 14 9 10 11 12 14 13 15 6 7 8 16 9 12 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 15 29 1.7101 1.4821 1.4783 1.4788 1.3457 1.3478 1.3478 1.3478 1.5543 1.5412 1.543 1.095 1.5552 1.522 1.1011 1.5366 1.0966 1.0955 1.5373 1.0963 1.0969 1.0979 1.0982 1.0971 1.0974 1.097 1.0974 1.3754 1.0834 1.3776 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 12 13 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 18 5 5 5 11 11 20 2 2 2 6 6 22 2 2 2 7 7 24 2 2 2 8 8 26 3 3 6 4 4 12 1 1 3 4 4 14 2 2 2 3 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 14 15 7 8 16 8 16 16 9 12 17 12 17 17 10 18 19 18 19 19 11 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 6 13 13 12 28 28 3 15 15 14 29 29 108.1791 109.2338 108.708 115.9077 116.07 109.7782 106.7426 112.0305 106.5713 111.0586 110.4275 107.4991 118.1144 106.2641 112.2582 107.6636 104.4078 109.5882 110.0162 110.5773 109.6419 109.9832 106.9981 109.2075 110.4205 109.9289 109.9239 110.1678 107.1748 112.0607 109.12 108.8692 109.3993 111.7183 105.4353 111.4657 109.8722 109.8018 109.8398 110.1887 105.5028 111.65 109.8294 109.6635 109.7837 110.1525 105.5839 117.3563 122.2859 120.3578 121.8107 115.4389 122.7496 115.8218 122.2123 121.9659 121.9598 115.519 122.5212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 14 14 12 12 15 15 13 13 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 12 12 12 17 17 17 5 5 9 9 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 6 6 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 14 14 13 13 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 6 13 1 15 12 28 14 29 9 12 17 9 12 17 9 12 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 22 23 2 22 23 2 22 23 3 13 3 13 3 13 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 4 28 4 28 4 29 4 29 -67.7888 170.892 56.2989 50.3836 -70.9357 174.4712 54.2572 -67.7419 176.6501 -64.2503 173.7507 58.1426 -64.5797 173.3979 57.7955 53.261 -68.7614 175.6362 179.9675 0.0186 -179.9481 -0.0139 0.0143 179.6914 -0.0097 179.9779 48.8196 -79.4045 163.8687 -66.3108 165.4652 48.7383 172.6979 44.4739 -72.253 -61.8797 177.4991 59.5232 53.3596 -67.2616 174.7625 173.6765 53.0554 -64.9206 53.423 -67.5586 174.3978 -63.8472 175.1713 57.1277 175.4305 54.4489 -63.5947 13.6991 134.8574 -108.7835 145.222 -93.6197 22.7393 -100.4167 20.7416 137.1006 1.8174 -178.2326 -124.1292 55.8208 119.5339 -60.5161 8.5482 130.5659 -113.6219 129.3963 -108.5859 7.2263 -113.2119 8.8059 124.6181 10.1368 132.1854 -111.9577 131.4203 -106.531 9.3259 -110.6924 11.3563 127.2132 -0.0198 -179.6731 -179.9672 0.3794 179.9401 -0.0465 0.0102 -179.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6930 LenP2D= 23489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00244 0.00659 0.00713 0.01938 0.02218 0.02251 0.02325 0.02402 0.02409 0.02453 0.02755 0.02829 0.03323 0.03637 0.03744 0.04263 0.04464 0.04675 0.04803 0.04898 0.05152 0.05190 0.05412 0.05645 0.05816 0.06381 0.07464 0.07696 0.07867 0.08046 0.08298 0.08572 0.08876 0.09036 0.09364 0.09438 0.09905 0.11248 0.13121 0.14300 0.15142 0.15371 0.17018 0.17934 0.18513 0.20780 0.22980 0.23969 0.25201 0.25600 0.25834 0.26481 0.26780 0.27704 0.28004 0.29823 0.31908 0.32540 0.32912 0.33594 0.33818 0.33905 0.33962 0.33981 0.34013 0.34032 0.34054 0.34098 0.34174 0.34309 0.34642 0.35404 0.35655 0.36259 0.40545 0.46808 0.49591 0.51439 0.56189 0.58659 RFO step: Lambda=-2.42950775D-08. 1 2 0.00109009 0.00000067 0.00000053 0.00000020 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.45921 2.80568 2.82769 2.82218 2.60451 2.52389 2.57992 2.57599 2.97694 2.93177 2.93748 2.08932 3.00153 2.84845 2.09508 2.97133 2.09102 2.08453 2.97474 2.09186 2.09041 2.08765 2.08532 2.08542 2.08812 2.08752 2.08863 2.68898 2.06868 2.67677 2.06469 1.91033 1.91771 1.91518 2.05673 2.04950 1.93802 1.87413 1.90780 1.90038 1.92374 1.91913 1.85916 1.98343 1.85991 1.97511 1.91465 1.86809 1.88710 1.89904 1.93099 1.93742 1.93116 1.87826 1.88735 1.92449 1.90225 1.94136 1.93577 1.87259 1.95178 1.89592 1.88332 1.92065 1.91491 1.89606 1.94010 1.88134 1.87943 1.93357 1.94435 1.88245 1.93831 1.88502 1.88187 1.94005 1.94032 1.87563 2.07761 2.07214 2.13341 2.14504 2.03061 2.10754 2.05360 2.07008 2.15950 2.08335 2.06226 2.13756 -1.12202 3.03804 0.98552 0.98214 -1.14098 3.08969 1.03162 -1.09054 -3.11730 -1.07408 3.08694 1.06018 -1.08315 3.06853 1.04660 1.01808 -1.11342 -3.13535 -3.13269 0.01508 3.14058 -0.00556 0.00275 -3.13626 0.00718 -3.13972 0.95555 -1.23125 2.99883 -1.12019 2.97620 0.92308 3.08166 0.89486 -1.15825 -1.04556 3.13174 1.07177 1.01434 -1.09155 3.13167 3.12085 1.01497 -1.04501 1.03295 -1.09310 3.13886 -1.06684 3.09029 1.03907 3.10701 0.98095 -1.07027 0.11352 2.22233 -1.97555 2.30537 -1.86900 0.21630 -1.89303 0.21578 2.30109 1.35333 -1.79467 -0.77015 2.36504 -2.88149 0.25370 0.04065 2.13204 -2.05554 2.12243 -2.06937 0.02624 -2.07657 0.01482 2.11042 0.04896 2.14814 -2.04640 2.16460 -2.01941 0.06923 -2.03592 0.06326 2.15190 -0.01432 3.12458 3.13366 -0.01062 3.13094 -0.00511 -0.00607 3.14107 -0.00002 0.00002 0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 0.00009 0.00010 -0.00007 0.00004 -0.00008 0.00008 -0.00004 0.00001 -0.00003 -0.00008 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00006 0.00000 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0.00002 -0.00002 0.00001 0.00003 0.00006 -0.00010 0.00026 0.00025 0.00024 0.00027 0.00027 0.00025 0.00035 0.00041 0.00041 0.00036 0.00042 0.00041 0.00030 0.00032 0.00035 0.00031 0.00033 0.00036 -0.00010 -0.00008 -0.00005 -0.00003 -0.00002 0.00003 -0.00009 -0.00005 0.00021 0.00026 0.00016 0.00020 0.00025 0.00015 0.00024 0.00029 0.00019 0.00035 0.00037 0.00039 0.00035 0.00037 0.00040 0.00030 0.00032 0.00035 0.00035 0.00038 0.00039 0.00027 0.00031 0.00032 0.00032 0.00036 0.00036 -0.00044 -0.00038 -0.00042 -0.00045 -0.00039 -0.00043 -0.00050 -0.00044 -0.00048 0.00017 0.00015 0.00019 0.00017 0.00029 0.00027 -0.00058 -0.00066 -0.00065 -0.00064 -0.00073 -0.00071 -0.00062 -0.00071 -0.00069 -0.00051 -0.00061 -0.00053 -0.00059 -0.00069 -0.00062 -0.00058 -0.00068 -0.00060 0.00011 0.00007 0.00013 0.00008 0.00014 0.00010 0.00013 0.00009 -0.00006 0.00007 0.00003 0.00008 0.00013 -0.00007 0.00007 -0.00013 0.00004 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00002 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0.00079 0.00080 0.00071 0.00075 0.00076 -0.00125 -0.00132 -0.00132 -0.00120 -0.00127 -0.00126 -0.00125 -0.00132 -0.00132 -0.00013 -0.00028 -0.00017 -0.00032 -0.00003 -0.00018 -0.00138 -0.00151 -0.00146 -0.00141 -0.00155 -0.00150 -0.00151 -0.00165 -0.00159 -0.00132 -0.00146 -0.00138 -0.00137 -0.00151 -0.00143 -0.00140 -0.00154 -0.00147 0.00019 0.00019 0.00034 0.00034 0.00025 0.00019 0.00013 0.00008 3.45915 2.80575 2.82771 2.82227 2.60464 2.52381 2.57999 2.57586 2.97698 2.93173 2.93745 2.08931 3.00150 2.84840 2.09506 2.97130 2.09102 2.08453 2.97472 2.09185 2.09040 2.08766 2.08531 2.08539 2.08810 2.08750 2.08861 2.68884 2.06867 2.67686 2.06469 1.91033 1.91767 1.91515 2.05666 2.04949 1.93808 1.87410 1.90774 1.90035 1.92378 1.91916 1.85920 1.98349 1.85993 1.97502 1.91455 1.86815 1.88717 1.89899 1.93105 1.93741 1.93117 1.87818 1.88739 1.92445 1.90230 1.94133 1.93576 1.87259 1.95186 1.89583 1.88326 1.92062 1.91505 1.89601 1.94012 1.88126 1.87948 1.93348 1.94434 1.88254 1.93835 1.88488 1.88189 1.94007 1.94034 1.87566 2.07755 2.07219 2.13342 2.14503 2.03060 2.10755 2.05366 2.07001 2.15951 2.08338 2.06236 2.13744 -1.12122 3.03888 0.98650 0.98289 -1.14020 3.09061 1.03243 -1.08960 -3.11646 -1.07321 3.08794 1.06109 -1.08235 3.06938 1.04748 1.01884 -1.11262 -3.13452 -3.13298 0.01493 3.14046 -0.00557 0.00269 -3.13632 0.00709 -3.13976 0.95620 -1.23057 2.99938 -1.11952 2.97690 0.92367 3.08235 0.89559 -1.15765 -1.04473 3.13258 1.07270 1.01514 -1.09073 3.13257 3.12168 1.01581 -1.04407 1.03374 -1.09227 3.13969 -1.06609 3.09108 1.03987 3.10772 0.98171 -1.06951 0.11227 2.22101 -1.97687 2.30417 -1.87027 0.21504 -1.89428 0.21446 2.29977 1.35320 -1.79494 -0.77032 2.36472 -2.88151 0.25353 0.03927 2.13052 -2.05700 2.12101 -2.07092 0.02474 -2.07809 0.01317 2.10883 0.04764 2.14668 -2.04779 2.16323 -2.02092 0.06780 -2.03732 0.06172 2.15044 -0.01413 3.12477 3.13399 -0.01029 3.13118 -0.00492 -0.00593 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.005468 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.647592e-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 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 14 9 10 11 12 14 13 15 6 7 8 16 9 12 17 10 18 19 11 20 21 22 23 24 25 26 27 13 28 15 29 1.8305 1.4847 1.4963 1.4934 1.3782 1.3356 1.3652 1.3632 1.5753 1.5514 1.5544 1.1056 1.5883 1.5073 1.1087 1.5724 1.1065 1.1031 1.5742 1.107 1.1062 1.1047 1.1035 1.1036 1.105 1.1047 1.1053 1.4229 1.0947 1.4165 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 12 13 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 18 5 5 5 11 11 20 2 2 2 6 6 22 2 2 2 7 7 24 2 2 2 8 8 26 3 3 6 4 4 12 1 1 3 4 4 14 2 2 2 3 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 14 15 7 8 16 8 16 16 9 12 17 12 17 17 10 18 19 18 19 19 11 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 6 13 13 12 28 28 3 15 15 14 29 29 109.4537 109.8768 109.7317 117.8419 117.4276 111.0402 107.38 109.309 108.8839 110.2224 109.9582 106.5219 113.6419 106.5651 113.1654 109.7014 107.0338 108.123 108.8072 110.6374 111.006 110.6472 107.6165 108.1369 110.2654 108.9909 111.2315 110.9114 107.2918 111.8288 108.6281 107.9063 110.045 109.7162 108.6363 111.1594 107.7929 107.6832 110.7851 111.4032 107.8565 111.0571 108.0038 107.8231 111.1569 111.172 107.4655 119.0385 118.7251 122.2354 122.9015 116.3452 120.7532 117.6629 118.6066 123.73 119.3673 118.1589 122.4731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 14 14 12 12 15 15 13 13 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 12 12 12 17 17 17 5 5 9 9 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 6 6 1 1 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 14 14 13 13 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 6 13 1 15 12 28 14 29 9 12 17 9 12 17 9 12 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 22 23 2 22 23 2 22 23 3 13 3 13 3 13 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 4 28 4 28 4 29 4 -64.2872 174.067 56.4661 56.2727 -65.3731 177.026 59.1077 -62.4833 -178.608 -61.5405 176.8684 60.7437 -62.0601 175.8137 59.966 58.3316 -63.7945 -179.6423 -179.4898 0.8642 179.9418 -0.3187 0.1578 -179.6945 0.4114 -179.8927 54.749 -70.5452 171.82 -64.1823 170.5235 52.8888 176.566 51.2718 -66.3629 -59.906 179.4357 61.4079 58.1174 -62.5409 179.4312 178.8115 58.1532 -59.8747 59.1836 -62.6302 179.8432 -61.1253 177.0608 59.5343 178.0183 56.2044 -61.3221 6.5042 127.3302 -113.1908 132.0882 -107.0858 12.3933 -108.4624 12.3635 131.8426 77.5402 -102.8269 -44.1262 135.5068 -165.0969 14.536 2.3288 122.1566 -117.7739 121.6061 -118.5661 1.5033 -118.9789 0.8489 120.9183 2.8052 123.0792 -117.2503 124.0222 -115.7038 3.9667 -116.6496 3.6244 123.2949 -0.8206 179.0254 179.5453 -0.6087 179.3895 -0.2927 -0.3476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.59079999999994 AuxInfo=1/0/N:7,8,10,11,13,15,9,5,6,12,14,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,11.3,13.2,14.2/rA:29ClNN2N2CCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1s3;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.974423 0.000000 2.597895 4.555023 0.000000 3.965595 5.759798 2.804635 0.000000 5.172828 2.603891 2.878452 5.017976 0.000000 5.043077 2.519281 2.451443 3.767822 1.554308 0.000000 5.240011 2.491727 3.289368 5.548588 1.541229 2.532285 0.000000 6.682977 2.495538 4.364222 6.222011 1.542961 2.485625 2.472368 0.000000 6.099934 1.482081 3.588933 4.340368 2.507661 1.555235 2.817783 2.950505 0.000000 6.435757 1.478255 4.334994 6.045207 2.514822 2.984523 1.536563 2.821282 2.397681 0.000000 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-0.00042 0.02372 0.02684 0.00785 -0.03388 -0.07031 0.11531 0.01788 -0.07076 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74383 1.22402 0.97473 1.00913 1.09538 0.91020 1.80002 1.78705 1.80170 0.22683 0.22786 0.22741 0.89652 0.73186 0.91002 0.84986 0.60543 0.94168 1.15947 0.83066 0.84498 0.73569 0.97407 1.01324 1.00807 0.11775 0.14963 0.14419 1.15973 0.83024 0.88957 0.73895 0.98891 1.11112 0.84187 -0.08086 0.17174 0.25505 1.15981 0.83025 0.89833 0.73850 1.00408 1.11148 0.79891 -0.01961 0.16948 0.26634 1.17430 0.81409 0.72215 0.57404 0.87161 0.86704 0.88412 0.04776 0.08525 0.09675 1.17426 0.81396 0.71972 0.62561 0.85232 0.89658 0.89721 0.01406 0.06238 0.08755 1.17424 0.81418 0.72211 0.61944 0.91590 0.89683 0.87097 0.21274 0.17217 0.10229 1.17426 0.81414 0.72154 0.62674 0.87556 0.90238 0.89947 0.11400 0.19455 0.19347 1.17432 0.81409 0.73200 0.62624 0.82149 0.90918 0.91183 0.12675 0.18368 0.19737 1.17428 0.81417 0.73087 0.60699 0.93179 0.81441 0.90508 0.21877 0.11486 0.16590 1.17428 0.81417 0.73176 0.60103 0.90525 0.92532 0.82114 0.16014 0.21154 0.11788 1.17439 0.81385 0.77362 0.36756 0.93832 0.88865 0.75753 -0.10704 0.00393 0.22889 1.17429 0.81407 0.76455 0.48581 0.88079 0.97732 0.78244 0.11075 0.21626 0.20228 1.17431 0.81408 0.77155 0.51572 0.90276 0.87481 0.83279 0.08584 0.06011 0.23419 1.17432 0.81418 0.76966 0.42292 0.96840 0.87042 0.79170 0.16809 0.10672 0.19868 0.51878 0.23752 0.51799 0.25356 0.51956 0.26636 0.51888 0.22704 0.52018 0.25199 0.51950 0.25647 0.52160 0.24594 0.51858 0.24087 0.52136 0.24580 0.52164 0.24011 0.52088 0.24846 0.52164 0.24149 0.52014 0.21342 0.51655 0.21465 -1.2370 -0.0117 -1.0151 1.6002 -98.4407 -100.2699 -95.2847 -1.9382 4.4108 3.5092 -0.4423 -2.2715 2.7138 -1.9382 4.4108 3.5092 -35.8334 -43.3072 -2.7659 -36.6854 13.4857 -12.9219 -12.6153 -12.7129 -5.8013 -7.6830 -3699.2313 -1022.3377 -405.3999 -170.4315 40.0669 -108.6468 -1.3687 -17.8677 -4.4675 -878.1530 -721.9555 -244.7544 28.7440 -0.2875 -54.0972 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 0 209.59079999999994 AuxInfo=1/0/N:7,8,10,11,13,15,9,5,6,12,14,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,11.3,13.2,14.2/rA:29ClNN2N2CCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1s3;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.167711 0.000000 2.721170 3.942003 0.000000 4.072129 6.163312 2.827671 0.000000 5.772049 2.596929 3.266413 4.743457 0.000000 5.200700 2.545761 2.487654 3.830753 1.575329 0.000000 5.224119 2.531783 3.209638 5.356937 1.551427 2.577498 0.000000 7.220631 2.529367 4.674641 6.066377 1.554445 2.522080 2.526710 0.000000 5.409109 1.484702 2.984089 4.928980 2.535276 1.588341 2.923599 2.959511 0.000000 5.538571 1.496347 3.668101 6.181694 2.529198 2.997208 1.572361 2.923107 2.433763 0.000000 7.369808 1.493434 4.932166 6.746116 2.533321 2.918763 2.959215 1.574165 2.437714 2.445064 0.000000 4.008686 3.721793 1.378246 2.449312 2.580348 1.507334 3.187718 3.890976 2.584288 3.816745 4.367187 0.000000 4.517042 5.021220 2.410278 1.365237 3.563887 2.566115 4.410639 4.779188 3.800981 5.201024 5.467441 1.422945 0.000000 1.830537 5.262749 1.335583 2.399679 4.457886 3.703639 4.358471 5.926161 4.264003 4.904380 6.264243 2.324380 2.686782 0.000000 2.800046 6.266860 2.427182 1.363154 5.109923 4.273425 5.333403 6.559880 5.117778 6.058583 7.091284 2.766124 2.331639 1.416486 0.000000 5.950499 3.702532 3.561485 4.468732 1.105619 2.203610 2.194344 2.193614 3.507734 3.504129 3.505794 2.769768 3.381979 4.541908 4.958024 0.000000 6.069105 3.197055 3.361535 3.970483 2.169492 1.108671 3.502396 2.641427 2.222448 3.925646 3.170148 2.116666 2.610765 4.432197 4.715958 2.534347 0.000000 6.003583 3.289534 4.200339 6.179562 2.176734 3.529618 1.106518 2.766532 3.932221 2.223523 3.378349 4.162411 5.266326 5.246093 6.169403 2.504451 4.323528 0.000000 4.238451 3.265860 2.544527 4.779583 2.197743 2.837900 1.103088 3.497861 3.312382 2.216371 3.951279 2.885457 4.066325 3.507851 4.545196 2.541737 3.858015 1.783253 0.000000 7.812580 3.305238 5.154334 6.072383 2.198564 2.775545 3.497340 1.106966 3.412784 3.945280 2.228329 4.127467 4.737319 6.345857 6.776022 2.513600 2.426765 3.763541 4.358756 0.000000 7.803930 3.252702 5.405407 6.824509 2.181537 3.491068 2.744371 1.106198 3.941472 3.285480 2.223673 4.731719 5.597841 6.613416 7.271196 2.526493 3.669852 2.520992 3.762814 1.782413 0.000000 6.197278 2.114858 3.803479 5.343513 3.330342 2.223993 3.955636 3.411851 1.104736 3.388429 2.709935 3.224286 4.187462 4.987860 5.682624 4.239598 2.351467 4.908999 4.400401 3.584658 4.465380 0.000000 4.575238 2.104647 2.495148 4.760415 3.224464 2.218821 3.226681 3.928129 1.103505 2.617187 3.384930 2.590037 3.864293 3.667227 4.680326 4.125493 3.010733 4.301116 3.298511 4.462389 4.832338 1.793684 0.000000 4.804779 2.113314 3.356693 6.100806 3.292947 3.411574 2.218485 3.937987 2.669176 1.103557 3.390466 3.874736 5.294156 4.467208 5.756308 4.203919 4.438193 2.953525 2.352987 4.904412 4.364932 3.638152 2.372496 0.000000 6.427849 2.112942 4.736356 7.247028 3.269374 3.987878 2.227418 3.283872 3.380441 1.104984 2.663783 4.892267 6.255321 5.934941 7.111333 4.178697 4.826315 2.372410 2.967550 4.360083 3.340493 4.205769 3.619091 1.785120 0.000000 8.059440 2.114341 5.777666 7.746917 3.307615 3.946715 3.381207 2.225651 3.384253 2.693797 1.104666 5.345699 6.493720 7.105670 8.018124 4.218492 4.254434 3.514570 4.437040 2.946645 2.368595 3.676482 4.201250 3.667633 2.436141 0.000000 7.962425 2.112432 5.445943 7.013145 3.267507 3.254682 3.951839 2.226284 2.654309 3.393546 1.105253 4.734028 5.694334 6.758526 7.480038 4.171180 3.190619 4.445735 4.875340 2.375294 2.984553 2.451684 3.666695 4.207148 3.660721 1.781784 0.000000 5.611529 5.333510 3.408246 2.094924 3.744183 2.806716 4.888506 4.701479 4.138869 5.703815 5.509285 2.194576 1.094698 3.781413 3.308367 3.453944 2.403985 5.666282 4.743147 4.408321 5.529756 4.328381 4.441452 5.963429 6.709125 6.563214 5.593007 0.000000 2.959987 7.314615 3.415349 2.111316 6.164173 5.365992 6.312131 7.632569 6.172906 7.044124 8.174032 3.858689 3.319495 2.205006 1.092589 5.955594 5.786967 7.100623 5.449962 7.845153 8.313083 6.720154 5.666145 6.667351 8.077655 9.087552 8.568130 4.197220 0.000000 1.0331896 0.3345147 0.2834481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6933 LenP2D= 23451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.33D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1050.72267967062 -1050.73935017966 -0.016670509044 -1050.91449016282 -0.175139983158 -1050.92572578777 -0.011235624954 -1050.94804581109 -0.022320023317 -1050.94909279560 -0.001046984511 -1050.94925895466 -0.000166159065 -1050.94927972856 -0.000020773894 -1050.94928467778 -0.000004949220 -1050.94912955037 0.000155127409 -1050.94913027495 -0.000000724581 -1050.94913017104 0.000000103907 -1050.94913041036 -0.000000239322 -1050.94913042372 -0.000000013357 -1050.94913042497 -0.000000001248 -1050.94913042513 -0.000000000160 -1050.94913042513 -0.000000000004 -1050.94913042512 0.000000000013 -1050.94913043 18 1.047757958528e+03 -4.686259803722e+03 1.478039981452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86653859e-01 -4.60889605e-03 -3.99373816e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 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 0.026692042 0.041491154 0.003820897 -0.000068343 -0.006688891 0.004383981 0.007266343 0.012160018 0.001041462 0.005069378 -0.012111467 0.000924310 -0.001524010 -0.003207997 0.005644259 0.009654311 0.003407145 -0.010541296 0.010015557 0.010549404 -0.001374423 0.004770063 0.005395723 -0.010510396 -0.005610771 -0.012135099 0.005295472 -0.005184835 0.002716208 0.010558801 -0.010551365 -0.006255734 -0.001225123 -0.049924700 0.022392136 -0.007236907 0.012719884 -0.029759366 0.002642572 -0.033021680 -0.008272754 -0.005611277 0.029367945 -0.014599727 0.005826368 0.004993586 0.001607571 -0.000919065 -0.002238643 -0.003811378 -0.005785788 -0.000312264 0.006330604 -0.002879831 0.006659379 0.002393042 -0.000158800 0.001061828 -0.000570145 -0.007346485 -0.000954170 0.006566569 -0.001120321 -0.003297607 -0.005167224 -0.001116924 0.001605305 0.003460125 0.005199822 0.001510410 -0.005178300 0.004829534 -0.007307528 -0.001783801 -0.001118044 -0.004657207 0.000789021 0.005366798 0.001543544 -0.007197921 0.001067614 -0.005794125 -0.005378356 -0.000936839 0.007517671 0.002859440 0.001279630 0.049924700 0.011313871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.96788318201 -1050.96789446516 -0.000011283154 -1050.96789437586 0.000000089307 -1050.96789450978 -0.000000133924 -1050.96789451074 -0.000000000964 -1050.96789451265 -0.000000001909 -1050.96789451281 -0.000000000154 -1050.96789451281 0.000000000001 -1050.96789451 8 1.046787899095e+03 -4.666034923619e+03 1.468585450722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 -100.712309 -14.037872 -14.037255 -13.990344 -10.012677 -9.976410 -9.967515 -9.960450 -9.922147 -9.921056 -9.919517 -9.917226 -9.913465 -9.899218 -9.890399 -9.191207 -7.016912 -7.003605 -7.002684 -0.933383 -0.861801 -0.853140 -0.791715 -0.740599 -0.712122 -0.682801 -0.677487 -0.623873 -0.601532 -0.562827 -0.561965 -0.553023 -0.497633 -0.479371 -0.461113 -0.450717 -0.443424 -0.436713 -0.416721 -0.409058 -0.390531 -0.364972 -0.361888 -0.358417 -0.346520 -0.342094 -0.339199 -0.332102 -0.326363 -0.308755 -0.293535 -0.292507 -0.284175 -0.273467 -0.268919 -0.262169 -0.246188 -0.220496 -0.165263 -0.102693 -0.077641 -0.025855 0.043399 0.058075 0.085116 0.090884 0.099346 0.105768 0.108794 0.112408 0.120884 0.125521 0.132455 0.135614 0.141135 0.145501 0.154731 0.159693 0.177830 0.185376 0.192469 0.197411 0.202268 0.213752 0.222620 0.233249 0.242374 0.245214 0.259429 0.269224 0.272102 0.281763 0.282311 0.294218 0.300875 0.305561 0.320323 0.331192 0.335966 0.344099 0.347582 0.351136 0.355927 0.364754 0.372265 0.378390 0.382598 0.386356 0.407254 0.413791 0.419127 0.422916 0.444854 0.451791 0.462883 0.474150 0.487808 0.497288 0.507965 0.521989 0.544703 0.556705 0.565232 0.578320 0.597702 0.610834 0.645833 0.664890 0.681946 0.692186 0.704399 0.720887 0.745838 0.769587 0.789908 0.819276 0.832687 0.843353 0.864362 0.874666 0.897899 0.917885 0.948665 0.977146 1.000017 1.004593 1.021380 1.036937 1.071612 1.080767 1.099231 1.103459 1.129774 1.157510 1.170359 1.182887 1.203759 1.211170 1.242368 1.263109 1.292688 1.372559 1.402474 1.464727 1.494672 1.536392 1.753492 5.867446 5.890455 5.899189 8.818008 22.331265 22.389401 22.500756 22.579773 22.601400 22.606618 22.609536 22.646328 22.669741 22.681199 22.706076 31.459986 31.536641 31.570161 217.722307 137.016832 22.044581 22.046480 22.048276 15.955987 15.954691 15.955118 15.953784 15.956492 15.957388 15.958271 15.958963 15.958259 15.957572 15.957345 21.398256 20.479201 20.497238 20.498097 1.809515 2.059433 1.669016 2.422742 1.885793 1.746207 1.612737 1.412491 1.679585 1.927791 1.425128 1.535302 1.480516 1.555056 1.215300 1.228098 1.290461 1.029912 1.173162 1.798528 1.156441 1.331723 1.492327 1.142310 1.266140 1.248420 1.260852 1.207336 1.274262 1.561381 1.318489 1.612305 1.253253 2.255951 1.588552 1.459409 2.019677 1.684666 1.943829 1.807022 1.882760 1.630166 2.902394 1.980072 1.300759 1.194365 1.272489 1.249592 1.176915 1.299556 1.255344 1.256241 1.329398 1.385718 1.293177 1.256913 1.303118 1.450957 1.452931 1.552342 1.516547 1.482905 1.484220 1.490419 1.241354 1.510538 1.517673 1.660086 1.369987 1.121746 1.668590 1.247004 1.292745 1.362705 1.450735 1.523642 1.837258 1.293167 1.962264 1.709665 1.964406 1.921503 2.073518 1.796584 2.111646 2.371985 1.788964 2.175077 2.399941 2.500744 2.443230 2.027184 2.292099 2.163109 2.254773 1.983556 1.995555 1.995931 3.157832 2.063388 1.941082 2.820263 1.987336 2.018524 2.188192 2.271256 2.019448 2.451415 2.470819 2.793782 2.264014 2.536201 2.691957 2.385014 2.532414 2.386077 2.194381 2.356146 2.635018 2.431852 2.348261 2.607304 2.914172 2.942472 3.029596 2.996210 2.972197 3.089665 2.956411 2.902754 3.005036 3.028883 2.653618 2.858425 2.759827 2.767482 3.111028 2.802124 2.763365 2.869231 2.841600 2.877929 3.579923 3.244195 3.004712 3.055669 3.991766 4.258462 16.518386 16.520166 16.577834 34.869885 57.406529 57.415281 57.410513 57.393530 57.406190 57.401589 57.398938 57.398025 57.391138 57.376293 57.390884 80.070734 80.067731 80.070137 561.944678 1.046787899095D+03 PT6771.300S 2017-07-13T07:43:25.000+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 Cl 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 0.036471 0.022248 0.093696 0.042442 -0.137121 -0.143653 -0.500864 -0.516111 -0.496957 -0.477123 -0.462528 0.160305 -0.408563 -0.266164 -0.285098 0.243694 0.228447 0.214080 0.254077 0.227827 0.224033 0.232462 0.240547 0.232835 0.238253 0.230656 0.236866 0.266442 0.268802 0.00000 -9.97641 -9.96751 -9.96045 -9.92215 -9.92106 -9.91952 -9.91723 -9.91347 -9.89922 -9.89040 -9.19121 -7.01691 -7.00361 -7.00268 -0.93338 -0.86180 -0.85314 -0.79172 -0.74060 -0.71212 -0.68280 -0.67749 -0.62387 -0.60153 -0.56283 -0.56196 -0.55302 -0.49763 -0.47937 -0.46111 -0.45072 -0.44342 -0.43671 -0.41672 -0.40906 -0.39053 -0.36497 -0.36189 -0.35842 -0.34652 -0.34209 -0.33920 -0.33210 -0.32636 -0.30875 -0.29353 -0.29251 -0.28418 -0.27347 -0.26892 -0.26217 -0.24619 -0.22050 -0.16526 -0.10269 -0.07764 -0.02586 0.04340 0.05808 0.08512 0.09088 0.09935 0.10577 0.10879 0.11241 0.12088 0.12552 0.13245 0.13561 0.14114 0.14550 0.15473 0.15969 0.17783 0.18538 0.19247 0.19741 0.20227 0.21375 0.22262 0.23325 0.24237 0.24521 0.25943 0.26922 0.27210 0.28176 0.28231 0.29422 0.30087 0.30556 0.32032 0.33119 0.33597 0.34410 0.34758 0.35114 0.35593 0.36475 0.37227 0.37839 0.38260 0.38636 0.40725 0.41379 0.41913 0.42292 0.44485 0.45179 0.46288 0.47415 0.48781 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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0.80757 0.13284 0.23728 0.10924 1.17447 0.81389 0.77268 0.39980 0.94939 0.77051 0.82319 -0.10346 0.16076 0.00931 1.17438 0.81407 0.76467 0.52270 0.86342 0.82013 0.91261 0.13639 0.21798 0.21940 1.17447 0.81410 0.76572 0.57901 0.90836 0.80926 0.81091 0.10159 0.17940 0.07985 1.17441 0.81422 0.77262 0.44904 0.96659 0.79191 0.83053 0.15996 0.17248 0.11657 0.51823 0.25123 0.51643 0.27157 0.51469 0.28018 0.51411 0.23696 0.51551 0.26849 0.51459 0.26908 0.51755 0.25227 0.51374 0.22710 0.51649 0.23400 0.51801 0.25745 0.51745 0.25527 0.51769 0.25419 0.51460 0.22778 0.51080 0.21887 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 Cl 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 -0.036668 0.008931 0.077624 0.023615 -0.158308 -0.162095 -0.461472 -0.479337 -0.510315 -0.454488 -0.435887 0.229469 -0.445740 -0.222670 -0.248340 0.230547 0.212002 0.205134 0.248930 0.215996 0.216326 0.230181 0.259163 0.249511 0.224536 0.227278 0.228126 0.257620 0.270331 0.00000 -6.43676637e-01 -5.04545758e-02 -9.67141851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6361 -0.1282 -2.4582 2.9557 -99.1572 -94.6634 -101.7882 -0.8420 5.8931 0.1193 -0.6210 3.8729 -3.2519 -0.8420 5.8931 0.1193 -32.4818 -11.1475 -98.2009 -23.3318 15.0455 -32.6369 -16.5329 -3.2290 -31.1955 -14.0807 -3510.6485 -591.5238 -1054.9569 2.0818 -158.7128 11.3950 -150.8475 -252.4206 -137.6181 -708.2412 -863.3290 -267.3489 -63.1514 -80.3824 -7.2055 0 -1050.9678945 6.674E-9 2.183E-5 -0.4616753,2.8793763,-2.417701,-0.6260337,4.3813833,0.0886647 C01 [X(C11H14Cl1N3)] -0.6436766 -0.0504546 -0.9671419 @ 0.000000845 -0.000019238 -0.000022672 -0.000011977 -0.000012389 0.000042654 0.000030415 0.000029282 0.000038088 0.000034839 0.000043505 0.000035749 -0.000014137 0.000013254 0.000000866 0.000010036 -0.000002633 -0.000024168 -0.000010965 -0.000018898 0.000017296 0.000006838 0.000009884 0.000007012 0.000044403 -0.000022762 -0.000024260 -0.000000288 0.000009299 0.000012656 -0.000016171 -0.000010046 -0.000034305 0.000025724 -0.000024173 -0.000050226 -0.000055853 0.000019613 0.000003560 -0.000042502 0.000015312 0.000029142 0.000007014 -0.000038334 -0.000090957 -0.000001480 0.000011345 0.000007771 -0.000003880 0.000009072 0.000006585 -0.000004625 -0.000003434 0.000020260 -0.000004890 0.000001781 0.000010084 -0.000001838 0.000011379 0.000008071 -0.000008170 -0.000000263 0.000014510 0.000005638 -0.000005274 -0.000013224 -0.000003166 -0.000013152 -0.000006496 0.000001448 -0.000020272 -0.000000493 0.000004700 -0.000015092 0.000009598 0.000009418 -0.000007082 0.000012719 0.000005171 -0.000000634 -0.000002672 -0.000002100 0.000024254 -0.000012918 -0.000004447 0.000015698 0.000005768 209.59079999999994 AuxInfo=1/0/N:7,8,10,11,13,15,9,5,6,12,14,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,11.3,13.2,14.2/rA:29ClNN2N2CCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1s3;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000132658 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.59079999999994 0 1 AuxInfo=1/0/N:7,8,10,11,13,15,9,5,6,12,14,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,11.3,13.2,14.2/rA:29ClNN2N2CCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1s3;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13541.inp" -scrdir="/scratch/" chk=000132658-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132658 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 35 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 34.9688527 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 3 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 (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| 0.000430 0.000127 0.110638 0.031799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.181931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.6936801854 186 428 186 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:7,8,10,11,13,15,9,5,6,12,14,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,11.3,13.2,14.2/rA:29ClNN2N2CCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1s3;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.167711 0.000000 2.721170 3.942003 0.000000 4.072128 6.163312 2.827671 0.000000 5.772050 2.596929 3.266414 4.743457 0.000000 5.200700 2.545761 2.487654 3.830753 1.575329 0.000000 5.224119 2.531782 3.209638 5.356937 1.551427 2.577497 0.000000 7.220631 2.529367 4.674641 6.066377 1.554445 2.522080 2.526710 0.000000 5.409109 1.484702 2.984089 4.928979 2.535277 1.588341 2.923599 2.959511 0.000000 5.538571 1.496347 3.668101 6.181694 2.529198 2.997208 1.572362 2.923108 2.433763 0.000000 7.369809 1.493434 4.932167 6.746116 2.533322 2.918763 2.959216 1.574166 2.437714 2.445064 0.000000 4.008686 3.721793 1.378246 2.449312 2.580349 1.507334 3.187717 3.890975 2.584288 3.816745 4.367187 0.000000 4.517043 5.021219 2.410279 1.365237 3.563887 2.566115 4.410639 4.779187 3.800981 5.201025 5.467441 1.422945 0.000000 1.830537 5.262749 1.335583 2.399679 4.457886 3.703638 4.358470 5.926160 4.264003 4.904380 6.264243 2.324380 2.686782 0.000000 2.800046 6.266860 2.427182 1.363154 5.109924 4.273425 5.333403 6.559880 5.117778 6.058584 7.091285 2.766124 2.331639 1.416487 0.000000 5.950499 3.702532 3.561484 4.468731 1.105618 2.203609 2.194344 2.193614 3.507734 3.504130 3.505795 2.769768 3.381978 4.541907 4.958024 0.000000 6.069105 3.197055 3.361536 3.970484 2.169492 1.108671 3.502396 2.641427 2.222447 3.925646 3.170148 2.116667 2.610765 4.432197 4.715959 2.534347 0.000000 6.003583 3.289534 4.200338 6.179561 2.176733 3.529617 1.106518 2.766531 3.932220 2.223523 3.378349 4.162411 5.266325 5.246093 6.169403 2.504451 4.323527 0.000000 4.238451 3.265859 2.544527 4.779583 2.197743 2.837899 1.103088 3.497861 3.312382 2.216372 3.951279 2.885457 4.066325 3.507850 4.545197 2.541737 3.858016 1.783253 0.000000 7.812581 3.305239 5.154335 6.072383 2.198563 2.775545 3.497341 1.106966 3.412785 3.945280 2.228329 4.127467 4.737319 6.345857 6.776023 2.513600 2.426765 3.763541 4.358757 0.000000 7.803931 3.252702 5.405407 6.824509 2.181537 3.491068 2.744372 1.106199 3.941473 3.285481 2.223674 4.731720 5.597841 6.613416 7.271196 2.526494 3.669852 2.520991 3.762814 1.782413 0.000000 6.197278 2.114858 3.803478 5.343513 3.330342 2.223993 3.955635 3.411851 1.104736 3.388429 2.709935 3.224286 4.187462 4.987860 5.682624 4.239598 2.351467 4.908998 4.400401 3.584658 4.465380 0.000000 4.575239 2.104647 2.495148 4.760415 3.224465 2.218821 3.226681 3.928129 1.103505 2.617188 3.384930 2.590037 3.864292 3.667227 4.680326 4.125493 3.010732 4.301115 3.298511 4.462389 4.832338 1.793684 0.000000 4.804780 2.113314 3.356693 6.100806 3.292947 3.411574 2.218485 3.937987 2.669176 1.103557 3.390467 3.874736 5.294157 4.467208 5.756309 4.203919 4.438193 2.953525 2.352987 4.904413 4.364932 3.638152 2.372496 0.000000 6.427849 2.112941 4.736355 7.247027 3.269374 3.987877 2.227418 3.283872 3.380440 1.104984 2.663784 4.892267 6.255321 5.934940 7.111333 4.178697 4.826314 2.372410 2.967549 4.360083 3.340493 4.205769 3.619091 1.785119 0.000000 8.059440 2.114341 5.777665 7.746916 3.307615 3.946715 3.381207 2.225651 3.384253 2.693796 1.104666 5.345698 6.493720 7.105669 8.018124 4.218492 4.254434 3.514569 4.437039 2.946645 2.368595 3.676482 4.201250 3.667633 2.436140 0.000000 7.962425 2.112432 5.445943 7.013145 3.267507 3.254682 3.951839 2.226283 2.654309 3.393545 1.105252 4.734028 5.694334 6.758525 7.480038 4.171180 3.190618 4.445734 4.875340 2.375294 2.984553 2.451684 3.666694 4.207148 3.660721 1.781784 0.000000 5.611529 5.333509 3.408247 2.094924 3.744183 2.806715 4.888506 4.701478 4.138869 5.703815 5.509285 2.194576 1.094698 3.781413 3.308368 3.453943 2.403985 5.666282 4.743147 4.408321 5.529756 4.328381 4.441451 5.963429 6.709124 6.563214 5.593006 0.000000 2.959987 7.314615 3.415350 2.111316 6.164174 5.365993 6.312131 7.632569 6.172907 7.044125 8.174033 3.858689 3.319495 2.205007 1.092589 5.955594 5.786968 7.100624 5.449962 7.845153 8.313084 6.720155 5.666146 6.667352 8.077655 9.087552 8.568130 4.197220 0.000000 C11H14ClN3 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 0 209.59079999999994 AuxInfo=1/0/N:7,8,10,11,13,15,9,5,6,12,14,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,10.3,11.3,13.2,14.2/rA:29ClNN2N2CCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1s3;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0331897 0.3345147 0.2834481 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= 7503 NPrTT= 37484 LenC2= 6933 LenP2D= 23451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.33D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1050.76432314713 -1050.28860123650 0.475721910635 -1050.80901557705 -0.520414340555 -1050.95305881643 -0.144043239376 -1050.95760567374 -0.004546857318 -1050.96658226977 -0.008976596029 -1050.96765720993 -0.001074940159 -1050.96785398558 -0.000196775653 -1050.96794980003 -0.000095814447 -1050.96795613517 -0.000006335134 -1050.96795909013 -0.000002954963 -1050.96782316968 0.000135920451 -1050.96782383380 -0.000000664125 -1050.96782373240 0.000000101403 -1050.96782389612 -0.000000163722 -1050.96782390543 -0.000000009303 -1050.96782390579 -0.000000000369 -1050.96782390584 -0.000000000045 -1050.96782390585 -0.000000000011 -1050.96782391 19 1.046788052129e+03 -4.666035020344e+03 1.468585464123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 4.34D+02 1.03D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 8.15D+01 1.60D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 9.84D-01 1.59D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 6.48D-04 3.01D-03. 56 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.33D-07 4.55D-05. 7 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.83D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 3.06D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.899 -4.442 148.268 3.911 -0.624 94.851 344.773 -15.434 302.459 15.698 1.561 157.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1729.800S 2017-07-13T07:50:48.000+02:00 -100.71232 -14.03786 -14.03726 -13.99034 -10.01268 -9.97641 -9.96752 -9.96045 -9.92214 -9.92105 -9.91952 -9.91722 -9.91347 -9.89921 -9.89039 -9.19122 -7.01693 -7.00362 -7.00270 -0.93338 -0.86180 -0.85313 -0.79172 -0.74060 -0.71212 -0.68280 -0.67749 -0.62387 -0.60153 -0.56282 -0.56196 -0.55302 -0.49763 -0.47937 -0.46111 -0.45072 -0.44342 -0.43671 -0.41673 -0.40906 -0.39053 -0.36497 -0.36188 -0.35841 -0.34651 -0.34209 -0.33919 -0.33210 -0.32637 -0.30876 -0.29354 -0.29251 -0.28418 -0.27347 -0.26892 -0.26216 -0.24619 -0.22049 -0.16526 -0.10269 -0.07764 -0.02585 0.04340 0.05808 0.08513 0.09089 0.09935 0.10578 0.10880 0.11241 0.12089 0.12552 0.13245 0.13563 0.14114 0.14549 0.15473 0.15970 0.17783 0.18538 0.19248 0.19742 0.20227 0.21374 0.22262 0.23325 0.24238 0.24522 0.25943 0.26922 0.27211 0.28177 0.28232 0.29422 0.30088 0.30558 0.32032 0.33120 0.33598 0.34411 0.34758 0.35112 0.35592 0.36474 0.37227 0.37841 0.38258 0.38635 0.40726 0.41380 0.41914 0.42292 0.44485 0.45178 0.46288 0.47415 0.48781 0.49729 0.50800 0.52200 0.54471 0.55672 0.56523 0.57832 0.59771 0.61088 0.64585 0.66489 0.68194 0.69219 0.70439 0.72092 0.74584 0.76958 0.78992 0.81929 0.83268 0.84335 0.86437 0.87466 0.89792 0.91791 0.94867 0.97713 1.00002 1.00457 1.02138 1.03693 1.07162 1.08077 1.09921 1.10346 1.12979 1.15751 1.17036 1.18289 1.20375 1.21117 1.24237 1.26313 1.29269 1.37257 1.40247 1.46473 1.49467 1.53638 1.75346 5.86742 5.89049 5.89919 8.81800 22.33127 22.38940 22.50076 22.57977 22.60140 22.60662 22.60954 22.64633 22.66974 22.68120 22.70609 31.45999 31.53665 31.57017 217.72229 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 Cl 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 -0.036582 0.009005 0.077699 0.023602 -0.158664 -0.161881 -0.461277 -0.478963 -0.510342 -0.454621 -0.436142 0.229355 -0.445687 -0.222792 -0.248337 0.230612 0.212012 0.205097 0.248888 0.215932 0.216251 0.230171 0.259125 0.249520 0.224577 0.227296 0.228197 0.257623 0.270328 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 Cl N N N C C C C C C C C C C C -0.036582 0.009005 0.077699 0.023602 0.071948 0.050131 -0.007293 -0.046780 -0.021046 0.019476 0.019352 0.229355 -0.188064 -0.222792 0.021991 0.00000 -8.28252531e-01 7.10823261e-01 4.00668698e-01 1.99898975e+02 -4.44247926e+00 1.48267955e+02 3.91145700e+00 -6.24289075e-01 9.48514379e+01 -26.2131 -19.4576 0.0007 0.0010 0.0011 6.1056 13.5028 30.0013 79.1775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8700 28.4286 79.0585 121.3535 149.4710 214.6543 251.6998 256.1282 314.6579 334.6803 376.3004 397.4230 408.4741 469.9571 536.8384 552.7674 583.9405 602.4113 623.8060 683.4206 745.0980 752.1349 788.4458 801.2208 807.4302 841.2142 865.1730 873.5209 893.8504 919.5781 936.0169 946.8225 956.0905 982.9010 996.5311 1005.6246 1043.8376 1066.4200 1090.6015 1120.4126 1128.8157 1151.2316 1162.1503 1193.1923 1212.1968 1222.0576 1233.4738 1249.0971 1257.4458 1295.5967 1306.8516 1310.2248 1316.6395 1321.7559 1324.5090 1331.4289 1342.4734 1348.9632 1380.6348 1402.6357 1450.4701 1457.2769 1465.9021 1466.8139 1478.2207 1482.1964 1512.8203 2980.7544 2981.5002 2994.1608 3000.8249 3005.3195 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