Gaussian 09 GINC-KIMIK2065 CBGUSER 000292872 EM64L-G09RevD.01 24-Apr-2018 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 261.61899999999986 0 1 AuxInfo=1/0/N:15,17,16,12,10,19,14,13,6,18,5,9,8,7,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:29ClOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s8;s5;s2s3s9;s6;s8;s9;s6;s10;s12s16;s1s13;s14s18;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5495.inp" -scrdir="/scratch/" chk=000292872.chk nprocshared=4 mem=3GB #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 000292872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 10 12 12 13 13 14 14 15 15 15 16 16 17 18 19 18 7 11 11 7 8 6 7 10 12 15 9 13 11 14 16 20 17 21 18 22 19 23 24 25 26 17 27 28 19 29 1.7227 1.3891 1.4354 1.1984 1.3119 1.4078 1.4136 1.468 1.4139 1.4094 1.4874 1.4179 1.4134 1.4564 1.4116 1.3892 1.096 1.3915 1.0896 1.3856 1.0923 1.3863 1.0948 1.1058 1.1024 1.0963 1.4028 1.0886 1.0909 1.4091 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 7 5 5 12 2 2 4 4 4 9 8 8 11 5 5 16 2 2 3 6 6 17 8 8 18 9 9 19 6 6 6 24 24 25 10 10 17 12 12 16 1 1 13 14 14 18 2 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 8 7 10 10 12 15 15 4 5 5 9 13 13 11 14 14 16 20 20 3 9 9 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 17 27 27 16 28 28 13 19 19 18 29 29 122.0793 120.0106 122.8478 119.7069 117.4453 118.6464 122.4156 118.938 122.4704 110.5499 126.9743 120.9314 119.04 120.0285 119.4316 120.0103 120.5581 120.7409 119.1323 120.1265 112.9094 115.0731 132.0175 121.0532 119.2628 119.6839 118.0888 119.7387 122.1724 120.1125 119.0611 120.8263 111.0092 111.9033 113.4445 105.2406 107.4024 107.3897 119.6212 120.2473 120.1314 120.23 120.0139 119.7561 118.8957 118.2413 122.863 118.8969 120.9702 120.1329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 8 8 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 15 15 5 5 5 12 12 12 4 4 13 13 4 4 9 9 8 8 14 14 8 8 11 11 5 5 20 20 6 6 21 21 8 8 22 22 9 9 23 23 10 10 27 27 1 1 13 13 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 7 7 11 11 7 7 8 8 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 4 5 3 9 2 5 9 13 12 15 12 15 2 4 2 4 16 20 16 20 17 21 17 21 24 25 26 24 25 26 11 14 11 14 18 22 18 22 2 3 2 3 19 23 19 23 17 27 17 27 16 28 16 28 1 19 1 19 18 29 18 29 12 28 12 28 14 29 14 29 0.2326 -178.9769 179.3376 -0.6358 0.2879 179.3613 -0.3589 179.7168 -179.6355 0.466 0.3761 -179.5225 -161.4804 19.3545 18.5084 -160.6568 -0.4158 179.3702 179.5951 -0.6189 -0.0987 179.8685 179.8034 -0.2294 -63.4287 53.8239 175.5235 116.6731 -126.0744 -4.3747 -0.0809 -179.9914 179.8427 -0.0678 179.9822 0.0836 0.0571 -179.8415 0.5457 -179.4212 -179.5442 0.4888 0.0209 -179.9871 -179.8886 0.1034 0.1674 -179.9079 -179.6164 0.3082 -0.1491 179.9081 179.8838 -0.059 179.9812 -0.0007 -0.1228 179.8952 0.0346 -179.9992 -179.9573 0.0089 0.1153 -179.9417 -179.8094 0.1335 179.9723 0.0058 -0.0456 179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8339 LenP2D= 27348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.18D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00644 0.01390 0.01527 0.01708 0.01720 0.01741 0.01850 0.01883 0.02029 0.02041 0.02041 0.02058 0.02079 0.02103 0.02120 0.02120 0.02133 0.02142 0.02168 0.02189 0.02258 0.03462 0.04864 0.06995 0.07324 0.15655 0.15929 0.15983 0.16000 0.16000 0.16002 0.16006 0.16014 0.16027 0.16175 0.20071 0.21995 0.22270 0.22503 0.23758 0.24401 0.24586 0.24952 0.25000 0.25002 0.25124 0.27416 0.27756 0.29138 0.32514 0.33174 0.33582 0.33857 0.34179 0.34263 0.34446 0.34574 0.34722 0.34818 0.34851 0.34987 0.36241 0.37095 0.38407 0.39377 0.41051 0.41405 0.42500 0.43038 0.43935 0.44428 0.45245 0.45729 0.46061 0.46786 0.47304 0.47747 0.50258 0.61912 1.02814 RFO step: Lambda=-1.87041976D-06. 1 2 3 0.00232981 0.00000200 0.00000000 0.00000150 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.43146 2.69971 2.73880 2.34715 2.48931 2.65450 2.71993 2.78874 2.69893 2.68126 2.86457 2.70841 2.68458 2.77733 2.67976 2.65463 2.06423 2.66628 2.07121 2.64712 2.06405 2.65460 2.06815 2.08579 2.08564 2.08575 2.67100 2.06885 2.07060 2.67955 2.06565 2.12882 2.07958 2.14065 2.08804 2.05449 2.05145 2.17290 2.05883 2.14151 1.95384 2.18784 2.13542 2.06563 2.08213 2.08578 2.09995 2.09746 2.11782 2.06798 2.09739 2.05178 1.99525 2.23616 2.13636 2.06327 2.08355 2.07498 2.07716 2.13105 2.10067 2.07358 2.10893 1.94798 1.94871 1.92191 1.83749 1.90238 1.90295 2.08408 2.09461 2.10450 2.08862 2.09329 2.10127 2.07522 2.06802 2.13994 2.06870 2.11459 2.09989 -0.00042 3.14068 3.14147 -0.00036 0.00056 -3.14047 0.00011 3.14093 -3.14067 -0.00099 0.00053 3.14021 3.13481 -0.00729 -0.00639 3.13469 -0.00038 3.14129 3.14084 -0.00068 -0.00049 3.14044 -3.14029 0.00063 -1.02271 1.02862 -3.13803 2.11696 -2.11489 0.00164 -0.00090 3.14067 3.14147 -0.00014 -3.14042 0.00098 0.00043 -3.14136 0.00097 -3.14089 -3.14061 0.00071 -0.00040 3.14159 3.14117 -0.00002 0.00015 -3.14151 -3.14152 0.00001 0.00027 3.14156 -3.14065 0.00064 3.14126 -0.00018 -0.00014 -3.14158 0.00064 -3.14081 -3.14136 0.00037 -0.00008 -3.14138 3.14157 0.00028 3.14139 -0.00034 -0.00035 3.14110 0.00036 -0.00019 0.00028 0.00004 0.00019 -0.00002 -0.00019 0.00003 0.00001 -0.00005 0.00006 0.00000 0.00004 -0.00020 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00015 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00006 -0.00001 -0.00001 -0.00011 -0.00002 -0.00008 -0.00001 -0.00037 0.00000 0.00037 0.00004 -0.00016 0.00012 0.00000 0.00032 -0.00032 0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00021 0.00008 0.00013 0.00000 0.00003 -0.00003 -0.00007 0.00002 0.00005 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00001 0.00006 0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00009 -0.00007 0.00017 -0.00009 0.00002 0.00006 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00021 0.00061 0.00014 0.00012 0.00001 -0.00011 -0.00010 -0.00010 0.00000 0.00024 0.00008 -0.00004 -0.00010 -0.00002 0.00008 0.00004 0.00008 0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00012 0.00006 0.00000 0.00002 0.00002 0.00000 0.00007 0.00002 -0.00033 -0.00037 -0.00038 0.00026 0.00013 -0.00015 -0.00019 0.00034 0.00050 0.00012 -0.00063 0.00015 -0.00007 -0.00008 0.00006 0.00001 -0.00007 -0.00013 0.00000 0.00013 -0.00008 -0.00002 0.00010 0.00003 -0.00005 0.00001 0.00014 -0.00015 0.00001 0.00000 0.00006 -0.00006 -0.00001 -0.00007 -0.00018 0.00014 0.00026 -0.00012 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00005 0.00008 -0.00013 0.00006 -0.00005 -0.00001 0.00025 0.00142 0.00001 -0.00068 0.00035 -0.00098 -0.00047 -0.00016 -0.00042 0.00014 -0.00001 0.00055 0.00514 0.00634 0.00473 0.00593 -0.00026 -0.00047 0.00013 -0.00007 0.00032 0.00037 -0.00020 -0.00016 -0.00258 -0.00245 -0.00278 -0.00202 -0.00189 -0.00222 -0.00001 0.00008 -0.00032 -0.00023 -0.00014 -0.00014 0.00016 0.00016 0.00056 -0.00023 0.00047 -0.00032 0.00015 0.00006 0.00025 0.00015 0.00023 0.00026 0.00043 0.00047 -0.00036 -0.00018 -0.00041 -0.00022 -0.00010 -0.00002 -0.00010 -0.00001 -0.00001 -0.00011 0.00009 -0.00002 0.00008 -0.00011 0.00004 -0.00015 0.00002 0.00012 -0.00006 0.00004 0.00093 -0.00025 0.00047 0.00008 0.00032 0.00001 -0.00009 0.00027 0.00009 -0.00010 0.00007 -0.00004 0.00011 -0.00043 0.00004 0.00000 -0.00011 -0.00005 0.00001 -0.00020 -0.00003 0.00001 -0.00002 -0.00012 0.00007 -0.00006 -0.00012 -0.00002 -0.00002 -0.00022 -0.00004 -0.00009 0.00016 -0.00059 -0.00024 0.00083 0.00013 0.00001 -0.00014 -0.00023 0.00081 -0.00057 0.00005 0.00005 -0.00010 -0.00016 0.00010 0.00006 0.00015 0.00000 -0.00015 -0.00070 0.00027 0.00044 0.00006 0.00013 -0.00019 -0.00021 0.00004 0.00017 0.00005 -0.00002 -0.00003 -0.00011 -0.00049 -0.00023 0.00027 0.00051 0.00010 -0.00002 -0.00009 0.00011 -0.00007 -0.00015 0.00022 -0.00027 -0.00022 0.00050 -0.00033 0.00009 0.00025 -0.00011 -0.00082 -0.00037 0.00030 -0.00010 0.00070 0.00011 -0.00020 -0.00025 -0.00079 -0.00057 -0.00112 -0.00556 -0.00629 -0.00524 -0.00597 0.00066 0.00066 0.00034 0.00034 0.00002 -0.00016 0.00052 0.00034 0.00522 0.00517 0.00480 0.00468 0.00462 0.00426 0.00010 0.00000 0.00041 0.00031 0.00010 0.00010 -0.00020 -0.00020 -0.00029 0.00047 -0.00019 0.00057 -0.00021 -0.00008 -0.00031 -0.00018 -0.00015 -0.00008 -0.00016 -0.00008 0.00048 0.00020 0.00066 0.00038 0.00009 -0.00001 0.00009 -0.00001 0.00000 0.00010 -0.00013 -0.00004 -0.00041 -0.00013 -0.00049 -0.00020 0.00001 -0.00009 0.00012 0.00002 0.00101 -0.00047 0.00108 0.00022 0.00044 0.00001 -0.00020 0.00017 -0.00001 -0.00010 0.00031 0.00004 0.00007 -0.00053 0.00002 0.00008 -0.00007 0.00004 0.00005 -0.00022 0.00002 -0.00002 -0.00001 -0.00023 0.00013 -0.00006 -0.00009 -0.00001 -0.00002 -0.00015 -0.00002 -0.00042 -0.00021 -0.00097 0.00002 0.00096 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2.34736 2.48974 2.65452 2.71974 2.78891 2.69892 2.68116 2.86488 2.70846 2.68465 2.77680 2.67979 2.65471 2.06417 2.66632 2.07126 2.64690 2.06407 2.65458 2.06814 2.08556 2.08576 2.08569 2.67091 2.06884 2.07058 2.67940 2.06563 2.12841 2.07937 2.13968 2.08806 2.05545 2.05143 2.17272 2.05904 2.14178 1.95477 2.18664 2.13563 2.06561 2.08195 2.08568 2.10006 2.09745 2.11783 2.06798 2.09737 2.05099 1.99550 2.23669 2.13645 2.06336 2.08338 2.07490 2.07705 2.13123 2.10072 2.07362 2.10884 1.94786 1.94814 1.92150 1.83790 1.90315 1.90293 2.08404 2.09452 2.10462 2.08856 2.09313 2.10149 2.07499 2.06788 2.14031 2.06843 2.11463 2.10013 -0.00029 3.14127 3.14111 -0.00074 0.00080 -3.14075 -0.00025 3.14057 -3.14134 -0.00164 -0.00005 3.13964 3.13438 -0.00724 -0.00691 3.13465 0.00002 3.14148 3.14132 -0.00041 -0.00015 3.14064 -3.13997 0.00082 -1.02007 1.03134 -3.13601 2.11962 -2.11216 0.00368 -0.00082 3.14075 3.14156 -0.00006 -3.14045 0.00094 0.00039 -3.14140 0.00124 -3.14065 -3.14033 0.00096 -0.00046 3.14157 3.14111 -0.00005 0.00022 -3.14132 -3.14124 0.00041 0.00039 3.14159 -3.14040 0.00080 3.14125 -0.00022 -0.00014 3.14158 0.00063 -3.14083 -3.14141 0.00032 -0.00041 3.14158 3.14112 -0.00007 3.14143 -0.00030 -0.00030 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000085 0.009038 0.002330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.775801e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 10 12 12 13 13 14 14 15 15 15 16 16 17 18 19 18 7 11 11 7 8 6 7 10 12 15 9 13 11 14 16 20 17 21 18 22 19 23 24 25 26 17 27 28 19 29 1.8159 1.4286 1.4493 1.2421 1.3173 1.4047 1.4393 1.4757 1.4282 1.4189 1.5159 1.4332 1.4206 1.4697 1.4181 1.4048 1.0923 1.4109 1.096 1.4008 1.0922 1.4048 1.0944 1.1038 1.1037 1.1037 1.4134 1.0948 1.0957 1.418 1.0931 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 7 7 6 6 7 5 5 12 2 2 4 4 4 9 8 8 11 5 5 16 2 2 3 6 6 17 8 8 18 9 9 19 6 6 6 24 24 25 10 10 17 12 12 16 1 1 13 14 14 18 2 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 8 7 10 10 12 15 15 4 5 5 9 13 13 11 14 14 16 20 20 3 9 9 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 17 27 27 16 28 28 13 19 19 18 29 29 121.9727 119.151 122.6505 119.6361 117.7134 117.5394 124.498 117.9625 122.6996 111.9466 125.3539 122.3507 118.3521 119.2972 119.5064 120.318 120.1756 121.3419 118.4864 120.1717 117.5581 114.3197 128.1222 122.4042 118.2169 119.3789 118.8875 119.0125 122.0999 120.3597 118.8076 120.8327 111.611 111.6527 110.1174 105.2804 108.9981 109.0311 119.4091 120.0122 120.5787 119.6693 119.9369 120.3938 118.9012 118.489 122.6097 118.5278 121.1573 120.3149 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 11 7 7 8 8 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 15 15 5 5 5 12 12 12 4 4 13 13 4 4 9 9 8 8 14 14 8 8 11 11 5 5 20 20 6 6 21 21 8 8 22 22 9 9 23 23 10 10 27 27 1 1 13 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 7 7 11 11 7 7 8 8 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 4 5 3 9 2 5 9 13 12 15 12 15 2 4 2 4 16 20 16 20 17 21 17 21 24 25 26 24 25 26 11 14 11 14 18 22 18 22 2 3 2 3 19 23 19 23 17 27 17 27 16 28 16 28 1 19 1 19 18 29 18 29 12 28 12 28 14 29 14 -0.0243 179.9475 179.993 -0.0207 0.0321 -179.9359 0.0062 179.9621 -179.947 -0.0567 0.0304 179.9207 179.6115 -0.4176 -0.3663 179.6047 -0.0215 179.9825 179.9569 -0.039 -0.0279 179.9339 -179.9255 0.0363 -58.5971 58.9358 -179.7958 121.2927 -121.1743 0.094 -0.0518 179.9473 179.9927 -0.0082 -179.9328 0.0561 0.0245 -179.9866 0.0555 -179.9599 -179.9436 0.0409 -0.0232 179.9996 179.976 -0.0012 0.0083 -179.9951 -179.9958 0.0008 0.0153 179.9981 -179.9461 0.0367 179.9807 -0.0106 -0.0078 180.001 0.0368 -179.9554 -179.9864 0.0213 -0.0049 180.0125 179.9986 0.0159 179.9884 -0.0193 -0.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:15,17,16,12,10,19,14,13,6,18,5,9,8,7,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:29ClOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s8;s5;s2s3s9;s6;s8;s9;s6;s10;s12s16;s1s13;s14s18;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.684824 0.000000 6.818543 2.199031 0.000000 5.112196 2.368051 4.039645 0.000000 7.600793 2.348723 4.536467 2.488606 0.000000 7.947013 3.666537 5.860132 3.050259 1.413638 0.000000 6.300593 1.389122 3.488552 1.311943 1.468046 2.530778 0.000000 3.988212 2.762263 3.640122 1.407832 3.758403 4.446636 2.356008 0.000000 4.497987 2.439968 2.427702 2.458602 4.251136 5.246188 2.794016 1.417944 0.000000 8.737210 2.639892 4.546376 3.689940 1.413867 2.445067 2.463229 4.791031 4.956371 0.000000 5.954384 1.435418 1.198367 2.857895 3.718042 4.956824 2.471447 2.482188 1.456420 4.050801 0.000000 9.328888 4.752865 6.915454 4.443498 2.427976 1.409396 3.798483 5.840203 6.574903 2.789993 6.132954 0.000000 2.682233 4.175165 4.864639 2.431396 4.919668 5.343876 3.631614 1.413445 2.452407 6.068534 3.779140 6.741337 0.000000 3.979463 3.751042 2.993958 3.743472 5.662706 6.634210 4.204668 2.450583 1.411596 6.326622 2.490828 7.977239 2.831294 0.000000 7.134306 4.335883 6.435502 2.880376 2.542664 1.487431 3.007366 4.179941 5.274317 3.827059 5.378514 2.495510 4.723270 6.553737 0.000000 9.992669 4.017660 5.846587 4.895574 2.436599 2.824747 3.752011 6.095519 6.338363 1.389235 5.425765 2.422689 7.314352 7.714044 4.311563 0.000000 10.254674 4.895393 6.913919 5.196903 2.805286 2.438406 4.271810 6.535838 7.036651 2.413330 6.329613 1.391469 7.601238 8.445541 3.784651 1.402771 0.000000 1.722705 5.002769 5.117939 3.684635 6.137027 6.675325 4.755979 2.400392 2.775418 7.184173 4.231763 8.078928 1.385581 2.407320 6.091124 8.488986 8.880848 0.000000 2.692690 4.863316 4.373770 4.224239 6.475748 7.254120 5.014660 2.816423 2.424422 7.322385 3.758627 8.646269 2.454446 1.386263 6.905852 8.690763 9.279041 1.409104 0.000000 8.734112 2.247872 3.769290 3.926457 2.170008 3.433162 2.646718 4.771237 4.628534 1.095978 3.504750 3.885935 6.133510 5.909643 4.708976 2.158595 3.410039 7.099976 7.033597 0.000000 9.776242 5.740456 7.918340 5.140679 3.415273 2.162171 4.686315 6.539885 7.404081 3.879578 7.083332 1.089608 7.289685 8.785058 2.684794 3.408095 2.150600 8.657241 9.346443 4.975526 0.000000 2.859815 4.792706 5.795519 2.653718 5.039406 5.178708 3.962124 2.173128 3.440411 6.309056 4.653315 6.529649 1.092256 3.923536 4.311084 7.441625 7.532997 2.173602 3.450652 6.547707 6.933491 0.000000 4.854813 4.115761 2.735143 4.621471 6.263444 7.355556 4.856656 3.436474 2.166196 6.734189 2.700236 8.645147 3.925953 1.094762 7.422032 8.115999 8.977606 3.410659 2.162315 6.162369 9.514889 5.018165 0.000000 6.452651 4.423531 6.443290 2.559466 2.892440 2.148205 3.034525 3.769582 5.004676 4.212820 5.315756 3.211513 4.124246 6.215739 1.105848 4.831549 4.423524 5.507557 6.432436 4.989363 3.419119 3.593266 7.153744 0.000000 6.614365 4.150618 6.090972 2.652627 2.843591 2.156616 2.926871 3.765681 4.828236 4.182405 5.029320 3.273019 4.265717 6.034209 1.102361 4.842622 4.472964 5.566625 6.351294 4.935045 3.513220 3.926733 6.901424 1.754710 0.000000 7.856835 5.399268 7.508095 3.947313 3.466869 2.170726 4.091212 5.201589 6.339112 4.614855 6.463316 2.616881 5.603547 7.589044 1.096350 4.832203 4.006682 6.963175 7.864806 5.585241 2.338977 5.052837 8.477170 1.774849 1.771889 0.000000 10.876795 4.633111 6.198343 5.822305 3.424027 3.913361 4.616622 6.938717 7.024849 2.153766 5.967365 3.408402 8.210174 8.353722 5.400073 1.088620 2.164718 9.325564 9.416358 2.487710 4.305131 8.406767 8.643810 5.901549 5.912451 5.897883 0.000000 11.306016 5.949260 7.915045 6.272894 3.896191 3.424767 5.362563 7.621250 8.123639 3.400629 7.384024 2.155195 8.664851 9.531381 4.650302 2.162600 1.090907 9.956824 10.369392 4.309702 2.476743 8.554429 10.046871 5.307042 5.375207 4.676209 2.490674 0.000000 2.830578 5.851579 5.085555 5.314294 7.551704 8.343214 6.086997 3.906548 3.420583 8.359647 4.648157 9.735398 3.431329 2.160162 7.974079 9.736157 10.355994 2.171891 1.090374 8.015624 10.433410 4.339072 2.508363 7.487436 7.393663 8.915524 10.431481 11.446595 0.000000 0.7367981 0.1797892 0.1458477 -10.02361 -9.98893 -9.98017 -9.94934 -9.94299 -9.93944 -9.93721 -9.93014 -9.92968 -9.91601 -9.91352 -9.91028 -9.91008 -9.88639 -9.20783 -7.03314 -7.01990 -7.01893 -1.05173 -0.98666 -0.88110 -0.85116 -0.80654 -0.79305 -0.73331 -0.71830 -0.71223 -0.69732 -0.64321 -0.61897 -0.61381 -0.58229 -0.56400 -0.53932 -0.53075 -0.49844 -0.47789 -0.46376 -0.44718 -0.44368 -0.42941 -0.42092 -0.41748 -0.40105 -0.39039 -0.38582 -0.38462 -0.38200 -0.37434 -0.36121 -0.35984 -0.34557 -0.33830 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3.457413 3.618395 7.135647 0.000000 6.495860 4.475813 6.537346 2.612718 2.949899 2.179578 3.086359 3.779632 5.014132 4.287108 5.350917 3.263970 4.130546 6.210234 1.103671 4.921581 4.507664 5.505475 6.428496 5.054466 3.456145 3.609747 7.141299 1.754550 0.000000 7.860507 5.566944 7.784029 3.960352 3.505399 2.160322 4.171781 5.232837 6.446669 4.637302 6.635812 2.569950 5.581786 7.695565 1.103732 4.834404 3.980860 6.973074 7.935135 5.612276 2.253088 4.958071 8.609714 1.797126 1.797428 0.000000 11.051267 4.672560 6.378029 5.879362 3.458858 3.965861 4.655703 6.991806 7.097573 2.170351 6.037107 3.438710 8.276145 8.442014 5.479373 1.094786 2.184205 9.419520 9.522248 2.501373 4.341893 8.458524 8.732888 5.996682 5.998621 5.904150 0.000000 11.401983 6.043054 8.149176 6.303333 3.937370 3.464043 5.411446 7.651340 8.198598 3.430285 7.492319 2.175856 8.684743 9.614832 4.691379 2.183004 1.095714 10.004314 10.447524 4.339201 2.495449 8.543939 10.144297 5.388121 5.388263 4.629823 2.524743 0.000000 2.909905 5.890612 5.058649 5.348703 7.593654 8.364914 6.124147 3.944564 3.446965 8.446232 4.681819 9.768400 3.454446 2.181083 8.005171 9.835145 10.434819 2.184068 1.093095 8.121507 10.450686 4.363093 2.531239 7.477163 7.477878 8.989548 10.544407 11.530085 0.000000 0.6968207 0.1782416 0.1420600 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9591 NPrTT= 49256 LenC2= 8307 LenP2D= 27155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.41639252557 -1241.30528924444 0.111103281137 -1241.60370457590 -0.298415331462 -1241.60185948815 0.001845087752 -1241.71959047404 -0.117730985891 -1241.76444067651 -0.044850202475 -1241.76507763053 -0.000636954018 -1241.76527668372 -0.000199053188 -1241.76530681956 -0.000030135839 -1241.76530822052 -0.000001400967 -1241.76543189971 -0.000123679186 -1241.76543169245 0.000000207258 -1241.76543210799 -0.000000415540 -1241.76543219634 -0.000000088347 -1241.76543222410 -0.000000027761 -1241.76543222674 -0.000000002636 -1241.76543222682 -0.000000000084 -1241.76543222689 -0.000000000068 -1241.76543222684 0.000000000045 -1241.76543223 19 1.237650912263e+03 -5.715924003074e+03 1.835747680143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97403959e-01 -6.34977094e-01 5.32372427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 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 0.030441076 -0.024567697 0.021149025 -0.006184949 0.000770797 -0.000659088 0.024449664 0.056583251 -0.044393069 0.002155503 -0.010391521 0.008854996 0.005571627 -0.000148962 -0.002102477 -0.004466719 -0.005365264 0.005562315 -0.000951033 -0.004187489 0.003484270 -0.015472259 -0.003178997 0.002104781 0.004976262 0.003410571 -0.002437399 0.006768506 0.007780608 -0.009423651 -0.012941755 -0.036243437 0.027800447 0.002381087 -0.003308442 0.005566390 -0.011671787 -0.001293063 0.000214734 -0.003042397 0.010629094 -0.008549650 0.012610448 -0.009659392 0.010962332 -0.007437393 0.002896651 -0.005724855 -0.013466229 0.001311609 -0.004505333 -0.011427984 0.013527689 -0.011270786 0.008111502 0.001119527 -0.000499734 -0.000907759 -0.001328250 0.001988284 -0.000843225 -0.001964400 0.003408791 -0.000734823 0.000355857 -0.000307957 -0.000291525 0.000061095 -0.000068042 0.000465124 0.001573673 0.000682690 0.002076199 0.000653209 0.000128759 -0.006800419 -0.000384484 0.001152168 -0.001942427 0.001775887 -0.003325396 -0.003517859 -0.000386046 0.000105408 0.002093544 -0.000042075 0.000102046 0.056583251 0.012007857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.77896071050 -1241.77912537858 -0.000164668081 -1241.77912479124 0.000000587343 -1241.77920941694 -0.000084625703 -1241.77920679676 0.000002620188 -1241.77920986053 -0.000003063778 -1241.77920985649 0.000000004040 -1241.77920989077 -0.000000034276 -1241.77920989199 -0.000000001223 -1241.77920989223 -0.000000000241 -1241.77920989225 -0.000000000016 -1241.77920989223 0.000000000017 -1241.77920989 12 1.236709896944e+03 -5.679475375690e+03 1.818083199014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723068 -18.835466 -18.777293 -14.025522 -10.051774 -10.030331 -9.996231 -9.984213 -9.954223 -9.946739 -9.945144 -9.942088 -9.939669 -9.938492 -9.923444 -9.919253 -9.917404 -9.916609 -9.892990 -9.202087 -7.027913 -7.014228 -7.013562 -1.032662 -0.968733 -0.884080 -0.832376 -0.799651 -0.784919 -0.731295 -0.716268 -0.710424 -0.695751 -0.641119 -0.618303 -0.614787 -0.580082 -0.563583 -0.540075 -0.527392 -0.499416 -0.476574 -0.459456 -0.440407 -0.438506 -0.430456 -0.421062 -0.417166 -0.401685 -0.388449 -0.382885 -0.381270 -0.377229 -0.373631 -0.358410 -0.358348 -0.348717 -0.339455 -0.329111 -0.319837 -0.319405 -0.310493 -0.287685 -0.287505 -0.258435 -0.250764 -0.249158 -0.241759 -0.233838 -0.224555 -0.114575 -0.103504 -0.054178 -0.047064 -0.032277 -0.024906 0.001256 0.043895 0.085993 0.087480 0.097148 0.099271 0.105022 0.119748 0.124713 0.127573 0.130593 0.132527 0.143989 0.152882 0.162234 0.170913 0.174304 0.175325 0.186550 0.195366 0.210135 0.218129 0.228946 0.240786 0.246884 0.253592 0.256181 0.262676 0.264905 0.273126 0.275812 0.281828 0.292135 0.299439 0.301291 0.317353 0.322270 0.332234 0.338274 0.344989 0.346255 0.349518 0.355088 0.362980 0.367270 0.368159 0.369752 0.377529 0.391070 0.394074 0.397072 0.401062 0.406606 0.407847 0.408846 0.413550 0.420526 0.432210 0.449381 0.464805 0.483778 0.501714 0.507873 0.510097 0.525962 0.537724 0.544542 0.553713 0.587613 0.596544 0.604865 0.608955 0.620206 0.620638 0.635109 0.654881 0.657711 0.676642 0.685980 0.711567 0.733499 0.742079 0.744227 0.769371 0.799799 0.832835 0.835069 0.839786 0.862855 0.881420 0.902780 0.922182 0.933855 0.940313 0.963551 0.974656 0.984638 0.994379 1.005708 1.017466 1.050315 1.090216 1.098443 1.098921 1.124703 1.137714 1.148760 1.171434 1.179172 1.221688 1.248596 1.295764 1.327733 1.382057 1.408888 1.467612 1.520776 1.676653 1.733223 5.855567 5.889773 5.890369 8.798513 22.235296 22.331994 22.453962 22.495180 22.525989 22.551477 22.564067 22.592858 22.636654 22.647589 22.666442 22.683049 22.688720 22.746431 22.770396 31.555859 41.502762 41.536194 217.702099 137.016854 29.114495 29.116638 22.043863 15.956089 15.955465 15.956340 15.954297 15.952222 15.954313 15.954676 15.953055 15.953718 15.955692 15.955693 15.954013 15.955400 15.954557 15.955269 21.398092 20.478941 20.497442 20.497847 2.452749 2.672114 2.109439 1.964765 1.670150 2.081125 1.723919 1.931042 1.565137 1.744591 1.675327 1.653457 1.898183 1.645017 1.563231 1.497965 1.524007 1.648599 1.420335 1.430743 1.677965 1.351878 1.427030 1.341848 1.324664 1.719761 2.054661 1.034722 1.710177 1.282024 1.399446 1.370905 1.669220 1.245717 2.005996 1.356884 1.462982 1.423808 1.517416 1.801793 2.404714 1.515087 2.431905 1.787285 2.083340 1.191616 1.405238 1.722167 1.740684 1.593435 1.420715 2.702868 1.881448 1.879373 2.892468 1.236106 1.863393 1.291682 1.918426 1.325075 1.629985 1.313601 1.346231 1.719534 1.226764 1.256806 1.513014 1.422928 1.626874 1.813141 0.955790 1.356544 1.900814 1.150709 1.177056 1.331513 1.446009 1.399038 1.294458 1.381285 1.756557 1.373447 1.438276 1.617929 1.306440 1.678413 1.356541 2.117273 1.517298 1.357721 2.197236 2.244483 1.772283 1.959949 1.396211 1.882590 1.726575 1.418821 1.721192 1.489602 2.101665 2.173753 1.984297 1.546039 2.076988 1.461303 1.947912 2.526936 2.316358 1.488162 2.195952 2.477674 1.515498 2.505909 2.428493 2.210222 1.533088 2.778749 2.143970 1.556023 2.463699 3.246130 2.190817 2.546746 2.815603 2.854697 2.343488 2.431682 2.356826 2.579526 3.106489 2.347792 2.717287 2.465885 2.577482 2.613351 2.735982 2.391887 2.670110 2.653961 2.577985 2.663084 2.863680 2.878722 2.709206 2.796631 2.899594 2.874606 3.032032 2.956443 2.908797 2.934002 2.842884 2.859907 2.745281 2.538012 3.378519 3.043916 2.955356 2.768521 2.880436 2.898211 2.985780 2.927428 2.754704 2.863369 2.863913 2.965891 3.147239 3.961008 5.109204 5.425743 16.518097 16.513401 16.580131 34.867442 57.410495 57.410499 57.405257 57.408743 57.402759 57.405867 57.404418 57.406865 57.394839 57.399558 57.397577 57.393729 57.394724 57.383660 57.381255 80.068721 105.846730 105.840926 561.934420 1.236709896944D+03 PT2524.800S 2018-04-24T14:44:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl 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 0.013859 -0.260896 -0.156627 -0.050483 0.119127 0.362864 0.043689 0.196652 0.083575 -0.302445 0.132069 -0.425564 -0.343248 -0.324689 -0.811315 -0.250559 -0.216265 -0.120850 -0.226786 0.279644 0.242591 0.288612 0.274257 0.254727 0.234804 0.223305 0.239183 0.234703 0.266065 0.00000 -10.03033 -9.99623 -9.98421 -9.95422 -9.94674 -9.94514 -9.94209 -9.93967 -9.93849 -9.92344 -9.91925 -9.91740 -9.91661 -9.89299 -9.20209 -7.02791 -7.01423 -7.01356 -1.03266 -0.96873 -0.88408 -0.83238 -0.79965 -0.78492 -0.73130 -0.71627 -0.71042 -0.69575 -0.64112 -0.61830 -0.61479 -0.58008 -0.56358 -0.54008 -0.52739 -0.49942 -0.47657 -0.45946 -0.44041 -0.43851 -0.43046 -0.42106 -0.41717 -0.40168 -0.38845 -0.38289 -0.38127 -0.37723 -0.37363 -0.35841 -0.35835 -0.34872 -0.33946 -0.32911 -0.31984 -0.31941 -0.31049 -0.28768 -0.28751 -0.25843 -0.25076 -0.24916 -0.24176 -0.23384 -0.22455 -0.11458 -0.10350 -0.05418 -0.04706 -0.03228 -0.02491 0.00126 0.04390 0.08599 0.08748 0.09715 0.09927 0.10502 0.11975 0.12471 0.12757 0.13059 0.13253 0.14399 0.15288 0.16223 0.17091 0.17430 0.17532 0.18655 0.19537 0.21014 0.21813 0.22895 0.24079 0.24688 0.25359 0.25618 0.26268 0.26491 0.27313 0.27581 0.28183 0.29213 0.29944 0.30129 0.31735 0.32227 0.33223 0.33827 0.34499 0.34626 0.34952 0.35509 0.36298 0.36727 0.36816 0.36975 0.37753 0.39107 0.39407 0.39707 0.40106 0.40661 0.40785 0.40885 0.41355 0.42053 0.43221 0.44938 0.46481 0.48378 0.50171 0.50787 0.51010 0.52596 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97476 1.01010 1.09103 0.92816 1.79401 1.79798 1.79541 0.22784 0.22788 0.22800 0.81378 0.86037 0.82864 0.78244 0.87773 0.82519 1.13242 0.85921 0.95398 0.89823 1.10844 1.15698 1.14874 0.29808 0.37018 0.35062 1.13254 0.85911 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0.89402 0.19207 0.21430 0.20230 1.17439 0.81414 0.75320 0.53951 0.92350 0.83303 0.85706 0.02128 0.16949 0.15616 1.17445 0.81411 0.76007 0.52450 0.94477 0.81255 0.83671 0.14728 0.12085 0.08632 1.17453 0.81394 0.75528 0.63988 0.87699 0.82630 0.82320 -0.03278 0.12336 0.08008 1.17437 0.81408 0.75312 0.53970 0.95676 0.82205 0.83938 0.17108 0.10102 0.05748 0.51114 0.20260 0.51613 0.24931 0.50728 0.20544 0.50864 0.21410 0.50536 0.25031 0.50535 0.24987 0.51328 0.27214 0.51515 0.24805 0.51528 0.25096 0.50994 0.22375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl 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 -0.031159 -0.276874 -0.189269 -0.045671 0.131423 0.341600 0.050588 0.190596 0.090830 -0.305727 0.137998 -0.403888 -0.333837 -0.324658 -0.784681 -0.241759 -0.221609 -0.080788 -0.229031 0.286256 0.234552 0.287282 0.277259 0.244330 0.244785 0.214583 0.236799 0.233765 0.266306 0.00000 -4.94433893e-01 -5.74323336e-01 6.30326909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2567 -1.4598 1.6021 2.5054 -96.7204 -121.0212 -121.8931 3.4742 -2.5925 1.9849 16.4912 -7.8097 -8.6815 3.4742 -2.5925 1.9849 -147.1830 -4.7718 -29.4341 -39.3312 24.9073 -44.1671 -48.3414 -17.3337 2.6611 20.6914 -6545.0932 -941.7437 -1276.6102 223.2385 -444.3890 68.3886 484.4056 -329.1830 487.2434 -1377.8793 -1429.3324 -387.9584 68.8554 -104.8138 5.9938 0 -1241.7792099 3.306E-9 1.385E-4 12.2607941,-5.8062912,-6.4545029,2.5829551,-1.927488,1.4757 C01 [X(C15H10Cl1N1O2)] -0.4944339 -0.5743233 0.6303269 @ 0.000228689 -0.000173564 0.000214809 -0.000269464 -0.000106486 0.000120405 -0.000131461 0.000031475 -0.000054272 0.000049518 -0.000176793 0.000157919 -0.000064041 -0.000037116 0.000017302 -0.000013160 0.000082135 -0.000108110 -0.000028914 0.000318227 -0.000255571 -0.000074555 0.000034969 -0.000048330 -0.000085750 0.000070636 -0.000092539 -0.000080986 -0.000044442 0.000017092 0.000580679 -0.000149943 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AuxInfo=1/0/N:15,17,16,12,10,19,14,13,6,18,5,9,8,7,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:29ClOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s8;s5;s2s3s9;s6;s8;s9;s6;s10;s12s16;s1s13;s14s18;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292872 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:15,17,16,12,10,19,14,13,6,18,5,9,8,7,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:29ClOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s8;s5;s2s3s9;s6;s8;s9;s6;s10;s12s16;s1s13;s14s18;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6132.inp" -scrdir="/scratch/" chk=000292872-Freq.chk nprocshared=4 mem=3GB #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 000292872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 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 34.9688527 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 3 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 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| 0.000598 0.000139 0.023616 0.008773 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.532847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.9030598142 218 508 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:15,17,16,12,10,19,14,13,6,18,5,9,8,7,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:29ClOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s8;s5;s2s3s9;s6;s8;s9;s6;s10;s12s16;s1s13;s14s18;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.809238 0.000000 6.921244 2.304098 0.000000 5.200559 2.410297 4.146146 0.000000 7.682435 2.407210 4.706505 2.482477 0.000000 7.961909 3.768173 6.069215 3.017633 1.439327 0.000000 6.398231 1.428623 3.616753 1.317284 1.475737 2.557614 0.000000 4.101019 2.773433 3.688599 1.404703 3.749701 4.420451 2.347580 0.000000 4.614578 2.452540 2.440609 2.486349 4.281535 5.283071 2.813937 1.433231 0.000000 8.882615 2.674566 4.719082 3.727209 1.428214 2.478804 2.485546 4.822954 5.011772 0.000000 6.084276 1.449313 1.242057 2.910211 3.781560 5.052994 2.516787 2.507803 1.469699 4.112981 0.000000 9.357760 4.842106 7.128141 4.427730 2.444034 1.418863 3.822840 5.826471 6.616507 2.801637 6.224922 0.000000 2.778172 4.193806 4.894972 2.426247 4.908594 5.290571 3.628631 1.420618 2.462716 6.109325 3.804685 6.706026 0.000000 4.091673 3.769624 2.959742 3.771764 5.699522 6.671609 4.230479 2.473256 1.418069 6.394437 2.503223 8.021788 2.844274 0.000000 7.102301 4.506027 6.695775 2.870385 2.615529 1.515868 3.094066 4.177712 5.354847 3.902331 5.537376 2.515557 4.656798 6.625473 0.000000 10.140119 4.075922 6.043582 4.941523 2.469882 2.871086 3.791607 6.138082 6.408996 1.404769 5.507564 2.441889 7.362497 7.797016 4.384726 0.000000 10.353844 4.982530 7.135693 5.224637 2.841724 2.479823 4.315754 6.562481 7.105460 2.433341 6.429869 1.410934 7.620087 8.522318 3.837852 1.413434 0.000000 1.815850 5.037931 5.131672 3.702277 6.152756 6.652254 4.776492 2.429629 2.798768 7.251745 4.268456 8.070815 1.400798 2.426216 6.057513 8.564708 8.926912 0.000000 2.786436 4.900508 4.361376 4.256041 6.513288 7.271899 5.048284 2.851673 2.449064 7.403466 3.792391 8.675391 2.472589 1.404754 6.935165 8.783756 9.352838 1.417958 0.000000 8.916373 2.233091 3.912255 3.975426 2.172831 3.459728 2.658160 4.816644 4.685489 1.092345 3.543645 3.893905 6.197396 5.984868 4.782674 2.170034 3.427019 7.192106 7.132622 0.000000 9.764438 5.841243 8.141582 5.114609 3.435123 2.164495 4.713623 6.516296 7.443760 3.897664 7.183649 1.096040 7.232755 8.824556 2.674021 3.432165 2.170103 8.626256 9.360853 4.989943 0.000000 2.935013 4.806555 5.834182 2.632480 5.006294 5.082633 3.945968 2.171700 3.448759 6.334028 4.676747 6.456534 1.092248 3.936481 4.167587 7.470814 7.523651 2.186626 3.468457 6.600778 6.830217 0.000000 4.965021 4.129179 2.664222 4.651007 6.308307 7.412165 4.884729 3.456363 2.168953 6.803641 2.702205 8.707292 3.938514 1.094418 7.521219 8.203445 9.066063 3.429485 2.178763 6.233694 9.576643 5.030652 0.000000 6.501749 4.467970 6.527907 2.613690 2.947200 2.179122 3.082239 3.779090 5.009630 4.284462 5.343134 3.264289 4.134429 6.206292 1.103753 4.919793 4.507118 5.508056 6.427655 5.051277 3.457413 3.618395 7.135647 0.000000 6.495861 4.475813 6.537347 2.612718 2.949899 2.179578 3.086359 3.779632 5.014133 4.287109 5.350918 3.263969 4.130546 6.210235 1.103670 4.921581 4.507664 5.505476 6.428497 5.054466 3.456145 3.609747 7.141298 1.754550 0.000000 7.860507 5.566944 7.784030 3.960352 3.505400 2.160323 4.171781 5.232837 6.446670 4.637302 6.635812 2.569950 5.581786 7.695565 1.103732 4.834404 3.980861 6.973075 7.935136 5.612276 2.253089 4.958071 8.609714 1.797127 1.797428 0.000000 11.051267 4.672560 6.378029 5.879362 3.458858 3.965860 4.655703 6.991807 7.097574 2.170351 6.037107 3.438710 8.276144 8.442015 5.479373 1.094786 2.184205 9.419521 9.522249 2.501374 4.341892 8.458524 8.732889 5.996682 5.998621 5.904150 0.000000 11.401983 6.043054 8.149176 6.303333 3.937370 3.464042 5.411446 7.651340 8.198598 3.430285 7.492319 2.175856 8.684743 9.614832 4.691379 2.183004 1.095714 10.004314 10.447524 4.339201 2.495448 8.543938 10.144297 5.388121 5.388262 4.629822 2.524743 0.000000 2.909904 5.890612 5.058649 5.348702 7.593654 8.364913 6.124147 3.944563 3.446965 8.446232 4.681819 9.768399 3.454446 2.181083 8.005170 9.835145 10.434819 2.184067 1.093094 8.121507 10.450686 4.363093 2.531239 7.477163 7.477878 8.989548 10.544407 11.530085 0.000000 C15H10ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:15,17,16,12,10,19,14,13,6,18,5,9,8,7,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:29ClOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s8;s5;s2s3s9;s6;s8;s9;s6;s10;s12s16;s1s13;s14s18;s10;s12;s13;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6968207 0.1782416 0.1420600 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= 9591 NPrTT= 49256 LenC2= 8307 LenP2D= 27155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.44140921072 -1241.23071940925 0.210689801472 -1241.59932277536 -0.368603366111 -1241.59453188849 0.004790886870 -1241.73501941263 -0.140487524140 -1241.77727144069 -0.042252028060 -1241.77841532842 -0.001143887729 -1241.77908622210 -0.000670893684 -1241.77913045867 -0.000044236567 -1241.77913371935 -0.000003260675 -1241.77918358337 -0.000049864029 -1241.77918246931 0.000001114068 -1241.77918391342 -0.000001444109 -1241.77918387680 0.000000036620 -1241.77918394536 -0.000000068568 -1241.77918394947 -0.000000004101 -1241.77918394963 -0.000000000164 -1241.77918394967 -0.000000000041 -1241.77918394965 0.000000000021 -1241.77918395 19 1.236709777945e+03 -5.679474815882e+03 1.818082794173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184697. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 1.00D+03 2.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 1.70D+02 2.38D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.18D+00 2.10D-01. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.48D-03 4.51D-03. 74 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 3.92D-07 4.93D-05. 20 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 5.40D-11 7.15D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 1.06D-14 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 444 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.979 5.412 207.289 -0.085 -0.083 72.200 643.474 36.496 472.614 -0.165 -0.115 110.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1870S 2018-04-24T14:52:57.000+02:00 -100.72308 -18.83546 -18.77730 -14.02552 -10.05177 -10.03033 -9.99624 -9.98422 -9.95423 -9.94674 -9.94515 -9.94209 -9.93967 -9.93850 -9.92345 -9.91926 -9.91741 -9.91661 -9.89299 -9.20210 -7.02792 -7.01424 -7.01358 -1.03266 -0.96873 -0.88408 -0.83238 -0.79965 -0.78492 -0.73130 -0.71627 -0.71043 -0.69575 -0.64112 -0.61830 -0.61479 -0.58008 -0.56359 -0.54008 -0.52739 -0.49942 -0.47657 -0.45946 -0.44041 -0.43850 -0.43046 -0.42107 -0.41717 -0.40169 -0.38845 -0.38289 -0.38127 -0.37723 -0.37363 -0.35841 -0.35835 -0.34872 -0.33945 -0.32912 -0.31984 -0.31941 -0.31049 -0.28769 -0.28751 -0.25843 -0.25077 -0.24916 -0.24176 -0.23384 -0.22456 -0.11458 -0.10351 -0.05418 -0.04707 -0.03228 -0.02491 0.00125 0.04389 0.08598 0.08748 0.09715 0.09926 0.10502 0.11975 0.12471 0.12757 0.13060 0.13252 0.14400 0.15288 0.16224 0.17091 0.17430 0.17532 0.18656 0.19537 0.21014 0.21814 0.22894 0.24077 0.24684 0.25362 0.25617 0.26268 0.26487 0.27311 0.27580 0.28172 0.29213 0.29945 0.30128 0.31735 0.32229 0.33225 0.33829 0.34496 0.34626 0.34951 0.35508 0.36296 0.36724 0.36815 0.36976 0.37753 0.39107 0.39407 0.39708 0.40104 0.40654 0.40785 0.40887 0.41354 0.42048 0.43221 0.44939 0.46482 0.48378 0.50171 0.50786 0.51011 0.52596 0.53774 0.54454 0.55373 0.58763 0.59659 0.60488 0.60897 0.62023 0.62065 0.63512 0.65488 0.65774 0.67660 0.68599 0.71158 0.73353 0.74209 0.74420 0.76933 0.79982 0.83283 0.83504 0.83980 0.86286 0.88141 0.90273 0.92219 0.93387 0.94031 0.96354 0.97467 0.98460 0.99436 1.00571 1.01742 1.05028 1.09020 1.09843 1.09892 1.12466 1.13771 1.14874 1.17141 1.17916 1.22170 1.24857 1.29572 1.32773 1.38205 1.40889 1.46763 1.52077 1.67665 1.73324 5.85555 5.88975 5.89036 8.79849 22.23529 22.33199 22.45396 22.49518 22.52598 22.55147 22.56406 22.59286 22.63665 22.64758 22.66644 22.68305 22.68871 22.74643 22.77039 31.55586 41.50277 41.53619 217.70208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl 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 -0.031158 -0.276909 -0.189297 -0.045731 0.131236 0.341760 0.050666 0.190601 0.090703 -0.305725 0.138059 -0.403828 -0.333807 -0.324728 -0.784635 -0.241709 -0.221645 -0.080769 -0.229049 0.286250 0.234533 0.287309 0.277295 0.244340 0.244783 0.214575 0.236771 0.233794 0.266316 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 Cl O O N C C C C C C C C C C C C C C C -0.031158 -0.276909 -0.189297 -0.045731 0.131236 0.341760 0.050666 0.190601 0.090703 -0.019475 0.138059 -0.169295 -0.046498 -0.047433 -0.080938 -0.004937 0.012149 -0.080769 0.037266 0.00000 3.84497637e-01 -9.07557357e-01 -1.48285654e-03 3.47979115e+02 5.41240541e+00 2.07288730e+02 -8.52660173e-02 -8.30385888e-02 7.22003510e+01 -6.6766 -0.0020 -0.0012 -0.0011 2.7265 5.1071 19.5640 54.8517 84.6239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4960 54.8502 84.6231 87.7433 111.6124 145.8925 188.2843 189.6826 215.1367 247.9873 255.3663 277.5019 304.8134 311.2565 382.5295 424.1153 434.8769 452.0685 496.3482 497.2658 529.5966 564.6130 576.4950 588.5510 623.1868 656.0122 663.7235 682.4785 715.7718 736.0557 764.8439 789.6188 791.8348 839.1274 853.9905 884.8504 886.1794 894.6726 912.8800 974.8457 974.9058 977.9197 994.2306 1005.2539 1045.9177 1055.2899 1062.9013 1111.8335 1133.0832 1180.2285 1181.7051 1213.1027 1214.6233 1249.2381 1271.3876 1290.9291 1370.2222 1382.8345 1405.3352 1412.1075 1432.1485 1451.0171 1451.5096 1465.4635 1481.3840 1547.4606 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