Gaussian 09 GINC-KIMIK2033 CBGUSER 000214175 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.6177999999998 0 1 AuxInfo=1/0/N:16,20,18,17,15,12,13,10,14,8,11,9,7,21,19,1,6,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:33ClOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s6;;s1s7;s8s10;s10s11;s9;s9;s10;s14;s15;s2s3s8;s17s18;s4s5s14;s6;s12;s13;s15;s16;s16;s16;s17;s18;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15898.inp" -scrdir="/scratch/" chk=000214175.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214175 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 16 17 17 18 18 20 11 19 32 19 21 33 21 7 9 22 8 11 12 19 14 15 12 13 16 13 23 24 17 21 18 25 26 27 28 20 29 20 30 31 1.7158 1.381 0.996 1.2049 1.3784 0.9969 1.2212 1.4256 1.3946 1.045 1.4101 1.4142 1.4009 1.4862 1.4258 1.4222 1.402 1.405 1.4913 1.3922 1.0933 1.0925 1.4137 1.4581 1.3835 1.0898 1.1017 1.0996 1.0991 1.3844 1.0958 1.4092 1.0923 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 21 7 7 9 6 6 8 7 7 12 6 6 14 12 12 13 1 1 7 8 8 10 10 10 11 9 9 17 9 9 18 10 10 10 26 26 27 14 14 20 15 15 20 2 2 3 17 17 18 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 9 22 22 8 11 11 12 19 19 14 15 15 13 16 16 7 13 13 10 23 23 11 24 24 17 21 21 18 25 25 26 27 28 27 28 28 20 29 29 20 30 30 3 8 8 18 31 31 5 14 14 112.2562 111.5926 124.8892 116.1359 118.9061 123.338 118.8153 117.8045 120.5147 121.3881 118.0536 119.4052 121.5817 119.0062 119.2008 120.3683 120.4257 119.2615 118.984 121.7545 120.8272 119.1037 120.0691 119.8441 120.3094 119.8448 119.108 121.209 119.6829 120.1864 120.1486 119.6568 110.8399 112.3373 112.6137 107.0433 106.9736 106.6932 121.1941 118.2789 120.5269 121.0258 119.7046 119.2693 119.7899 109.6339 130.5403 119.4644 120.6343 119.901 117.9934 112.9865 129.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 9 9 22 22 7 7 22 22 6 6 11 11 6 6 8 8 7 7 19 19 7 7 12 12 6 6 15 15 6 6 14 14 13 13 16 16 12 12 16 16 12 12 12 13 13 13 1 1 7 7 9 9 21 21 9 9 17 17 9 9 25 25 14 14 29 29 15 15 30 30 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 21 21 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 20 3 8 5 14 8 11 8 11 14 15 14 15 12 19 12 19 1 13 1 13 10 23 10 23 2 3 2 3 17 21 17 21 18 25 18 25 8 23 8 23 11 24 11 24 26 27 28 26 27 28 10 24 10 24 20 29 20 29 4 5 4 5 20 30 20 30 18 31 18 31 17 31 17 31 1.9075 179.9501 -0.75 179.7974 -55.9546 126.4628 127.1045 -50.4781 175.7199 -5.2517 -7.4174 171.611 179.7753 -2.6728 -2.6192 174.9327 -1.1026 178.8678 -178.8195 1.1509 2.2051 -177.9011 -175.4269 4.4669 127.6289 -54.6066 -54.7609 123.0036 -179.5191 0.3916 1.4273 -178.662 179.8627 -1.1822 -1.1051 177.85 -0.2287 179.8784 178.946 -0.9468 -1.2449 179.2297 179.5809 0.0555 -85.1111 34.5891 155.0909 94.0534 -146.2463 -25.7445 -179.2546 0.273 0.7749 -179.6974 -0.7632 179.3222 179.3247 -0.5899 -176.3853 4.2368 3.5249 -175.853 0.0918 179.8969 -178.8685 0.9366 -0.2515 179.9576 179.6612 -0.1298 0.5976 -179.6099 -179.2083 0.5842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 10465 LenP2D= 33581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.07D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00276 0.00510 0.00956 0.01437 0.01665 0.01691 0.01761 0.01794 0.01843 0.01932 0.01954 0.01976 0.02018 0.02028 0.02050 0.02067 0.02073 0.02115 0.02128 0.02140 0.02152 0.02204 0.02499 0.03017 0.04901 0.05979 0.06381 0.07264 0.07321 0.14299 0.15704 0.15909 0.15963 0.16000 0.16004 0.16008 0.16040 0.16046 0.16079 0.16232 0.16930 0.19874 0.22007 0.22508 0.22647 0.23296 0.23511 0.24365 0.24529 0.24940 0.24989 0.25007 0.25279 0.26095 0.27026 0.27390 0.29789 0.33412 0.33715 0.33924 0.34035 0.34209 0.34462 0.34551 0.34626 0.34907 0.35198 0.35795 0.36032 0.37763 0.38209 0.39841 0.40465 0.40693 0.41703 0.42179 0.43133 0.43301 0.44720 0.45621 0.46081 0.46708 0.46856 0.47849 0.48137 0.48306 0.48851 0.50904 0.51491 0.81474 0.86314 0.99758 RFO step: Lambda=-1.73734691D-08. 1 2 0.00080140 0.00000042 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.44788 2.67015 1.88002 2.36742 2.64437 1.87935 2.40351 2.65696 2.63902 1.96396 2.71742 2.69679 2.68846 2.81385 2.72667 2.69434 2.66208 2.68415 2.86707 2.64589 2.06556 2.06948 2.69079 2.77432 2.64970 2.06738 2.08968 2.08395 2.09057 2.64924 2.06617 2.68429 2.07115 2.06763 1.88073 1.88827 2.23697 2.05968 1.98557 2.18729 2.07182 2.02360 2.09772 2.11876 2.05980 2.08832 2.13188 2.06188 2.05397 2.12545 2.10368 2.07121 2.05807 2.15380 2.13547 2.05356 2.09362 2.09831 2.10100 2.08361 2.08983 2.09949 2.09373 2.11029 2.08439 2.08830 1.94439 1.94222 1.94240 1.88167 1.86988 1.87999 2.11565 2.05846 2.10906 2.11236 2.07859 2.09221 2.10216 1.95297 2.22740 2.07596 2.10356 2.10362 2.08870 1.99396 2.20046 -0.02101 3.08451 0.00034 -3.13021 -0.81856 2.35770 2.37364 -0.73329 2.99934 -0.19350 -0.19106 2.89928 3.08670 -0.18342 -0.08871 2.92435 0.00745 -3.11845 -3.10269 0.05460 0.05996 -3.11648 -2.95738 0.14937 2.92492 -0.25593 -0.34250 2.75982 3.12190 -0.00199 0.02951 -3.09437 -3.11216 0.00763 -0.02108 3.09871 0.00936 -3.09662 3.13723 0.03125 -0.04524 3.12116 3.10990 -0.00689 -2.13149 -0.03099 2.06603 0.99599 3.09650 -1.08967 -3.11350 0.00353 0.01251 3.12954 -0.01516 3.13302 3.10878 -0.02622 -3.05359 0.09987 0.10575 -3.02397 -0.00222 3.13284 -3.12197 0.01310 -0.00835 -3.13986 3.12646 -0.00505 0.01725 -3.13443 -3.11777 0.01373 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00009 0.00004 -0.00002 0.00041 0.00037 0.00038 0.00035 -0.00020 -0.00015 -0.00017 -0.00013 -0.00012 -0.00011 -0.00008 -0.00007 0.00002 0.00007 -0.00002 0.00003 0.00010 0.00001 0.00009 -0.00001 -0.00103 -0.00110 -0.00101 -0.00108 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00009 -0.00001 -0.00004 -0.00007 0.00003 -0.00032 -0.00022 0.00003 -0.00005 0.00027 0.00020 0.00069 0.00068 0.00072 0.00043 0.00042 0.00046 0.00004 0.00011 -0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00011 0.00005 0.00012 0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00006 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00006 0.00004 0.00001 -0.00002 0.00005 -0.00005 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00006 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00002 0.00012 -0.00004 0.00010 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00010 -0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00012 -0.00011 -0.00009 0.00004 0.00072 0.00062 0.00005 -0.00004 -0.00052 -0.00070 0.00012 -0.00006 -0.00007 -0.00022 0.00003 -0.00013 0.00013 0.00010 0.00004 0.00001 -0.00006 0.00011 0.00009 0.00025 -0.00036 -0.00034 -0.00051 -0.00049 -0.00013 -0.00011 0.00005 0.00006 0.00013 0.00016 -0.00005 -0.00001 0.00005 -0.00012 0.00005 -0.00012 -0.00001 0.00009 -0.00001 0.00010 -0.00026 -0.00040 -0.00038 -0.00026 -0.00040 -0.00038 -0.00005 -0.00015 -0.00002 -0.00013 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00014 0.00002 0.00016 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00010 -0.00007 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00006 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00005 0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00017 0.00004 0.00010 -0.00005 0.00011 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00015 -0.00020 -0.00004 0.00002 0.00113 0.00100 0.00043 0.00030 -0.00072 -0.00086 -0.00005 -0.00018 -0.00018 -0.00032 -0.00005 -0.00020 0.00014 0.00017 0.00002 0.00005 0.00004 0.00011 0.00018 0.00025 -0.00138 -0.00143 -0.00152 -0.00157 -0.00008 -0.00006 0.00005 0.00007 0.00007 0.00008 -0.00006 -0.00005 -0.00002 -0.00009 -0.00027 -0.00034 0.00002 0.00005 0.00026 0.00029 0.00043 0.00028 0.00034 0.00017 0.00002 0.00009 -0.00001 -0.00004 -0.00003 -0.00006 -0.00002 0.00001 -0.00004 -0.00001 0.00011 0.00019 0.00014 0.00021 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00005 0.00002 3.44798 2.67009 1.88000 2.36739 2.64435 1.87934 2.40348 2.65691 2.63906 1.96396 2.71738 2.69680 2.68845 2.81387 2.72668 2.69433 2.66207 2.68420 2.86712 2.64589 2.06558 2.06946 2.69080 2.77435 2.64972 2.06738 2.08967 2.08401 2.09051 2.64925 2.06617 2.68429 2.07115 2.06763 1.88079 1.88831 2.23702 2.05966 1.98556 2.18731 2.07183 2.02357 2.09774 2.11878 2.05974 2.08833 2.13185 2.06190 2.05396 2.12545 2.10369 2.07117 2.05809 2.15383 2.13549 2.05351 2.09367 2.09829 2.10095 2.08368 2.08981 2.09952 2.09371 2.11028 2.08441 2.08829 1.94422 1.94226 1.94250 1.88162 1.86998 1.87997 2.11565 2.05846 2.10905 2.11236 2.07859 2.09222 2.10226 1.95294 2.22733 2.07596 2.10356 2.10361 2.08873 1.99394 2.20046 -0.02115 3.08432 0.00029 -3.13019 -0.81743 2.35870 2.37407 -0.73298 2.99862 -0.19436 -0.19111 2.89909 3.08652 -0.18375 -0.08876 2.92416 0.00759 -3.11828 -3.10266 0.05465 0.06000 -3.11636 -2.95720 0.14962 2.92354 -0.25737 -0.34402 2.75826 3.12182 -0.00204 0.02957 -3.09430 -3.11209 0.00771 -0.02114 3.09866 0.00933 -3.09671 3.13695 0.03091 -0.04522 3.12121 3.11016 -0.00659 -2.13106 -0.03071 2.06637 0.99617 3.09651 -1.08959 -3.11351 0.00349 0.01248 3.12948 -0.01518 3.13303 3.10875 -0.02623 -3.05348 0.10006 0.10588 -3.02376 -0.00220 3.13283 -3.12195 0.01309 -0.00837 -3.13985 3.12641 -0.00507 0.01726 -3.13444 -3.11772 0.01376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.003262 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.387962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 16 17 17 18 18 20 11 19 32 19 21 33 21 7 9 22 8 11 12 19 14 15 12 13 16 13 23 24 17 21 18 25 26 27 28 20 29 20 30 31 1.8245 1.413 0.9949 1.2528 1.3993 0.9945 1.2719 1.406 1.3965 1.0393 1.438 1.4271 1.4227 1.489 1.4429 1.4258 1.4087 1.4204 1.5172 1.4001 1.093 1.0951 1.4239 1.4681 1.4022 1.094 1.1058 1.1028 1.1063 1.4019 1.0934 1.4205 1.096 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 21 7 7 9 6 6 8 7 7 12 6 6 14 12 12 13 1 1 7 8 8 10 10 10 11 9 9 17 9 9 18 10 10 10 26 26 27 14 14 20 15 15 20 2 2 3 17 17 18 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 9 22 22 8 11 11 12 19 19 14 15 15 13 16 16 7 13 13 10 23 23 11 24 24 17 21 21 18 25 25 26 27 28 27 28 28 20 29 29 20 30 30 3 8 8 18 31 31 5 14 14 107.7581 108.19 128.1687 118.0109 113.7648 125.3227 118.7064 115.9435 120.1905 121.3959 118.0179 119.6522 122.1478 118.1372 117.684 121.7791 120.5323 118.6719 117.9186 123.4036 122.3537 117.6605 119.9558 120.2243 120.3786 119.382 119.7383 120.2921 119.9618 120.9105 119.4268 119.651 111.4052 111.281 111.2914 107.8117 107.1361 107.7153 121.2177 117.9411 120.8401 121.0292 119.0947 119.875 120.445 111.8968 127.6206 118.9438 120.5253 120.5284 119.6738 114.2456 126.0772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 33 33 9 9 22 22 7 7 22 22 6 6 11 11 6 6 8 8 7 7 19 19 7 7 12 12 6 6 15 15 6 6 14 14 13 13 16 16 12 12 16 16 12 12 12 13 13 13 1 1 7 7 9 9 21 21 9 9 17 17 9 9 25 25 14 14 29 29 15 15 30 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 19 19 21 21 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 3 8 5 14 8 11 8 11 14 15 14 15 12 19 12 19 1 13 1 13 10 23 10 23 2 3 2 3 17 21 17 21 18 25 18 25 8 23 8 23 11 24 11 24 26 27 28 26 27 28 10 24 10 24 20 29 20 29 4 5 4 5 20 30 20 30 18 31 18 31 17 31 17 -1.2035 176.7296 0.0192 -179.3479 -46.9002 135.0863 135.9993 -42.0142 171.8497 -11.0868 -10.9472 166.1163 176.855 -10.5094 -5.0825 167.553 0.4269 -178.674 -177.7708 3.1284 3.4352 -178.561 -169.4453 8.5585 167.5859 -14.664 -19.624 158.1262 178.8716 -0.1138 1.691 -177.2944 -178.3137 0.4371 -1.2077 177.5431 0.5362 -177.4232 179.7498 1.7905 -2.5921 178.8292 178.184 -0.3947 -122.1253 -1.7754 118.3749 57.0662 177.4162 -62.4336 -178.3906 0.2022 0.7167 179.3094 -0.8687 179.509 178.1201 -1.5022 -174.958 5.7224 6.0589 -173.2607 -0.1275 179.4987 -178.8755 0.7507 -0.4786 -179.9006 179.1328 -0.2892 0.9882 -179.5898 -178.6351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6177999999998 AuxInfo=1/0/N:16,20,18,17,15,12,13,10,14,8,11,9,7,21,19,1,6,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:33ClOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s6;;s1s7;s8s10;s10s11;s9;s9;s10;s14;s15;s2s3s8;s17s18;s4s5s14;s6;s12;s13;s15;s16;s16;s16;s17;s18;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.151103 0.000000 5.743730 2.238777 0.000000 6.122203 7.138061 5.759947 0.000000 4.217779 6.324265 4.831772 2.229660 0.000000 2.950557 4.007995 3.199067 4.231891 2.725165 0.000000 2.704844 3.501419 3.167544 5.652369 4.012829 1.425579 0.000000 4.000198 2.344162 2.447112 6.505022 5.053928 2.496040 1.410106 0.000000 4.022113 3.898692 3.349095 3.696913 2.979143 1.394633 2.500339 3.190152 0.000000 3.992374 4.206982 4.734523 8.481664 6.719753 4.260326 2.835793 2.437470 5.207952 0.000000 1.715807 4.658398 4.495234 6.478596 4.624035 2.444537 1.414223 2.418438 3.601045 2.420600 0.000000 4.497796 2.858651 3.489213 7.879367 6.319640 3.766754 2.440733 1.400944 4.521845 1.401996 2.782036 0.000000 2.682774 4.949805 5.136089 7.852236 5.972647 3.734973 2.451667 2.805494 4.827006 1.405046 1.392213 2.421122 0.000000 4.852209 5.028931 4.139302 2.365540 2.420672 2.435263 3.778315 4.515811 1.425798 6.569605 4.786385 5.884571 6.096863 0.000000 4.748471 3.251209 3.545650 4.816250 4.392265 2.458696 2.957193 3.208917 1.422204 5.164288 4.048166 4.366579 5.030206 2.454000 0.000000 5.192481 5.192852 5.945027 9.971104 8.179226 5.751525 4.327053 3.802215 6.673965 1.491270 3.789120 2.510670 2.514010 8.049456 6.521374 0.000000 6.090111 5.500039 4.897289 2.697849 3.646986 3.719247 4.946155 5.501782 2.447918 7.624384 5.993796 6.843350 7.249907 1.413652 2.803296 9.070283 0.000000 5.984194 3.965054 4.405911 4.956651 5.134987 3.714248 4.339221 4.490716 2.432152 6.451285 5.407576 5.595070 6.369453 2.809778 1.383484 7.747659 2.412762 0.000000 5.228298 1.380967 1.204880 6.253852 5.185421 2.969204 2.525906 1.486198 3.184998 3.776346 3.797848 2.475848 4.288675 4.306011 3.066473 4.982451 5.073837 4.080944 0.000000 6.578223 5.062652 5.018848 4.081321 4.845109 4.219491 5.179371 5.502486 2.824988 7.585191 6.259852 6.733149 7.375482 2.437664 2.430936 8.950283 1.384389 1.409159 4.991081 0.000000 4.855671 6.061733 4.736521 1.378355 1.221216 2.866284 4.284680 5.197561 2.512690 7.110660 5.108003 6.552407 6.477170 1.458142 3.800851 8.599566 2.483164 4.267655 5.100167 3.761058 0.000000 2.779605 4.923001 3.762170 3.836841 1.935593 1.045041 2.106394 3.268311 2.108578 4.791983 2.743786 4.456154 4.082072 2.623966 3.389963 6.258475 4.028815 4.536452 3.757201 4.803628 2.477951 0.000000 5.591023 2.649475 3.634488 8.608792 7.170414 4.647864 3.423933 2.155905 5.246862 2.167236 3.875256 1.093303 3.415417 6.584564 4.923197 2.725125 7.429410 6.015830 2.657118 7.197694 7.328034 5.376395 0.000000 2.822099 6.017115 6.208073 8.560882 6.612356 4.599474 3.436054 3.897886 5.711951 2.171886 2.155388 3.415754 1.092509 6.920030 5.951016 2.733185 8.089527 7.266313 5.380584 8.248628 7.204074 4.811859 4.325203 0.000000 4.602682 2.699065 3.547437 5.805914 5.097952 2.711181 2.641579 2.628267 2.183391 4.336429 3.621897 3.557770 4.363834 3.445583 1.089798 5.608514 3.892800 2.143301 2.729943 3.414562 4.689873 3.742707 4.075443 5.297590 0.000000 5.666284 5.694735 6.172693 10.370045 8.485057 6.227510 4.830199 4.270090 7.257858 2.146331 4.310663 3.004937 3.072011 8.583710 7.242015 1.101742 9.675311 8.505305 5.357009 9.651206 9.006748 6.618067 3.097567 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22404 0.97453 1.00942 1.09052 0.91968 1.79978 1.79012 1.79903 0.22697 0.22787 0.22758 0.89222 0.76827 0.87673 0.85536 0.66460 0.88161 1.13232 0.85942 0.94924 0.88595 1.23712 1.12134 1.10466 0.48011 0.34321 0.31350 1.13246 0.85919 0.97540 0.84204 1.04070 1.15097 1.21556 0.29038 0.31501 0.35277 1.13229 0.85947 0.94720 0.88180 1.09014 1.27078 1.10911 0.30784 0.51385 0.33412 1.13241 0.85928 0.96489 0.85220 1.22149 1.05046 1.14905 0.37983 0.37644 0.29174 1.15903 0.83118 0.80740 0.78040 0.93523 1.18725 1.01322 0.11045 0.45411 0.22234 1.17430 0.81389 0.75411 0.33189 0.83446 0.91470 0.84513 0.00382 -0.15313 0.15107 1.17425 0.81382 0.75669 0.37170 0.92599 0.87225 0.84472 -0.11363 -0.10672 0.17870 1.17440 0.81386 0.76773 0.33644 0.88642 0.78138 0.90040 -0.11280 0.16597 -0.04802 1.17437 0.81401 0.75990 0.35185 0.91227 0.89904 0.78677 -0.12524 -0.22913 0.12317 1.17433 0.81379 0.74428 0.69245 0.93803 0.83021 0.84264 0.10656 0.01250 0.22241 1.17434 0.81392 0.74977 0.58483 0.91277 0.92018 0.80102 0.14444 0.22134 0.22135 1.17434 0.81395 0.75044 0.54294 0.90653 0.92415 0.80363 0.12443 0.17242 0.21368 1.17418 0.81392 0.74422 0.44669 0.91494 0.86362 0.88630 -0.10226 0.23981 -0.02567 1.17427 0.81405 0.75026 0.50075 0.95439 0.80925 0.89399 0.14458 0.24566 0.04482 1.17415 0.81431 0.72392 0.72712 0.88099 0.94092 0.93181 0.14536 0.25188 0.23243 1.17439 0.81396 0.75618 0.56294 0.95171 0.73740 0.92588 0.17260 0.21034 -0.00264 1.17441 0.81407 0.75914 0.52749 0.92530 0.74272 0.94265 -0.03251 0.23439 0.15535 1.17453 0.81370 0.80427 0.24812 0.79560 0.89028 0.79752 0.17800 0.16895 0.08235 1.17433 0.81416 0.74950 0.51791 0.92152 0.79314 0.92693 0.05644 0.24872 0.05927 1.17453 0.81378 0.80559 0.18420 0.79524 0.75757 0.93487 0.08223 0.16123 0.14518 0.46211 0.16723 0.51389 0.22314 0.51289 0.22469 0.51562 0.20683 0.50834 0.24880 0.51111 0.25606 0.51203 0.25779 0.51101 0.21213 0.51794 0.24778 0.51900 0.24568 0.47051 0.14700 0.46901 0.14638 2.2678 0.2809 2.2301 3.1930 -102.9966 -128.3604 -122.9692 -1.3232 2.4671 7.2452 15.1121 -10.2517 -4.8605 -1.3232 2.4671 7.2452 -4.3765 97.1561 45.2988 7.3643 13.7350 -17.5630 -51.1601 42.5758 32.5070 -2.0024 -4923.1820 -1577.9059 -1353.3104 136.5688 152.1431 203.9008 -269.1113 31.8564 -343.3769 -1178.6084 -1000.7659 -493.7336 -75.0684 15.6243 56.0356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6177999999998 AuxInfo=1/0/N:16,20,18,17,15,12,13,10,14,8,11,9,7,21,19,1,6,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:33ClOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s6;;s1s7;s8s10;s10s11;s9;s9;s10;s14;s15;s2s3s8;s17s18;s4s5s14;s6;s12;s13;s15;s16;s16;s16;s17;s18;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510664 0.000000 5.659416 2.315148 0.000000 6.076447 7.648897 5.440314 0.000000 3.980096 6.621085 4.589179 2.310424 0.000000 3.000435 4.395292 2.946287 4.264120 2.664979 0.000000 2.804286 3.743596 3.025219 5.650796 3.889905 1.406002 0.000000 4.118940 2.404789 2.462536 6.559770 5.011449 2.526386 1.437994 0.000000 4.149657 4.502717 2.904756 3.744745 2.955107 1.396511 2.520691 3.230230 0.000000 4.108365 4.126334 4.883327 8.535622 6.630194 4.304472 2.901067 2.480618 5.301160 0.000000 1.824538 4.829037 4.400306 6.469200 4.449802 2.437395 1.427078 2.428977 3.667079 2.445432 0.000000 4.604621 2.720228 3.662444 7.942331 6.263608 3.800585 2.479794 1.422670 4.584810 1.408714 2.780495 0.000000 2.771566 4.999602 5.160940 7.853589 5.809822 3.744939 2.489380 2.830529 4.906714 1.420390 1.400144 2.420995 0.000000 4.931099 5.640162 3.703670 2.408475 2.443806 2.454786 3.796616 4.569086 1.442892 6.662785 4.837329 5.958864 6.163774 0.000000 4.970483 4.073917 3.081334 4.867350 4.371982 2.470235 3.033987 3.283917 1.425782 5.332274 4.196372 4.482731 5.202507 2.460717 0.000000 5.313363 5.038743 6.192229 10.049574 8.111021 5.820644 4.417988 3.875975 6.792172 1.517189 3.836470 2.556858 2.551265 8.169458 6.715056 0.000000 6.216866 6.245084 4.433770 2.757390 3.697521 3.750753 4.994304 5.579206 2.479457 7.761149 6.089076 6.952574 7.366866 1.423904 2.821899 9.236979 0.000000 6.228102 4.892748 3.932975 5.026853 5.152847 3.746489 4.433353 4.586956 2.460255 6.651854 5.581013 5.740649 6.574858 2.827487 1.402161 7.979487 2.431166 0.000000 5.345679 1.412984 1.252783 6.356812 5.214841 3.037219 2.552634 1.489025 3.260166 3.806726 3.808156 2.496278 4.304877 4.399504 3.166813 5.043926 5.192507 4.206615 0.000000 6.784246 5.935625 4.541589 4.158541 4.896177 4.262865 5.263520 5.601067 2.866806 7.771342 6.412212 6.875249 7.556310 2.462134 2.457062 9.168777 1.401919 1.420467 5.125263 0.000000 4.804100 6.529512 4.410570 1.399342 1.271883 2.874828 4.260902 5.231235 2.524732 7.144577 5.078727 6.592424 6.461005 1.468107 3.811476 8.658330 2.504171 4.295017 5.183306 3.797259 0.000000 2.710690 5.265118 3.622098 3.782008 1.809247 1.039282 2.104626 3.345983 2.049415 4.859805 2.712205 4.534156 4.083913 2.555737 3.349141 6.353886 3.969065 4.500350 3.869607 4.763207 2.404616 0.000000 5.697422 2.290793 3.882876 8.677168 7.130191 4.678086 3.453650 2.159293 5.297788 2.171857 3.873130 1.093048 3.419644 6.652864 5.018777 2.774989 7.531947 6.144389 2.657617 7.327969 7.372212 5.460452 0.000000 2.868209 6.066696 6.230406 8.532341 6.408514 4.596927 3.466799 3.925284 5.788298 2.188624 2.159698 3.422764 1.095124 6.977189 6.131606 2.768759 8.203157 7.486151 5.397734 8.437890 7.161693 4.784032 4.340267 0.000000 4.859730 3.519539 3.167177 5.855526 5.061163 2.716098 2.735854 2.704997 2.182297 4.529132 3.798000 3.684574 4.571130 3.455248 1.094009 5.823835 3.915581 2.163487 2.814603 3.443608 4.699808 3.719643 4.173568 5.517572 0.000000 5.483266 5.779680 6.770494 10.443814 8.382705 6.315055 4.939050 4.531600 7.419530 2.179286 4.193185 3.300759 2.858186 8.735256 7.511234 1.105811 9.892645 8.826844 5.701829 9.947090 9.063252 6.702403 3.555678 2.795359 6.694295 0.000000 6.233411 4.690553 6.197871 10.533647 8.702666 6.326879 4.931496 4.086180 7.182977 2.175428 4.620355 2.664974 3.468290 8.578518 6.971900 1.102781 9.566320 8.160692 4.997839 9.397207 9.161878 6.951314 2.423244 3.837196 6.035180 1.784654 0.000000 5.498042 5.742051 6.917227 10.525941 8.612737 6.278262 4.914743 4.516820 7.181993 2.178218 4.199411 3.278655 2.892101 8.577724 6.999550 1.106280 9.592945 8.213205 5.751507 9.448381 9.127456 6.831002 3.534645 2.862253 6.055753 1.779767 1.783938 0.000000 6.933426 7.208440 5.275899 2.351266 3.955777 4.615563 5.931174 6.571929 3.457704 8.755961 6.978441 7.965428 8.299134 2.163776 3.915027 10.247154 1.093369 3.432466 6.144650 2.175410 2.687061 4.649168 8.552930 9.100321 5.008711 10.861052 10.595871 10.620630 0.000000 6.967967 5.024330 4.529085 6.093972 6.229355 4.626117 5.092299 5.038045 3.445615 6.956923 6.192469 6.018621 7.031053 3.923353 2.159121 8.165195 3.425594 1.096003 4.624708 2.184011 5.390672 5.461241 6.286127 7.939393 2.476362 9.094857 8.252444 8.320623 4.343639 0.000000 7.834427 6.722667 5.437723 4.788329 5.844990 5.357004 6.337986 6.607081 3.960920 8.775036 7.483422 7.846113 8.602909 3.454434 3.446941 10.139511 2.172720 2.189481 6.042948 1.094142 4.675551 5.839060 8.230231 9.481608 4.343853 10.952960 10.323058 10.388671 2.518169 2.522229 0.000000 7.285924 0.994861 2.355046 7.704212 6.917829 4.926476 4.489408 3.252846 4.853065 5.098922 5.674528 3.693899 5.938714 5.812647 4.414807 5.989741 6.269531 5.019369 1.960552 5.929355 6.710785 5.755160 3.224896 7.013310 4.038875 6.693550 5.583124 6.714852 7.162183 5.124323 6.620759 0.000000 6.198232 8.273528 6.034332 0.994509 2.344941 4.742574 6.081917 7.063686 4.468348 8.906005 6.764137 8.405697 8.137916 3.249969 5.697213 10.402982 3.745098 5.968543 6.942080 5.147006 1.953476 4.076095 9.180675 8.740531 6.632451 10.702595 10.937101 10.906290 3.315829 7.046620 5.777641 8.351238 0.000000 0.4162564 0.2073750 0.1602716 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11935 NPrTT= 61202 LenC2= 10416 LenP2D= 33325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.38D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.83811853226 -1392.80663435801 0.031484174252 -1393.12609885387 -0.319464495867 -1393.17347650817 -0.047377654298 -1393.26581276635 -0.092336258183 -1393.27201250138 -0.006199735021 -1393.27340871044 -0.001396209060 -1393.27355263891 -0.000143928477 -1393.27357095875 -0.000018319834 -1393.27349054719 0.000080411560 -1393.27349009482 0.000000452369 -1393.27349096135 -0.000000866532 -1393.27349119949 -0.000000238140 -1393.27349123000 -0.000000030507 -1393.27349123179 -0.000000001788 -1393.27349123205 -0.000000000266 -1393.27349123201 0.000000000040 -1393.27349123202 -0.000000000008 -1393.27349123 18 1.388654869032e+03 -6.824641673619e+03 2.267288979774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.92203459e-01 1.10514580e-01 8.77399551e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022030080 -0.039114507 -0.019257393 0.011079049 0.001998520 0.029305293 -0.038929546 0.031568759 -0.051608904 -0.029247257 0.005372752 0.001141050 0.051894662 -0.018486931 -0.047429165 0.010585448 -0.001011636 -0.005717667 -0.013061398 -0.001922675 -0.006259289 -0.002104797 0.001646899 -0.001347100 0.008080219 -0.002654491 -0.010653852 0.002798698 -0.001182422 0.001570613 0.012218845 0.027787079 0.011764865 0.002097389 0.004108788 0.004452947 0.005904598 -0.001087303 -0.000261789 -0.002281399 0.001868180 0.003017693 0.010391300 -0.002834764 -0.005392948 0.014166307 -0.000774112 0.002112233 -0.012053554 -0.000512419 -0.008058721 -0.004011638 0.002531861 0.011825551 0.024915593 -0.022729798 0.031708460 -0.004012377 0.002869248 0.010934696 -0.031095419 0.011711695 0.032224503 -0.005498727 0.002937193 0.011783357 0.000500106 0.000431992 0.000441517 0.000600224 -0.001469433 0.000128533 0.001581963 -0.000801127 0.000284503 0.002748118 0.001569931 -0.002514461 -0.000152758 0.002717490 0.002122734 -0.000010362 -0.003540841 -0.000721980 0.002192185 -0.000380158 -0.000014630 0.001576459 -0.000099779 0.002235542 -0.004116979 0.000947316 0.003114118 -0.000206317 -0.001164417 -0.004678842 0.005481445 -0.000300889 0.003748536 0.051894662 0.014881206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1393.29391176988 -1393.29396267356 -0.000050903687 -1393.29398211764 -0.000019444082 -1393.29398217637 -0.000000058727 -1393.29398226013 -0.000000083760 -1393.29398250866 -0.000000248530 -1393.29398257097 -0.000000062307 -1393.29398257248 -0.000000001510 -1393.29398257260 -0.000000000121 -1393.29398257263 -0.000000000029 -1393.29398257268 -0.000000000046 -1393.29398257 11 1.387603743565e+03 -6.780717257679e+03 2.246073989038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712287 -18.811162 -18.810375 -18.767681 -18.767562 -14.030689 -10.042012 -10.039088 -9.979747 -9.977924 -9.968710 -9.944355 -9.935769 -9.931841 -9.927118 -9.923643 -9.917806 -9.914401 -9.910126 -9.905937 -9.905822 -9.191226 -7.017056 -7.003263 -7.002824 -1.017344 -1.017105 -0.936634 -0.934529 -0.885377 -0.817800 -0.779034 -0.777779 -0.726904 -0.705240 -0.695395 -0.676199 -0.637439 -0.616768 -0.602643 -0.570640 -0.560436 -0.544245 -0.524783 -0.496619 -0.484650 -0.467658 -0.462069 -0.443140 -0.427583 -0.421746 -0.413853 -0.408950 -0.406084 -0.401014 -0.396631 -0.390858 -0.386489 -0.383910 -0.365306 -0.355806 -0.353740 -0.346392 -0.337401 -0.334404 -0.331324 -0.328367 -0.314134 -0.297808 -0.288528 -0.277697 -0.276671 -0.274899 -0.245605 -0.238927 -0.236214 -0.234215 -0.229402 -0.184518 -0.099667 -0.085668 -0.054837 -0.025908 -0.023904 -0.012610 0.003244 0.039580 0.040627 0.079287 0.085491 0.095848 0.099260 0.112120 0.122234 0.127283 0.134396 0.135364 0.143409 0.148948 0.159256 0.160293 0.164098 0.168280 0.185229 0.187838 0.192447 0.205493 0.209048 0.215450 0.228159 0.234772 0.244371 0.255532 0.259559 0.263275 0.266936 0.270443 0.275725 0.277865 0.294562 0.299897 0.304726 0.313664 0.324022 0.335090 0.344514 0.347572 0.351175 0.358446 0.363781 0.366958 0.373606 0.382083 0.385204 0.388258 0.390284 0.394459 0.404342 0.406068 0.408926 0.414129 0.424871 0.432010 0.436447 0.445240 0.452494 0.465827 0.473424 0.482125 0.493183 0.502251 0.522702 0.534619 0.543974 0.548231 0.563908 0.583233 0.593096 0.601558 0.609681 0.612885 0.620678 0.623705 0.629381 0.630775 0.663271 0.669528 0.681983 0.689200 0.702749 0.716993 0.722733 0.732684 0.737147 0.769761 0.781029 0.801348 0.809379 0.831934 0.841554 0.845754 0.870671 0.894411 0.899028 0.910200 0.922957 0.931155 0.938595 0.961527 0.973283 0.982566 0.997779 1.013775 1.018723 1.054640 1.056299 1.062393 1.071916 1.105099 1.132313 1.144681 1.163916 1.172551 1.185367 1.214138 1.240631 1.264783 1.277427 1.299620 1.338281 1.411070 1.480412 1.532625 1.624804 1.651684 1.724824 1.747570 5.874796 5.904583 5.920256 8.837183 22.243598 22.319745 22.489242 22.496310 22.537001 22.572459 22.586971 22.599357 22.623106 22.668920 22.669854 22.685697 22.703741 22.773195 22.774946 31.561570 41.465319 41.467322 41.544873 41.558140 217.742226 137.016857 29.116211 29.116150 29.117203 29.116555 22.044009 15.956295 15.956579 15.955612 15.954750 15.956158 15.953582 15.955826 15.953612 15.953138 15.953355 15.955812 15.954404 15.954014 15.955947 15.955589 21.398243 20.479177 20.497609 20.497727 2.495616 2.495219 2.828298 2.808377 1.904942 1.860165 1.786480 2.063674 1.622922 1.674516 1.980201 1.674521 1.609828 1.692075 1.744569 1.552439 1.704332 1.733921 1.701829 1.401218 1.485447 1.580124 1.678644 1.494616 2.056916 1.438719 2.118969 1.415481 1.446357 1.571165 1.834344 1.370978 1.257900 1.614221 1.255624 1.441358 1.740587 1.902637 1.371994 1.760580 1.676676 1.719806 1.474001 1.750842 1.411178 2.321701 2.355864 2.348445 1.795631 1.857906 1.348779 2.408274 1.840609 1.595939 1.817137 1.837217 1.574525 2.702084 1.654856 1.982966 1.876298 1.606158 1.591625 1.877777 1.254637 1.372770 1.215484 1.910457 1.601028 1.843125 1.545359 1.685315 1.307275 1.835671 1.636982 1.516963 1.662870 1.067357 2.226453 1.569154 1.274062 1.511901 1.612184 1.491485 1.430078 1.532110 1.592611 1.844646 1.479997 1.362200 1.511074 1.445953 1.478944 1.473604 1.419193 1.567253 1.769940 1.481771 1.819966 1.992493 2.029948 1.686087 1.743354 1.692198 1.987846 1.785411 1.699023 1.929155 1.948125 1.895065 1.789383 2.080596 1.671091 2.101892 2.342792 1.866453 1.946247 2.127549 2.054306 2.053721 2.582917 2.013104 2.069854 2.517530 1.857935 2.077007 2.272742 2.051194 2.153348 2.385652 2.602947 2.317541 2.326970 2.515441 2.596376 2.474762 3.092498 2.684865 2.812107 2.585497 2.102323 2.668431 2.409112 2.870660 2.934711 2.393127 2.569447 2.460157 2.569569 2.501818 2.576049 2.735307 2.756111 2.948829 2.690396 2.789224 2.948586 2.881227 2.706581 2.833779 2.887423 2.823926 2.846314 2.975149 2.853988 3.014182 2.969507 2.903509 2.879558 2.816807 2.742755 2.683347 2.823716 3.068718 2.963396 2.855121 3.169007 2.866704 3.045909 2.984250 3.184567 2.633527 2.757949 3.004192 2.806617 2.961862 3.034996 4.121049 4.821352 4.756737 5.210709 5.261934 16.516373 16.580308 16.510648 34.876872 57.410910 57.409624 57.403853 57.404130 57.410870 57.402299 57.406295 57.405059 57.395602 57.393628 57.394701 57.397050 57.401436 57.382037 57.383671 80.071148 105.852758 105.852092 105.841197 105.840083 561.966362 1.387603743565D+03 PT7764.600S 2017-11-25T14:40:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.027854 -0.426865 -0.174483 -0.446584 -0.277784 -0.500631 0.329778 0.282211 0.334218 0.532991 -0.377191 -0.543964 -0.426521 0.044248 -0.332025 -0.822883 -0.302752 -0.242999 0.046681 -0.261902 0.145586 0.370658 0.262974 0.262424 0.277551 0.242854 0.232833 0.230175 0.276853 0.234282 0.235316 0.382490 0.384605 0.00000 -14.03069 -10.04201 -10.03909 -9.97975 -9.97792 -9.96871 -9.94435 -9.93577 -9.93184 -9.92712 -9.92364 -9.91781 -9.91440 -9.91013 -9.90594 -9.90582 -9.19123 -7.01706 -7.00326 -7.00282 -1.01734 -1.01710 -0.93663 -0.93453 -0.88538 -0.81780 -0.77903 -0.77778 -0.72690 -0.70524 -0.69540 -0.67620 -0.63744 -0.61677 -0.60264 -0.57064 -0.56044 -0.54424 -0.52478 -0.49662 -0.48465 -0.46766 -0.46207 -0.44314 -0.42758 -0.42175 -0.41385 -0.40895 -0.40608 -0.40101 -0.39663 -0.39086 -0.38649 -0.38391 -0.36531 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0.89441 0.89903 0.91020 0.92296 0.93116 0.93860 0.96153 0.97328 0.98257 0.99778 1.01377 1.01872 1.05464 1.05630 1.06239 1.07192 1.10510 1.13231 1.14468 1.16392 1.17255 1.18537 1.21414 1.24063 1.26478 1.27743 1.29962 1.33828 1.41107 1.48041 1.53263 1.62480 1.65168 1.72482 1.74757 5.87480 5.90458 5.92026 8.83718 22.24360 22.31975 22.48924 22.49631 22.53700 22.57246 22.58697 22.59936 22.62311 22.66892 22.66985 22.68570 22.70374 22.77319 22.77495 31.56157 41.46532 41.46732 41.54487 41.55814 217.74223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71229 -18.81116 -18.81037 -18.76768 -18.76756 -14.03069 -10.04201 -10.03909 -9.97975 -9.97792 -9.96871 -9.94435 -9.93577 -9.93184 -9.92712 -9.92364 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97483 1.00987 1.09056 0.92815 1.79948 1.79032 1.79756 0.22740 0.22841 0.22804 0.88331 0.76369 0.85381 0.88488 0.72791 0.87720 1.13236 0.85938 0.95201 0.89617 1.20802 1.04430 1.19126 0.44313 0.27586 0.44208 1.13255 0.85911 0.97723 0.86278 1.04838 1.23331 1.08983 0.24090 0.40260 0.37654 1.13235 0.85939 0.95230 0.89226 1.09176 1.26819 1.08895 0.32939 0.50895 0.31162 1.13250 0.85921 0.96732 0.87686 1.17161 1.05172 1.16010 0.36178 0.39197 0.33820 1.15903 0.83115 0.81124 0.77278 0.94271 1.16662 1.03184 0.09526 0.44234 0.22689 1.17433 0.81393 0.75699 0.33328 0.84041 0.90054 0.83907 -0.01778 -0.14631 0.10390 1.17429 0.81389 0.74957 0.43623 0.91466 0.85614 0.85188 -0.09146 -0.04582 0.19250 1.17442 0.81389 0.76836 0.34217 0.87461 0.77830 0.90256 -0.11135 0.15294 -0.06669 1.17440 0.81403 0.75673 0.38247 0.90210 0.88000 0.79796 -0.11809 -0.17209 0.08351 1.17446 0.81381 0.73933 0.74591 0.92017 0.79329 0.82851 0.10144 0.03474 0.19376 1.17438 0.81390 0.75122 0.60435 0.90758 0.91112 0.79390 0.18272 0.19812 0.21367 1.17437 0.81397 0.75230 0.55570 0.90353 0.90588 0.80911 0.08006 0.17024 0.19603 1.17423 0.81394 0.74467 0.46640 0.91062 0.85548 0.87780 -0.10870 0.24178 -0.04149 1.17431 0.81407 0.75062 0.51461 0.94348 0.80085 0.89353 0.14721 0.25050 0.04182 1.17418 0.81433 0.72306 0.73409 0.86707 0.93804 0.92972 0.14440 0.25015 0.23037 1.17441 0.81398 0.75616 0.57088 0.94593 0.73480 0.92213 0.16485 0.21679 0.00734 1.17445 0.81410 0.75966 0.53381 0.91627 0.73693 0.94054 -0.03224 0.23285 0.14613 1.17462 0.81378 0.80156 0.26304 0.82226 0.86588 0.75421 0.11760 0.15123 0.13885 1.17436 0.81418 0.75013 0.53230 0.91790 0.78390 0.91937 0.06031 0.25010 0.05361 1.17462 0.81380 0.80301 0.24335 0.77943 0.74304 0.91976 0.07221 0.16987 0.14034 0.46226 0.16274 0.51131 0.20187 0.51078 0.22758 0.51567 0.22851 0.50750 0.25831 0.51069 0.25721 0.50708 0.25787 0.51218 0.21473 0.51590 0.25562 0.51524 0.25253 0.47212 0.14306 0.47170 0.14260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.033267 -0.444570 -0.223208 -0.435152 -0.311267 -0.479860 0.401641 0.148109 0.370792 0.498971 -0.345447 -0.550945 -0.361190 0.065277 -0.331004 -0.805416 -0.307265 -0.222497 0.096966 -0.256172 0.140557 0.375001 0.286825 0.261635 0.255826 0.234193 0.232099 0.235046 0.273087 0.228473 0.232234 0.384825 0.385703 0.00000 8.56406945e-01 1.74041908e-01 7.88894163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1768 0.4424 2.0052 2.9924 -103.8255 -127.4637 -122.1872 -0.3805 2.1772 3.7864 13.9999 -9.6382 -4.3617 -0.3805 2.1772 3.7864 -4.7492 116.8947 46.5582 13.6990 4.5947 -14.7007 -53.4003 39.5956 25.9256 -2.2269 -5142.3075 -1480.7540 -1429.2388 66.6253 124.7169 207.3374 -337.1347 64.0627 -406.9345 -1225.7227 -1034.0930 -518.1321 -85.2393 29.4663 44.1879 0 -1393.2939826 4.307E-9 1.282E-5 10.4086195,-7.1657862,-3.2428334,-0.2828881,1.6187112,2.8150911 C01 [X(C15H12Cl1N1O4)] 0.8564069 0.1740419 0.7888942 @ -0.000016453 -0.000020322 -0.000018988 -0.000014701 -0.000005759 -0.000000914 0.000021275 -0.000014915 0.000002147 0.000009850 -0.000001678 -0.000000033 -0.000008136 0.000002849 0.000009145 0.000020879 -0.000024105 0.000012553 -0.000014301 0.000024066 0.000004348 0.000000440 -0.000004226 -0.000004200 -0.000007824 0.000015594 0.000008488 -0.000014199 0.000003465 0.000011031 0.000017579 0.000028664 0.000002466 0.000011036 -0.000017817 -0.000016600 -0.000008036 -0.000028569 -0.000026492 -0.000002482 -0.000000825 -0.000003104 0.000008523 -0.000008827 -0.000008143 0.000023355 -0.000047209 0.000011984 -0.000003613 0.000000762 -0.000001321 -0.000002440 -0.000002064 0.000004507 -0.000012428 0.000033875 0.000011350 -0.000001562 -0.000001259 0.000000522 -0.000005598 0.000007690 -0.000027556 -0.000001973 0.000003689 -0.000002966 -0.000004633 0.000004928 0.000012352 0.000002294 0.000008915 0.000010968 -0.000000008 -0.000001546 0.000000870 -0.000015727 0.000012866 -0.000007728 0.000016486 0.000016890 0.000007404 -0.000003465 0.000022924 -0.000007283 0.000000081 -0.000000046 0.000001161 -0.000000585 -0.000004005 0.000002084 -0.000000368 -0.000001970 0.000002533 0.000009178 -0.000008999 0.000004539 -0.000002446 0.000006964 0.000004876 293.6177999999998 AuxInfo=1/0/N:16,20,18,17,15,12,13,10,14,8,11,9,7,21,19,1,6,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:33ClOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s6;;s1s7;s8s10;s10s11;s9;s9;s10;s14;s15;s2s3s8;s17s18;s4s5s14;s6;s12;s13;s15;s16;s16;s16;s17;s18;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000214175 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6177999999998 0 1 AuxInfo=1/0/N:16,20,18,17,15,12,13,10,14,8,11,9,7,21,19,1,6,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:33ClOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s6;;s1s7;s8s10;s10s11;s9;s9;s10;s14;s15;s2s3s8;s17s18;s4s5s14;s6;s12;s13;s15;s16;s16;s16;s17;s18;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18326.inp" -scrdir="/scratch/" chk=000214175-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 000214175 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000043 0.052045 0.015030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.652513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.7455330019 242 564 242 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6177999999998 AuxInfo=1/0/N:16,20,18,17,15,12,13,10,14,8,11,9,7,21,19,1,6,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:33ClOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s6;;s1s7;s8s10;s10s11;s9;s9;s10;s14;s15;s2s3s8;s17s18;s4s5s14;s6;s12;s13;s15;s16;s16;s16;s17;s18;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510664 0.000000 5.659416 2.315147 0.000000 6.076447 7.648897 5.440315 0.000000 3.980096 6.621084 4.589178 2.310425 0.000000 3.000435 4.395291 2.946286 4.264121 2.664979 0.000000 2.804286 3.743596 3.025218 5.650795 3.889904 1.406001 0.000000 4.118941 2.404789 2.462536 6.559771 5.011449 2.526386 1.437995 0.000000 4.149657 4.502717 2.904757 3.744745 2.955106 1.396511 2.520691 3.230230 0.000000 4.108366 4.126333 4.883326 8.535622 6.630193 4.304471 2.901067 2.480618 5.301161 0.000000 1.824539 4.829037 4.400306 6.469200 4.449802 2.437395 1.427078 2.428977 3.667079 2.445432 0.000000 4.604621 2.720228 3.662444 7.942331 6.263608 3.800584 2.479795 1.422671 4.584811 1.408713 2.780495 0.000000 2.771566 4.999602 5.160940 7.853589 5.809821 3.744939 2.489380 2.830529 4.906714 1.420391 1.400144 2.420995 0.000000 4.931099 5.640162 3.703671 2.408474 2.443806 2.454786 3.796616 4.569087 1.442893 6.662786 4.837329 5.958864 6.163775 0.000000 4.970483 4.073918 3.081335 4.867349 4.371981 2.470235 3.033987 3.283917 1.425781 5.332275 4.196372 4.482732 5.202507 2.460717 0.000000 5.313363 5.038744 6.192229 10.049574 8.111021 5.820643 4.417988 3.875975 6.792172 1.517189 3.836469 2.556857 2.551265 8.169458 6.715056 0.000000 6.216867 6.245084 4.433770 2.757390 3.697522 3.750753 4.994304 5.579206 2.479457 7.761150 6.089077 6.952575 7.366866 1.423904 2.821900 9.236980 0.000000 6.228102 4.892748 3.932975 5.026853 5.152847 3.746489 4.433353 4.586956 2.460255 6.651855 5.581013 5.740650 6.574858 2.827487 1.402161 7.979487 2.431166 0.000000 5.345680 1.412983 1.252783 6.356812 5.214841 3.037219 2.552635 1.489026 3.260167 3.806726 3.808157 2.496279 4.304877 4.399504 3.166813 5.043926 5.192507 4.206615 0.000000 6.784246 5.935624 4.541590 4.158541 4.896177 4.262865 5.263520 5.601067 2.866805 7.771342 6.412212 6.875249 7.556310 2.462134 2.457062 9.168777 1.401919 1.420468 5.125263 0.000000 4.804099 6.529511 4.410570 1.399342 1.271883 2.874828 4.260901 5.231235 2.524732 7.144577 5.078727 6.592425 6.461005 1.468106 3.811475 8.658330 2.504171 4.295017 5.183306 3.797259 0.000000 2.710690 5.265117 3.622097 3.782008 1.809247 1.039282 2.104626 3.345983 2.049415 4.859805 2.712206 4.534157 4.083914 2.555737 3.349141 6.353886 3.969065 4.500350 3.869607 4.763207 2.404615 0.000000 5.697423 2.290793 3.882876 8.677168 7.130191 4.678086 3.453651 2.159293 5.297788 2.171857 3.873130 1.093048 3.419645 6.652864 5.018777 2.774989 7.531947 6.144389 2.657616 7.327969 7.372212 5.460452 0.000000 2.868209 6.066695 6.230406 8.532341 6.408514 4.596926 3.466799 3.925284 5.788298 2.188624 2.159697 3.422764 1.095123 6.977189 6.131605 2.768759 8.203157 7.486151 5.397734 8.437890 7.161692 4.784032 4.340267 0.000000 4.859731 3.519539 3.167177 5.855525 5.061163 2.716098 2.735855 2.704997 2.182297 4.529132 3.798000 3.684575 4.571130 3.455249 1.094009 5.823835 3.915581 2.163487 2.814603 3.443608 4.699808 3.719644 4.173568 5.517571 0.000000 5.483266 5.779680 6.770494 10.443815 8.382704 6.315056 4.939051 4.531601 7.419531 2.179287 4.193185 3.300759 2.858186 8.735256 7.511234 1.105812 9.892646 8.826845 5.701830 9.947091 9.063252 6.702404 3.555679 2.795360 6.694296 0.000000 6.233412 4.690554 6.197871 10.533647 8.702665 6.326878 4.931496 4.086180 7.182977 2.175428 4.620355 2.664973 3.468289 8.578518 6.971900 1.102781 9.566320 8.160692 4.997838 9.397207 9.161878 6.951314 2.423244 3.837196 6.035180 1.784654 0.000000 5.498043 5.742051 6.917226 10.525941 8.612736 6.278261 4.914744 4.516819 7.181993 2.178218 4.199411 3.278654 2.892101 8.577724 6.999549 1.106280 9.592945 8.213205 5.751506 9.448381 9.127456 6.831002 3.534645 2.862253 6.055752 1.779767 1.783938 0.000000 6.933426 7.208439 5.275899 2.351265 3.955777 4.615562 5.931174 6.571929 3.457704 8.755960 6.978441 7.965428 8.299134 2.163776 3.915026 10.247154 1.093369 3.432466 6.144650 2.175409 2.687061 4.649167 8.552929 9.100320 5.008711 10.861052 10.595870 10.620630 0.000000 6.967967 5.024330 4.529085 6.093972 6.229354 4.626117 5.092299 5.038044 3.445615 6.956923 6.192469 6.018622 7.031053 3.923353 2.159121 8.165195 3.425593 1.096003 4.624708 2.184011 5.390672 5.461241 6.286126 7.939393 2.476362 9.094858 8.252443 8.320622 4.343638 0.000000 7.834427 6.722666 5.437723 4.788329 5.844990 5.357004 6.337985 6.607081 3.960919 8.775036 7.483422 7.846113 8.602909 3.454434 3.446941 10.139510 2.172720 2.189481 6.042947 1.094142 4.675551 5.839060 8.230231 9.481607 4.343853 10.952960 10.323057 10.388671 2.518169 2.522229 0.000000 7.285925 0.994861 2.355046 7.704213 6.917830 4.926476 4.489408 3.252846 4.853066 5.098921 5.674529 3.693900 5.938715 5.812648 4.414807 5.989741 6.269532 5.019370 1.960552 5.929356 6.710785 5.755161 3.224896 7.013310 4.038875 6.693550 5.583123 6.714851 7.162183 5.124323 6.620759 0.000000 6.198232 8.273527 6.034332 0.994508 2.344941 4.742574 6.081917 7.063686 4.468348 8.906005 6.764137 8.405697 8.137916 3.249968 5.697212 10.402982 3.745098 5.968543 6.942080 5.147006 1.953476 4.076095 9.180675 8.740531 6.632451 10.702595 10.937100 10.906289 3.315829 7.046620 5.777640 8.351239 0.000000 C15H12ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6177999999998 AuxInfo=1/0/N:16,20,18,17,15,12,13,10,14,8,11,9,7,21,19,1,6,4,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:33ClOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s6;;s1s7;s8s10;s10s11;s9;s9;s10;s14;s15;s2s3s8;s17s18;s4s5s14;s6;s12;s13;s15;s16;s16;s16;s17;s18;s20;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4162564 0.2073749 0.1602716 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= 11935 NPrTT= 61202 LenC2= 10416 LenP2D= 33325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.38D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.87282047236 -1392.78438486974 0.088435602617 -1393.13077307437 -0.346388204622 -1393.15354751888 -0.022774444512 -1393.28070121860 -0.127153699719 -1393.29106172210 -0.010360503499 -1393.29366641876 -0.002604696665 -1393.29390462537 -0.000238206604 -1393.29394713568 -0.000042510317 -1393.29395381786 -0.000006682180 -1393.29398528583 -0.000031467967 -1393.29398516913 0.000000116697 -1393.29398553282 -0.000000363684 -1393.29398573146 -0.000000198649 -1393.29398576259 -0.000000031127 -1393.29398576467 -0.000000002076 -1393.29398576471 -0.000000000047 -1393.29398576473 -0.000000000012 -1393.29398576471 0.000000000012 -1393.29398576 19 1.387603854040e+03 -6.780717653215e+03 2.246074280409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467229. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 9.08D+02 1.78D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.46D+02 3.13D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.05D+00 1.55D-01. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 8.93D-04 2.32D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.14D-07 3.24D-05. 20 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.33D-11 5.99D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.64D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.731 -2.564 209.166 -3.778 -15.365 121.446 596.291 1.777 435.670 -22.622 -49.758 220.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2911.700S 2017-11-25T14:54:55.000+01:00 -100.71227 -18.81115 -18.81037 -18.76768 -18.76757 -14.03067 -10.04201 -10.03909 -9.97975 -9.97792 -9.96871 -9.94436 -9.93577 -9.93184 -9.92712 -9.92364 -9.91781 -9.91440 -9.91013 -9.90593 -9.90582 -9.19121 -7.01704 -7.00325 -7.00281 -1.01734 -1.01710 -0.93664 -0.93453 -0.88537 -0.81780 -0.77904 -0.77778 -0.72690 -0.70524 -0.69539 -0.67620 -0.63744 -0.61677 -0.60264 -0.57064 -0.56043 -0.54424 -0.52478 -0.49662 -0.48465 -0.46766 -0.46207 -0.44314 -0.42758 -0.42175 -0.41385 -0.40895 -0.40608 -0.40101 -0.39663 -0.39086 -0.38649 -0.38391 -0.36531 -0.35581 -0.35374 -0.34639 -0.33740 -0.33440 -0.33132 -0.32837 -0.31413 -0.29781 -0.28852 -0.27769 -0.27666 -0.27490 -0.24561 -0.23893 -0.23621 -0.23422 -0.22940 -0.18451 -0.09967 -0.08567 -0.05483 -0.02591 -0.02390 -0.01261 0.00324 0.03958 0.04063 0.07929 0.08550 0.09584 0.09925 0.11212 0.12222 0.12728 0.13439 0.13537 0.14343 0.14895 0.15926 0.16030 0.16410 0.16832 0.18523 0.18784 0.19244 0.20549 0.20902 0.21538 0.22813 0.23480 0.24438 0.25553 0.25958 0.26326 0.26698 0.27044 0.27571 0.27785 0.29456 0.29991 0.30473 0.31365 0.32407 0.33509 0.34451 0.34756 0.35117 0.35845 0.36378 0.36698 0.37360 0.38210 0.38522 0.38825 0.39030 0.39446 0.40433 0.40604 0.40893 0.41414 0.42488 0.43201 0.43643 0.44525 0.45250 0.46583 0.47343 0.48212 0.49316 0.50226 0.52271 0.53462 0.54397 0.54824 0.56392 0.58324 0.59310 0.60157 0.60969 0.61288 0.62068 0.62371 0.62937 0.63078 0.66330 0.66953 0.68199 0.68924 0.70275 0.71696 0.72273 0.73267 0.73717 0.76976 0.78104 0.80137 0.80939 0.83196 0.84156 0.84578 0.87069 0.89442 0.89902 0.91020 0.92296 0.93115 0.93861 0.96153 0.97328 0.98257 0.99777 1.01376 1.01871 1.05466 1.05632 1.06240 1.07192 1.10508 1.13225 1.14467 1.16392 1.17255 1.18534 1.21413 1.24064 1.26480 1.27741 1.29965 1.33830 1.41107 1.48041 1.53264 1.62480 1.65170 1.72482 1.74760 5.87484 5.90460 5.92031 8.83722 22.24360 22.31974 22.48924 22.49631 22.53700 22.57246 22.58697 22.59936 22.62311 22.66892 22.66985 22.68570 22.70374 22.77319 22.77495 31.56159 41.46532 41.46732 41.54488 41.55813 217.74224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.033231 -0.444593 -0.223196 -0.435149 -0.311256 -0.479853 0.401873 0.148001 0.370824 0.499054 -0.345528 -0.550970 -0.361228 0.065297 -0.330970 -0.805379 -0.307219 -0.222568 0.096944 -0.256166 0.140488 0.374935 0.286843 0.261634 0.255842 0.234163 0.232078 0.235036 0.273057 0.228493 0.232228 0.384814 0.385701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O N C C C C C C C C C C C C C C C -0.033231 -0.059780 -0.223196 -0.049448 -0.311256 -0.104918 0.401873 0.148001 0.370824 0.499054 -0.345528 -0.264127 -0.099594 0.065297 -0.075128 -0.104101 -0.034162 0.005925 0.096944 -0.023938 0.140488 0.00000 -8.51669419e-01 -6.97755303e-01 4.17035272e-01 3.11731317e+02 -2.56401161e+00 2.09165582e+02 -3.77824720e+00 -1.53648603e+01 1.21445580e+02 -5.3411 -3.7286 -1.2255 -0.0021 -0.0021 0.0014 27.0647 31.0823 41.9430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0371 31.0802 41.9271 51.3194 56.5239 91.6700 102.1313 136.0215 142.5151 168.5106 186.8532 195.4555 205.9459 230.3451 280.3901 299.4013 333.4872 357.9703 392.1366 397.1207 413.9502 421.0853 467.8730 483.5265 513.4143 524.2420 544.4259 571.9852 575.9588 587.6752 601.9718 618.3513 632.7902 682.1066 691.5593 717.6305 737.4810 755.3550 762.4598 780.5818 794.3635 812.0513 873.0700 876.1263 880.0197 929.2283 933.3529 970.8840 991.5015 1003.0615 1009.9292 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