Gaussian 09 GINC-KIMIK2035 CBGUSER 000131748 EM64L-G09RevD.01 16-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 229.5755999999999 0 1 AuxInfo=1/0/N:10,11,12,15,7,8,9,13,14,16,6,1,5,3,4,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:32ClOOONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8;s8;s9;s1s9;s3s12;s13;s4s14s15;s6;s7;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s2;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30622.inp" -scrdir="/scratch/" chk=000131748.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 000131748 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 35 16 16 16 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 13 6 29 14 31 16 32 7 8 21 7 9 17 18 19 10 11 20 12 13 22 23 24 25 26 27 14 28 15 16 16 30 1.726 1.427 0.9726 1.3624 0.9731 1.3623 0.9726 1.4547 1.4621 1.0197 1.5335 1.513 1.0923 1.0974 1.0921 1.5262 1.5253 1.0976 1.3862 1.3854 1.0965 1.0962 1.0946 1.0959 1.0954 1.0959 1.3949 1.0861 1.3951 1.3949 1.3949 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 16 7 7 8 2 2 2 7 7 9 5 5 5 6 6 18 5 5 5 10 10 11 6 6 12 8 8 8 22 22 23 8 8 8 25 25 26 9 9 14 1 1 9 3 3 12 13 13 16 4 4 14 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 29 31 32 8 21 21 7 9 17 9 17 17 6 18 19 18 19 19 10 11 20 11 20 20 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 9 15 15 12 16 16 16 30 30 14 15 15 107.4499 108.3132 109.0502 110.7459 109.7816 109.7375 110.2838 108.2098 105.8907 111.4822 108.1582 112.6709 110.8372 110.6767 109.4295 109.6641 107.7958 108.3569 110.2835 109.4482 109.7804 111.0449 108.8282 107.4026 117.7019 120.9732 121.3249 110.2278 111.8944 112.5298 107.0951 105.952 108.8305 111.0924 110.7541 111.4797 107.5096 107.9923 107.8501 119.3296 121.8283 118.8285 121.965 118.6877 119.3473 119.4467 120.5541 119.9992 119.9919 120.1329 119.8753 120.5363 119.4566 120.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 31 31 32 32 8 8 8 21 21 21 7 7 7 21 21 21 2 2 2 9 9 9 17 17 17 2 2 7 7 17 17 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 6 6 13 13 6 6 12 12 9 9 28 28 1 1 9 9 3 3 12 12 13 13 30 30 2 2 2 3 3 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 14 14 16 16 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 9 17 12 16 14 15 6 18 19 6 18 19 10 11 20 10 11 20 5 18 19 5 18 19 5 18 19 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 1 15 1 15 3 16 3 16 16 30 16 30 4 15 4 15 4 14 4 14 53.726 175.9068 -63.0602 -179.9993 0.0049 179.9927 0.0003 179.9036 -58.1931 61.1519 -58.7637 63.1396 -177.5154 -59.5685 177.9853 60.3361 179.0728 56.6267 -61.0226 -59.7801 177.726 59.9545 179.9893 57.4953 -60.2762 55.5873 -66.9066 175.3218 -63.6677 116.3096 57.776 -122.2467 179.602 -0.4207 -167.239 -48.1795 74.7299 -45.7364 73.3231 -163.7675 72.2831 -168.6574 -45.748 -59.0192 -178.4265 61.4822 178.9904 59.5831 -60.5082 60.1101 -59.2972 -179.3885 179.9601 1.3181 -0.0171 -178.6591 0.0245 -179.9569 -179.9991 0.0196 -179.9881 0.0077 -1.3051 178.6907 -179.9948 0.0142 -0.0128 179.9961 0.0022 179.9945 -179.9936 -0.0013 179.9963 0.0038 -0.0126 179.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7740 LenP2D= 24972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00261 0.00425 0.00508 0.00650 0.00764 0.01629 0.02077 0.02154 0.02161 0.02166 0.02169 0.02182 0.02183 0.02197 0.02216 0.02257 0.02577 0.02658 0.04400 0.04844 0.05050 0.05483 0.05544 0.05591 0.05632 0.05680 0.05943 0.06008 0.06606 0.08137 0.09092 0.12335 0.12901 0.15129 0.15658 0.15898 0.15964 0.16001 0.16007 0.16010 0.16024 0.16068 0.16673 0.16949 0.17148 0.17999 0.18889 0.20461 0.21611 0.23358 0.24426 0.24784 0.24963 0.25035 0.25194 0.26696 0.28449 0.29645 0.30108 0.30414 0.31646 0.33723 0.34010 0.34086 0.34123 0.34139 0.34167 0.34196 0.34362 0.34454 0.34639 0.35105 0.35236 0.35494 0.37982 0.42623 0.43006 0.43639 0.44329 0.45608 0.46504 0.46926 0.48386 0.49359 0.52132 0.52724 0.52839 0.53147 0.54105 RFO step: Lambda=-5.17259352D-08. 1 2 3 0.00193759 0.00000269 0.00000000 0.00000110 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.47598 2.75333 1.91760 2.64159 1.87731 2.67190 1.86428 2.80865 2.82849 1.94572 2.96437 2.87393 2.10180 2.09451 2.08568 2.91750 2.91385 2.10884 2.67907 2.66680 2.08892 2.08819 2.08710 2.09204 2.08610 2.08950 2.65334 2.06480 2.66568 2.68568 2.65675 2.06937 1.77751 1.90023 1.95986 2.04614 1.94721 1.93669 1.87031 1.92071 1.92291 1.95365 1.89443 1.90160 1.88266 1.98529 1.88929 1.92806 1.88954 1.88664 1.92809 1.89392 1.92364 1.93691 1.89134 1.88971 2.08775 2.14368 2.05166 1.92473 1.92240 1.95509 1.89669 1.88068 1.88257 1.94591 1.92943 1.92386 1.88146 1.89199 1.88957 2.11301 2.06499 2.10473 2.09927 2.03942 2.14447 2.09677 2.09658 2.08981 2.06242 2.10120 2.11956 1.99300 2.18519 2.10497 0.52123 2.64932 -1.53666 3.11872 -0.01453 3.10113 -0.03376 2.54774 -1.59033 0.50683 -1.47519 0.66993 2.76709 -1.30136 2.85481 0.78829 2.71662 0.58960 -1.47692 -0.72151 -2.90124 1.31923 -2.82884 1.27462 -0.78810 1.35485 -0.82488 -2.88759 -0.34053 2.81672 1.73729 -1.38865 -2.45058 0.70666 3.08690 -1.10293 0.99239 -1.09481 0.99855 3.09387 0.97789 3.07125 -1.11662 -1.07264 3.11792 1.02949 3.08891 0.99630 -1.09213 1.01523 -1.07738 3.11737 -3.11770 0.05642 0.00906 -3.10001 -0.02853 3.12070 3.12841 -0.00554 -3.13993 -0.00664 -0.03160 3.10169 -3.13463 0.00360 -0.00044 3.13780 -0.00158 3.13365 -3.13486 0.00036 3.13759 0.00310 -0.00061 -3.13509 -0.00003 -0.00002 0.00001 0.00004 0.00003 0.00004 0.00001 0.00005 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 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 0.00000 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 -0.00005 -0.00016 0.00001 0.00005 0.00004 0.00003 0.00001 0.00007 0.00004 0.00001 0.00024 0.00000 0.00007 -0.00010 0.00004 0.00001 0.00007 -0.00004 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00009 -0.00004 0.00008 0.00027 0.00021 0.00014 -0.00006 0.00005 0.00008 0.00003 -0.00004 -0.00005 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00006 -0.00001 -0.00001 0.00006 0.00003 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00003 0.00003 0.00006 0.00005 -0.00013 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00007 -0.00006 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00004 0.00007 0.00002 -0.00009 -0.00004 0.00007 -0.00003 -0.00028 -0.00025 -0.00024 -0.00001 -0.00002 -0.00019 -0.00015 -0.00331 -0.00326 -0.00332 -0.00264 -0.00259 -0.00265 0.00042 0.00038 0.00038 -0.00028 -0.00031 -0.00031 0.00119 0.00114 0.00119 0.00115 0.00110 0.00115 0.00122 0.00118 0.00122 0.00093 0.00091 0.00091 0.00089 0.00084 0.00082 0.00015 0.00022 0.00010 0.00016 0.00023 0.00011 0.00012 0.00018 0.00006 -0.00009 -0.00008 -0.00012 -0.00010 -0.00009 -0.00013 -0.00003 -0.00003 -0.00007 -0.00010 0.00001 -0.00007 0.00003 0.00014 0.00006 0.00012 0.00004 0.00009 0.00010 -0.00002 -0.00001 -0.00011 -0.00001 -0.00004 0.00007 -0.00005 -0.00009 -0.00007 -0.00010 0.00003 0.00007 -0.00008 -0.00004 -0.00007 -0.00006 0.00003 0.00004 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00004 0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00005 0.00002 -0.00003 0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00007 -0.00004 -0.00003 0.00011 -0.00014 -0.00012 0.00000 0.00014 -0.00001 0.00009 -0.00012 -0.00010 -0.00001 -0.00018 0.00010 -0.00004 0.00010 0.00004 0.00014 -0.00022 0.00004 -0.00006 0.00008 0.00002 0.00009 -0.00006 -0.00003 -0.00008 0.00003 0.00003 -0.00002 0.00000 0.00004 -0.00006 -0.00005 0.00002 0.00004 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00025 0.00044 0.00040 0.00018 0.00016 -0.00008 -0.00002 -0.00014 -0.00032 -0.00031 -0.00035 -0.00053 -0.00051 0.00003 0.00016 0.00025 0.00025 0.00038 0.00047 0.00024 0.00050 0.00041 0.00002 0.00027 0.00018 0.00016 0.00042 0.00033 0.00045 0.00026 0.00059 0.00040 0.00043 0.00024 0.00091 0.00085 0.00094 0.00069 0.00063 0.00072 0.00072 0.00066 0.00075 0.00018 0.00020 0.00017 0.00018 0.00020 0.00018 0.00011 0.00013 0.00011 -0.00011 -0.00020 0.00007 -0.00002 -0.00001 0.00012 -0.00019 -0.00007 -0.00007 -0.00005 0.00002 0.00004 0.00016 0.00012 0.00004 -0.00001 0.00009 0.00004 0.00007 0.00002 -0.00007 -0.00001 -0.00002 0.00003 -0.00012 -0.00022 0.00004 0.00008 0.00006 0.00006 0.00001 0.00010 0.00002 -0.00004 0.00028 0.00001 0.00009 -0.00014 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00008 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00015 -0.00008 0.00005 0.00038 0.00007 0.00003 -0.00005 0.00018 0.00007 0.00011 -0.00017 -0.00014 -0.00001 -0.00016 0.00010 -0.00001 0.00010 -0.00001 0.00014 -0.00023 0.00010 -0.00003 0.00002 -0.00001 0.00012 -0.00007 -0.00005 -0.00013 0.00006 0.00006 0.00004 0.00005 -0.00009 -0.00005 -0.00003 -0.00001 0.00002 0.00000 0.00007 0.00008 -0.00004 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00003 0.00009 0.00004 -0.00013 -0.00003 0.00007 -0.00004 -0.00003 0.00018 0.00017 0.00017 0.00014 -0.00026 -0.00017 -0.00345 -0.00358 -0.00362 -0.00299 -0.00311 -0.00316 0.00045 0.00054 0.00063 -0.00003 0.00006 0.00015 0.00142 0.00164 0.00159 0.00116 0.00137 0.00133 0.00138 0.00159 0.00155 0.00138 0.00116 0.00151 0.00129 0.00127 0.00106 0.00106 0.00106 0.00104 0.00085 0.00085 0.00082 0.00084 0.00084 0.00082 0.00009 0.00012 0.00005 0.00009 0.00011 0.00005 0.00008 0.00010 0.00004 -0.00020 -0.00019 0.00000 0.00002 0.00014 0.00019 -0.00008 -0.00003 0.00002 0.00005 0.00001 0.00004 0.00005 0.00011 0.00000 0.00006 0.00003 -0.00005 0.00000 -0.00008 -0.00004 0.00005 -0.00010 -0.00001 3.47586 2.75311 1.91764 2.64168 1.87737 2.67196 1.86429 2.80876 2.82851 1.94568 2.96465 2.87394 2.10189 2.09437 2.08571 2.91750 2.91387 2.10883 2.67902 2.66688 2.08889 2.08822 2.08709 2.09205 2.08609 2.08950 2.65337 2.06481 2.66562 2.68566 2.65676 2.06939 1.77736 1.90015 1.95991 2.04651 1.94728 1.93671 1.87026 1.92089 1.92298 1.95377 1.89427 1.90145 1.88265 1.98513 1.88939 1.92805 1.88964 1.88662 1.92823 1.89370 1.92374 1.93688 1.89136 1.88970 2.08787 2.14361 2.05161 1.92460 1.92246 1.95515 1.89673 1.88073 1.88248 1.94586 1.92940 1.92385 1.88148 1.89198 1.88964 2.11309 2.06495 2.10469 2.09926 2.03947 2.14443 2.09675 2.09663 2.08977 2.06251 2.10125 2.11942 1.99297 2.18527 2.10493 0.52120 2.64950 -1.53649 3.11889 -0.01439 3.10087 -0.03393 2.54428 -1.59391 0.50321 -1.47818 0.66682 2.76393 -1.30090 2.85535 0.78892 2.71660 0.58967 -1.47677 -0.72009 -2.89960 1.32083 -2.82768 1.27599 -0.78676 1.35623 -0.82329 -2.88604 -0.33915 2.81788 1.73880 -1.38736 -2.44931 0.70772 3.08795 -1.10186 0.99342 -1.09396 0.99941 3.09469 0.97873 3.07210 -1.11580 -1.07255 3.11804 1.02955 3.08900 0.99641 -1.09209 1.01531 -1.07728 3.11741 -3.11791 0.05623 0.00905 -3.10000 -0.02840 3.12089 3.12833 -0.00557 -3.13990 -0.00659 -0.03159 3.10172 -3.13458 0.00371 -0.00044 3.13786 -0.00155 3.13360 -3.13486 0.00028 3.13755 0.00315 -0.00071 -3.13510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.009031 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302466e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 13 6 29 14 31 16 32 7 8 21 7 9 17 18 19 10 11 20 12 13 22 23 24 25 26 27 14 28 15 16 16 30 1.8394 1.457 1.0148 1.3979 0.9934 1.4139 0.9865 1.4863 1.4968 1.0296 1.5687 1.5208 1.1122 1.1084 1.1037 1.5439 1.5419 1.116 1.4177 1.4112 1.1054 1.105 1.1044 1.1071 1.1039 1.1057 1.4041 1.0926 1.4106 1.4212 1.4059 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 14 16 7 7 8 2 2 2 7 7 9 5 5 5 6 6 18 5 5 5 10 10 11 6 6 12 8 8 8 22 22 23 8 8 8 25 25 26 9 9 14 1 1 9 3 3 12 13 13 16 4 4 14 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 29 31 32 8 21 21 7 9 17 9 17 17 6 18 19 18 19 19 10 11 20 11 20 20 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 9 15 15 12 16 16 16 30 30 14 15 15 101.8438 108.8752 112.2917 117.2351 111.5669 110.964 107.161 110.0486 110.1746 111.9361 108.543 108.9534 107.8682 113.7488 108.2482 110.4694 108.2627 108.0964 110.4717 108.5138 110.2165 110.9766 108.3657 108.2723 119.6192 122.8238 117.5512 110.2792 110.1455 112.0183 108.6724 107.7549 107.8634 111.4923 110.5483 110.2289 107.7999 108.4029 108.2642 121.0664 118.3151 120.5919 120.2795 116.8499 122.8692 120.1358 120.1253 119.7372 118.168 120.3902 121.4416 114.1904 125.2024 120.6061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 31 31 32 32 8 8 8 21 21 21 7 7 7 21 21 21 2 2 2 9 9 9 17 17 17 2 2 7 7 17 17 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 6 6 13 13 6 6 12 12 9 9 28 28 1 1 9 9 3 3 12 12 13 13 30 2 2 2 3 3 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 14 14 16 16 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 9 17 12 16 14 15 6 18 19 6 18 19 10 11 20 10 11 20 5 18 19 5 18 19 5 18 19 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 1 15 1 15 3 16 3 16 16 30 16 30 4 15 4 15 4 14 4 29.8642 151.7948 -88.0439 178.6897 -0.8323 177.6818 -1.9342 145.9745 -91.1193 29.0392 -84.5219 38.3843 158.5428 -74.5622 163.5684 45.1656 155.6511 33.7817 -84.6211 -41.3395 -166.2288 75.5864 -162.0806 73.0301 -45.1546 77.6271 -47.2622 -165.4469 -19.5108 161.386 99.5393 -79.5639 -140.408 40.4888 176.8662 -63.1931 56.8596 -62.7279 57.2129 177.2656 56.0289 175.9697 -63.9776 -61.458 178.6439 58.9856 176.9817 57.0837 -62.5746 58.1686 -61.7294 178.6123 -178.6311 3.2324 0.5189 -177.6177 -1.6349 178.803 179.2444 -0.3176 -179.9045 -0.3806 -1.8103 177.7136 -179.6012 0.2064 -0.0251 179.7825 -0.0906 179.5448 -179.6145 0.0209 179.7708 0.1778 -0.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.5755999999999 AuxInfo=1/0/N:10,11,12,15,7,8,9,13,14,16,6,1,5,3,4,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:32ClOOONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8;s8;s9;s1s9;s3s12;s13;s4s14s15;s6;s7;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s2;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.012193 0.000000 5.878009 5.142034 0.000000 5.068248 6.230449 2.779695 0.000000 5.046203 2.878977 6.547526 7.781145 0.000000 3.082331 1.426986 4.862589 5.646222 2.460656 0.000000 4.197449 2.430067 5.190443 6.357535 1.454681 1.533522 0.000000 6.252812 4.226339 7.202038 8.634173 1.462124 3.766144 2.400150 0.000000 2.725876 2.382167 3.641821 4.133610 3.800625 1.512969 2.517959 4.918072 0.000000 7.047110 4.534676 6.688557 8.536091 2.452365 4.271511 2.865225 1.526160 5.176001 0.000000 7.274274 5.134120 8.648041 10.078549 2.439183 4.898448 3.742559 1.525343 6.213598 2.515502 0.000000 4.016661 2.940224 2.381216 3.663973 4.366782 2.482025 3.011235 5.264227 1.386175 5.112775 6.653563 0.000000 1.726034 3.437250 4.152212 3.655577 4.814988 2.523064 3.609232 5.951265 1.385403 6.385424 7.200297 2.416119 0.000000 4.515631 4.230565 1.362378 2.394356 5.717735 3.770861 4.316745 6.539662 2.400281 6.303709 7.973666 1.394867 2.789876 0.000000 2.690193 4.590084 3.664245 2.381323 6.067133 3.798174 4.753424 7.104597 2.399994 7.373772 8.435458 2.789964 1.395054 2.416163 0.000000 3.992791 4.910103 2.394608 1.362332 6.446891 4.283889 5.039585 7.358528 2.771319 7.338388 8.776211 2.416042 2.416069 1.394949 1.394896 0.000000 2.532644 2.020602 5.774603 6.167489 2.655044 1.092257 2.142128 4.022478 2.180828 4.854578 4.956482 3.412297 2.653070 4.577836 4.043885 4.828112 0.000000 4.053218 3.372171 5.318590 6.208544 2.108942 2.165293 1.097374 2.648366 2.742724 3.228448 4.048432 3.294242 3.550668 4.403615 4.598771 4.953741 2.517057 0.000000 4.941573 2.656699 4.590171 6.195257 2.089410 2.137289 1.092078 2.650979 2.733971 2.479144 4.062797 2.685614 4.012312 3.962392 4.958664 4.938406 3.030421 1.775306 0.000000 6.161117 4.839237 7.333810 8.557539 2.104443 4.075272 2.653992 1.097584 5.057744 2.148270 2.129040 5.461617 5.933013 6.631262 7.024786 7.330210 4.233583 2.427003 3.025384 0.000000 4.711258 3.188841 7.173533 8.097765 1.019725 2.654978 2.039604 2.045648 4.057791 3.342602 2.612941 4.887448 4.837835 6.207526 6.168729 6.753935 2.412328 2.422549 2.938514 2.402261 0.000000 8.061388 5.612220 7.547401 9.465345 3.392673 5.353506 3.915807 2.165322 6.239401 1.096484 2.656679 6.127227 7.426332 7.258274 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5.484683 1.417701 5.200726 6.836261 0.000000 1.839409 3.756844 4.193297 3.753474 4.724556 2.575097 3.338519 5.863680 1.411212 6.180505 7.158299 2.419130 0.000000 4.634309 4.152892 1.397871 2.380287 5.898384 3.840346 4.688981 6.729963 2.456774 6.372942 8.140771 1.404087 2.795441 0.000000 2.777964 4.897778 3.729528 2.503491 6.028843 3.882223 4.600844 7.060851 2.478333 7.219836 8.429852 2.833459 1.410616 2.455786 0.000000 4.091027 5.040801 2.442954 1.413908 6.514676 4.361185 5.145158 7.425986 2.840692 7.289660 8.854216 2.443539 2.416343 1.421200 1.405891 0.000000 2.794103 2.116049 5.753011 6.255855 2.851420 1.112225 2.192599 4.317831 2.156088 4.952664 5.219884 3.360671 2.760824 4.549574 4.136845 4.853827 0.000000 2.996223 3.393842 6.311513 6.611208 2.182740 2.214786 1.108368 3.115302 2.930176 4.023841 4.288017 4.069263 3.232221 5.109609 4.479728 5.273394 2.457650 0.000000 4.144619 2.794024 5.255855 6.156900 2.110563 2.182657 1.103692 2.601007 2.677118 2.791901 4.098449 3.222019 3.518845 4.313640 4.560777 4.877057 3.081380 1.790689 0.000000 5.955623 4.518987 7.775380 8.728293 2.154089 4.215018 2.731017 1.115951 5.183304 2.171310 2.168399 5.801216 5.910060 6.927657 7.034728 7.474543 4.742866 2.961421 2.629512 0.000000 4.804951 3.201553 7.634540 8.489361 1.029630 2.894313 2.096234 2.098389 4.323302 3.366734 2.504063 5.276948 5.071086 6.595435 6.443764 7.091261 2.879024 2.400931 2.961336 2.626474 0.000000 7.697657 4.868146 7.657678 9.266744 3.456865 5.223002 4.155916 2.188257 6.060394 1.105407 2.815197 6.131787 7.127641 7.215800 8.104085 8.129976 6.022917 4.865380 3.654368 2.482272 4.230518 0.000000 7.162067 3.500249 6.953070 8.761157 2.778994 4.248044 3.641800 2.186262 5.242858 1.105024 2.768437 5.272019 6.493417 6.507141 7.557750 7.549681 5.002349 4.606322 3.404517 3.093618 3.573482 1.795869 0.000000 6.300918 3.498400 5.924126 7.505434 2.757221 3.769749 2.907435 2.209492 4.385345 1.104446 3.516522 4.363636 5.492843 5.432039 6.401867 6.361421 4.726114 3.767029 2.185600 2.559798 3.757592 1.785027 1.785949 0.000000 6.962674 5.207421 9.526164 10.549146 2.747445 5.155824 4.049850 2.203178 6.521582 3.515111 1.107059 7.314343 7.286226 8.616626 8.605184 9.190646 5.255815 4.250847 4.512404 2.512123 2.377854 3.814852 3.805146 4.381638 0.000000 8.047212 5.649573 9.553476 10.888784 3.434950 5.861348 4.694148 2.188868 7.098375 2.772708 1.103917 7.597384 8.030227 8.853287 9.245294 9.603337 6.254052 5.125405 4.768079 2.519728 3.572336 2.591861 3.078007 3.808533 1.786446 0.000000 7.434062 4.494447 8.952185 10.385210 2.707621 4.947411 4.175976 2.186149 6.343215 2.812839 1.105715 6.867375 7.384862 8.225852 8.681212 9.040610 5.205075 4.792611 4.520376 3.093441 2.708115 3.214110 2.583730 3.813978 1.794734 1.790621 0.000000 4.987835 2.346075 2.675665 4.553592 4.396682 2.712376 3.597131 5.181284 2.161768 4.670416 6.458002 1.092646 3.405453 2.174138 3.925587 3.439454 3.634038 4.419654 3.279675 5.656914 5.178658 5.592760 4.567591 3.878000 7.063862 7.171909 6.369771 0.000000 5.053377 1.014752 5.803243 7.244765 1.916643 1.938937 2.275953 2.954922 3.210851 3.049756 3.775243 3.616478 4.467247 5.018552 5.685748 5.897915 2.490641 3.293174 2.700933 3.826040 2.493380 4.143968 2.720925 3.044789 4.283220 4.688675 3.480824 3.142679 0.000000 2.880841 5.875485 4.626209 2.800916 6.815398 4.754418 5.372525 7.852825 3.462952 8.126296 9.196822 3.928386 2.179887 3.456650 1.095066 2.186741 4.850548 5.060444 5.391170 7.732089 7.136219 8.986386 8.524216 7.329386 9.277554 10.016284 9.506250 5.020362 6.629497 0.000000 6.413569 5.886263 0.993429 2.156939 7.711491 5.764535 6.551008 8.394008 4.415734 7.807316 9.824429 3.243010 4.610813 1.959450 3.850148 2.449727 6.487212 6.987428 6.030142 8.569459 8.473706 8.525132 7.903146 6.793401 10.392124 10.443816 9.890096 3.636834 6.739005 4.573045 0.000000 5.269867 7.033743 3.687949 0.986532 8.408182 6.279166 6.983422 9.287538 4.768695 9.174170 10.738787 4.437754 3.999152 3.240040 2.609492 2.007632 6.649175 6.938074 6.697638 9.218689 8.937709 9.951717 9.499024 8.207506 11.022627 11.463549 10.987799 5.385909 7.893246 2.495582 3.115843 0.000000 0.7169255 0.2331451 0.1905870 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7706 LenP2D= 24821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1167.85914264545 -1167.93525100721 -0.076108361755 -1168.19665923605 -0.261408228845 -1168.20252713509 -0.005867899044 -1168.22208356377 -0.019556428673 -1168.22319281976 -0.001109255988 -1168.22323826938 -0.000045449623 -1168.22324514496 -0.000006875584 -1168.22324686529 -0.000001720325 -1168.22324779216 -0.000000926874 -1168.22324796654 -0.000000174374 -1168.22324788269 0.000000083851 -1168.22324803210 -0.000000149411 -1168.22324803666 -0.000000004561 -1168.22324803678 -0.000000000120 -1168.22324803682 -0.000000000046 -1168.22324803682 -0.000000000001 -1168.22324804 17 1.164816831587e+03 -5.212344117967e+03 1.647199551557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83932436e-01 3.55056137e-01 1.25406614e+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 17 8 8 8 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 1 1 -0.009231050 0.044557607 0.006741629 0.014530754 -0.010982135 -0.027486822 -0.002977454 -0.024863536 -0.005950218 0.024074363 -0.028547008 0.000964198 0.001449005 0.000146678 -0.012524344 -0.003103828 -0.001697598 0.011040342 0.012586765 0.004352952 -0.002328107 -0.014716397 -0.004464634 -0.007695738 -0.036549396 0.012938122 -0.006722204 -0.004042971 -0.009343734 0.004365753 -0.004613347 0.000398280 -0.000276103 0.010559624 -0.010823960 0.000215821 0.019619744 -0.026745942 0.000475567 -0.009131978 0.002369041 -0.002293300 0.000322982 0.006208352 0.001493178 -0.018200705 0.028405344 0.000893577 0.004045335 0.011861918 0.011137193 0.007056812 -0.000700831 0.012874763 0.000180677 -0.005269414 -0.000774328 0.002154804 -0.000835581 0.014684154 -0.002604467 0.011770909 0.000640967 -0.005461147 -0.002097958 0.002719050 0.001237182 0.001812018 -0.005992370 0.005446928 -0.002472648 0.001314954 -0.001284316 0.007560925 0.000950429 -0.004042920 -0.002743124 0.004028449 0.000586488 -0.001075737 -0.005912853 -0.002444450 -0.001910366 -0.002378521 -0.019300583 -0.001124523 -0.004089463 0.004183238 0.005001301 0.002115762 0.017274659 -0.007824969 0.003075470 0.012395647 0.006140250 0.004693114 0.044557607 0.011416702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.25405924776 -1168.25408712147 -0.000027873713 -1168.25408672945 0.000000392023 -1168.25408730490 -0.000000575454 -1168.25408731084 -0.000000005942 -1168.25408731675 -0.000000005904 -1168.25408731707 -0.000000000328 -1168.25408731709 -0.000000000019 -1168.25408731712 -0.000000000031 -1168.25408732 9 1.163539561230e+03 -5.181948024406e+03 1.632957312750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97461 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0.22871 1.17444 0.81387 0.73374 0.76303 0.91209 0.75610 0.87269 0.14357 0.00041 0.20734 1.17438 0.81399 0.76921 0.30949 0.93121 0.77801 0.84518 0.01633 0.03480 0.15112 1.17428 0.81412 0.74192 0.51602 0.89965 0.89513 0.85452 0.11599 0.09476 0.23754 1.17437 0.81402 0.76468 0.33082 0.75762 0.92260 0.87291 0.02047 0.02423 0.16436 0.51417 0.25997 0.51320 0.24754 0.51438 0.25277 0.51655 0.28228 0.50384 0.22025 0.50986 0.28082 0.50865 0.27295 0.51184 0.26320 0.51092 0.27840 0.50966 0.26882 0.50805 0.26750 0.50273 0.18316 0.45946 0.17592 0.50920 0.24198 0.47357 0.14376 0.47869 0.14647 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 Cl O O O 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 H H -0.081060 -0.477168 -0.430309 -0.482554 -0.400737 -0.186843 -0.436322 -0.035054 0.625299 -0.661018 -0.709017 -0.503624 -0.377281 0.176278 -0.343941 0.153921 0.225862 0.239258 0.232853 0.201165 0.275902 0.209327 0.218398 0.224956 0.210685 0.221522 0.224445 0.314114 0.364628 0.248814 0.382666 0.374838 0.00000 -1.75351021e-01 4.39087801e-01 1.43327262e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4457 1.1160 3.6430 3.8361 -69.2725 -107.1814 -108.8993 1.0151 4.2723 -1.6444 25.8452 -12.0637 -13.7815 1.0151 4.2723 -1.6444 96.4845 -42.5847 -13.6839 -4.0475 -1.8613 34.5021 15.7836 -12.6199 -7.5142 4.2887 -4528.0749 -1473.3305 -504.1405 18.7635 153.9469 -55.2500 -163.2207 11.5272 -146.3147 -1077.9378 -941.2742 -324.8348 -25.1783 3.5082 13.4221 0 -1168.2540873 5.183E-9 2.02E-5 19.2153073,-8.9690632,-10.2462441,0.7547008,3.1763597,-1.2225939 C01 [X(C11H16Cl1N1O3)] -0.175351 0.4390878 1.4332726 @ 0.000001572 -0.000027443 -0.000012265 -0.000003338 0.000008033 0.000016087 -0.000017083 -0.000040444 -0.000025609 0.000031096 -0.000022317 0.000003176 -0.000048764 0.000003754 -0.000017436 0.000019326 -0.000069852 -0.000033555 0.000056729 0.000057105 0.000033002 -0.000004206 -0.000024589 0.000009225 -0.000028325 -0.000020757 -0.000028115 -0.000012547 -0.000017381 0.000016156 -0.000013484 0.000004152 -0.000008266 0.000005413 0.000033079 0.000023826 0.000030887 0.000040476 0.000029333 0.000005576 0.000026805 0.000011133 -0.000042506 -0.000000209 -0.000025748 -0.000029915 0.000026717 0.000007421 0.000000866 0.000021834 -0.000000096 -0.000014624 -0.000012802 -0.000021341 0.000001026 -0.000001733 0.000005294 -0.000002389 0.000005267 -0.000004194 0.000003245 0.000005477 0.000009165 0.000001527 0.000014629 -0.000001934 0.000010217 -0.000001894 -0.000003854 -0.000005929 -0.000002091 0.000002423 0.000006567 -0.000000302 -0.000001939 0.000006375 0.000003510 0.000000010 0.000006279 -0.000000728 -0.000001834 0.000003426 -0.000006717 -0.000000276 -0.000005502 -0.000000571 -0.000002272 0.000006395 -0.000004439 -0.000000117 0.000026224 -0.000000786 0.000019956 0.000005864 0.000004217 0.000002645 229.5755999999999 AuxInfo=1/0/N:10,11,12,15,7,8,9,13,14,16,6,1,5,3,4,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:32ClOOONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8;s8;s9;s1s9;s3s12;s13;s4s14s15;s6;s7;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s2;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000131748 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.5755999999999 0 1 AuxInfo=1/0/N:10,11,12,15,7,8,9,13,14,16,6,1,5,3,4,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:32ClOOONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8;s8;s9;s1s9;s3s12;s13;s4s14s15;s6;s7;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s2;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2052.inp" -scrdir="/scratch/" chk=000131748-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 000131748 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 35 16 16 16 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 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 (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| 0.000198 0.000060 0.070621 0.030361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.1970281891 200 460 200 65 65 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 32 32 32 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 0 229.5755999999999 AuxInfo=1/0/N:10,11,12,15,7,8,9,13,14,16,6,1,5,3,4,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:32ClOOONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8;s8;s9;s1s9;s3s12;s13;s4s14s15;s6;s7;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s2;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579310 0.000000 6.032049 4.967861 0.000000 5.280736 6.375080 2.703362 0.000000 4.814083 2.647085 6.850150 7.886703 0.000000 3.178507 1.456999 4.967626 5.768616 2.469917 0.000000 3.592771 2.435639 5.770691 6.511671 1.486276 1.568676 0.000000 6.031592 3.780853 7.527806 8.726305 1.496773 3.785485 2.546666 0.000000 2.827127 2.440281 3.731429 4.249516 3.809398 1.520816 2.560482 4.936373 0.000000 6.768320 3.772789 6.909845 8.491797 2.498053 4.153291 3.194119 1.543873 5.062457 0.000000 7.118818 4.743327 8.928155 10.184563 2.466498 4.913449 3.834249 1.541944 6.234154 2.542745 0.000000 4.130680 2.759708 2.428228 3.683568 4.578860 2.540463 3.480337 5.484684 1.417701 5.200726 6.836261 0.000000 1.839409 3.756844 4.193297 3.753473 4.724556 2.575097 3.338519 5.863681 1.411212 6.180505 7.158300 2.419129 0.000000 4.634310 4.152892 1.397871 2.380286 5.898384 3.840346 4.688980 6.729964 2.456774 6.372942 8.140771 1.404087 2.795441 0.000000 2.777964 4.897778 3.729528 2.503491 6.028843 3.882222 4.600844 7.060851 2.478333 7.219837 8.429852 2.833458 1.410616 2.455787 0.000000 4.091028 5.040801 2.442954 1.413907 6.514677 4.361185 5.145159 7.425987 2.840692 7.289661 8.854217 2.443539 2.416343 1.421200 1.405891 0.000000 2.794104 2.116049 5.753010 6.255854 2.851420 1.112225 2.192599 4.317831 2.156089 4.952664 5.219884 3.360670 2.760824 4.549574 4.136845 4.853828 0.000000 2.996223 3.393842 6.311514 6.611209 2.182740 2.214786 1.108368 3.115302 2.930176 4.023841 4.288017 4.069263 3.232222 5.109609 4.479728 5.273395 2.457650 0.000000 4.144619 2.794023 5.255855 6.156900 2.110563 2.182657 1.103692 2.601008 2.677117 2.791902 4.098450 3.222019 3.518845 4.313639 4.560776 4.877057 3.081379 1.790690 0.000000 5.955624 4.518987 7.775381 8.728293 2.154090 4.215018 2.731017 1.115951 5.183303 2.171310 2.168399 5.801216 5.910060 6.927656 7.034728 7.474544 4.742867 2.961421 2.629513 0.000000 4.804951 3.201553 7.634540 8.489361 1.029630 2.894313 2.096235 2.098389 4.323302 3.366734 2.504063 5.276948 5.071086 6.595435 6.443764 7.091261 2.879024 2.400931 2.961336 2.626474 0.000000 7.697658 4.868147 7.657678 9.266744 3.456865 5.223002 4.155916 2.188258 6.060394 1.105408 2.815197 6.131788 7.127642 7.215800 8.104085 8.129977 6.022917 4.865381 3.654369 2.482273 4.230519 0.000000 7.162067 3.500249 6.953070 8.761156 2.778995 4.248044 3.641801 2.186263 5.242857 1.105024 2.768438 5.272019 6.493417 6.507141 7.557750 7.549681 5.002349 4.606323 3.404518 3.093618 3.573483 1.795870 0.000000 6.300919 3.498400 5.924126 7.505434 2.757221 3.769749 2.907435 2.209493 4.385345 1.104446 3.516523 4.363636 5.492844 5.432039 6.401867 6.361422 4.726113 3.767029 2.185600 2.559798 3.757593 1.785027 1.785948 0.000000 6.962674 5.207421 9.526164 10.549146 2.747445 5.155823 4.049850 2.203177 6.521581 3.515111 1.107059 7.314342 7.286226 8.616625 8.605184 9.190647 5.255815 4.250846 4.512404 2.512123 2.377854 3.814852 3.805146 4.381638 0.000000 8.047212 5.649573 9.553476 10.888784 3.434951 5.861348 4.694148 2.188868 7.098375 2.772707 1.103918 7.597384 8.030228 8.853287 9.245294 9.603338 6.254053 5.125405 4.768080 2.519728 3.572337 2.591861 3.078008 3.808533 1.786447 0.000000 7.434063 4.494447 8.952185 10.385210 2.707621 4.947411 4.175977 2.186149 6.343215 2.812839 1.105715 6.867376 7.384863 8.225852 8.681212 9.040611 5.205075 4.792611 4.520377 3.093441 2.708116 3.214110 2.583731 3.813979 1.794734 1.790621 0.000000 4.987835 2.346075 2.675666 4.553592 4.396682 2.712376 3.597131 5.181284 2.161768 4.670416 6.458002 1.092647 3.405453 2.174138 3.925587 3.439454 3.634037 4.419655 3.279674 5.656914 5.178657 5.592761 4.567590 3.878000 7.063861 7.171909 6.369771 0.000000 5.053377 1.014752 5.803243 7.244765 1.916643 1.938937 2.275954 2.954923 3.210850 3.049756 3.775244 3.616478 4.467247 5.018552 5.685748 5.897915 2.490641 3.293174 2.700932 3.826040 2.493380 4.143968 2.720925 3.044789 4.283221 4.688675 3.480824 3.142679 0.000000 2.880841 5.875485 4.626209 2.800916 6.815398 4.754418 5.372525 7.852825 3.462952 8.126296 9.196822 3.928386 2.179887 3.456650 1.095066 2.186741 4.850548 5.060444 5.391170 7.732089 7.136219 8.986387 8.524216 7.329387 9.277554 10.016284 9.506250 5.020362 6.629497 0.000000 6.413569 5.886264 0.993429 2.156938 7.711491 5.764535 6.551008 8.394009 4.415734 7.807317 9.824429 3.243010 4.610812 1.959450 3.850148 2.449726 6.487211 6.987428 6.030142 8.569459 8.473706 8.525132 7.903146 6.793402 10.392124 10.443816 9.890096 3.636834 6.739005 4.573045 0.000000 5.269868 7.033744 3.687949 0.986533 8.408183 6.279166 6.983422 9.287539 4.768695 9.174170 10.738788 4.437754 3.999152 3.240040 2.609492 2.007632 6.649176 6.938075 6.697638 9.218689 8.937709 9.951718 9.499024 8.207507 11.022627 11.463549 10.987799 5.385909 7.893246 2.495582 3.115842 0.000000 C11H16ClNO3 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 0 229.5755999999999 AuxInfo=1/0/N:10,11,12,15,7,8,9,13,14,16,6,1,5,3,4,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:32ClOOONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8;s8;s9;s1s9;s3s12;s13;s4s14s15;s6;s7;s7;s8;s5;s10;s10;s10;s11;s11;s11;s12;s2;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7169254 0.2331451 0.1905870 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= 8778 NPrTT= 43748 LenC2= 7706 LenP2D= 24821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1167.92511161902 -1167.91112795759 0.013983661429 -1168.17344095411 -0.262312996520 -1168.22581176656 -0.052370812451 -1168.24855908404 -0.022747317482 -1168.25350940934 -0.004950325299 -1168.25384460459 -0.000335195244 -1168.25387840266 -0.000033798073 -1168.25388838858 -0.000009985925 -1168.25407335592 -0.000184967335 -1168.25407326349 0.000000092429 -1168.25407355125 -0.000000287764 -1168.25407363814 -0.000000086889 -1168.25407365583 -0.000000017691 -1168.25407365687 -0.000000001035 -1168.25407365694 -0.000000000069 -1168.25407365691 0.000000000029 -1168.25407366 17 1.163539689171e+03 -5.181948180143e+03 1.632957389127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084761. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.86D-15 1.01D-09 XBig12= 2.83D+02 8.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.86D-15 1.01D-09 XBig12= 7.00D+01 1.85D+00. 96 vectors produced by pass 2 Test12= 8.86D-15 1.01D-09 XBig12= 4.10D-01 9.20D-02. 96 vectors produced by pass 3 Test12= 8.86D-15 1.01D-09 XBig12= 3.55D-04 1.59D-03. 62 vectors produced by pass 4 Test12= 8.86D-15 1.01D-09 XBig12= 4.88D-08 1.84D-05. 7 vectors produced by pass 5 Test12= 8.86D-15 1.01D-09 XBig12= 5.82D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.01D-09 XBig12= 1.25D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.521 11.883 160.535 13.161 -4.668 93.903 299.379 31.169 318.353 38.635 -17.647 158.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1794.600S 2017-07-16T03:21:34.000+02:00 -100.70364 -18.81434 -18.78728 -18.73231 -14.00099 -9.97875 -9.96859 -9.96377 -9.94870 -9.94087 -9.92675 -9.92538 -9.92162 -9.90346 -9.89434 -9.88603 -9.18263 -7.00817 -6.99468 -6.99458 -0.99354 -0.96216 -0.91310 -0.83156 -0.80861 -0.75742 -0.71256 -0.69798 -0.67041 -0.63933 -0.62452 -0.59088 -0.55775 -0.54016 -0.52641 -0.50775 -0.48044 -0.45474 -0.43992 -0.43227 -0.41865 -0.41496 -0.40214 -0.39746 -0.38741 -0.38223 -0.36307 -0.35191 -0.34612 -0.33982 -0.33385 -0.33002 -0.32439 -0.31576 -0.31129 -0.30964 -0.30317 -0.29865 -0.27251 -0.26774 -0.25987 -0.22060 -0.20438 -0.19444 -0.18411 -0.04032 -0.02853 -0.02051 0.00617 0.05219 0.06846 0.08942 0.09242 0.09395 0.10246 0.10550 0.11279 0.11612 0.11869 0.13565 0.14668 0.15708 0.16252 0.16337 0.16912 0.17199 0.17463 0.17961 0.18501 0.19828 0.20633 0.21035 0.21859 0.23664 0.23817 0.25131 0.26806 0.27023 0.27839 0.28512 0.29301 0.31142 0.31491 0.31733 0.32883 0.33400 0.34008 0.34771 0.35885 0.36671 0.37355 0.37888 0.39054 0.39392 0.40397 0.40934 0.41483 0.42165 0.42952 0.43728 0.45084 0.46159 0.46898 0.48100 0.50482 0.50747 0.54263 0.54876 0.55627 0.56148 0.60257 0.61873 0.64847 0.65138 0.66162 0.69388 0.69756 0.70948 0.72063 0.72752 0.75546 0.75965 0.77890 0.79408 0.82107 0.85412 0.85998 0.87278 0.88666 0.91883 0.92411 0.94596 0.95149 0.97464 0.97861 1.00882 1.01633 1.02294 1.02545 1.04826 1.05570 1.07457 1.08791 1.10244 1.11234 1.13099 1.13422 1.14361 1.16459 1.17506 1.23778 1.26169 1.28405 1.30875 1.35123 1.40279 1.51746 1.69036 1.74803 1.76825 5.88885 5.91422 5.93521 8.83860 22.27100 22.48972 22.51242 22.57221 22.58519 22.61896 22.63186 22.64160 22.66826 22.70155 22.78468 31.49523 41.49483 41.52815 41.56326 217.74378 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 Cl O O O 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 H H -0.081077 -0.477113 -0.430293 -0.482565 -0.400785 -0.187091 -0.436296 -0.034912 0.625527 -0.661019 -0.709076 -0.503757 -0.377167 0.176192 -0.344027 0.153956 0.225891 0.239275 0.232860 0.201162 0.275891 0.209309 0.218382 0.224956 0.210687 0.221520 0.224446 0.314151 0.364652 0.248822 0.382661 0.374839 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 Cl O O O N C C C C C C C C C C C -0.081077 -0.112461 -0.047632 -0.107726 -0.124894 0.038800 0.035839 0.166250 0.625527 -0.008373 -0.052423 -0.189607 -0.377167 0.176192 -0.095205 0.153956 0.00000 1.70458930e-01 8.05980559e-01 -1.26442441e+00 1.94521439e+02 1.18834505e+01 1.60534975e+02 1.31608197e+01 -4.66790864e+00 9.39026637e+01 -16.7178 -4.2820 -0.0016 -0.0014 0.0015 5.8122 16.1715 24.8287 50.6588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8305 23.9515 50.6164 60.1785 96.1848 116.5130 157.3695 194.3407 199.0968 212.5822 229.3826 241.9917 244.9032 265.1918 279.5755 313.7617 342.7197 356.9034 366.0277 391.5201 426.9179 440.0463 472.7753 475.9872 493.0509 554.7562 579.6466 622.0923 644.1550 668.0723 702.9269 745.1568 794.0204 810.5393 812.6470 816.5328 869.8191 914.5176 915.4261 933.8720 952.8627 980.9756 1021.3315 1048.4277 1076.5918 1085.9547 1128.5527 1137.0100 1151.8984 1167.0253 1179.5392 1200.2881 1225.2570 1259.4278 1277.7362 1288.1509 1301.9312 1310.5842 1331.3870 1351.2379 1379.1843 1393.9626 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