Gaussian 09 GINC-KIMIK2075 CBGUSER 000235575 EM64L-G09RevD.01 17-Dec-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 279.61109999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,12,13,6,7,10,11,20,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s8;s9;s12;s13s16;s14;s15s18;s4s5s12;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3656.inp" -scrdir="/scratch/" chk=000235575.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 000235575 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 15 16 16 17 18 18 19 13 10 11 20 27 20 7 10 12 11 13 9 10 14 11 15 16 20 17 18 21 19 22 17 23 24 19 25 26 1.7111 1.2093 1.2084 1.3725 0.9985 1.2059 1.4097 1.5117 1.3985 1.5024 1.4005 1.4064 1.4911 1.3972 1.4972 1.3967 1.4072 1.4931 1.4039 1.4021 1.0939 1.4023 1.0938 1.3905 1.0939 1.093 1.3956 1.0909 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 6 6 16 1 1 7 8 8 18 9 9 19 12 12 17 13 13 16 14 14 19 15 15 18 4 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 27 10 12 12 11 13 13 10 14 14 11 15 15 6 8 8 7 9 9 16 20 20 7 17 17 18 21 21 19 22 22 17 23 23 16 24 24 19 25 25 18 26 26 5 12 12 112.3513 119.3184 119.9144 120.7623 120.1622 118.758 121.0788 119.8995 120.1846 119.9073 120.303 119.9764 119.7109 121.7353 122.9724 115.2892 122.8713 121.9451 115.1831 120.5368 121.7104 117.7284 120.6958 117.8185 121.4822 119.6597 119.7273 120.6126 119.7508 119.6793 120.5688 119.9499 119.7873 120.2625 119.3408 120.1028 120.5562 120.1889 119.653 120.1574 120.231 119.6424 120.1259 120.9711 109.8002 129.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 6 6 20 20 6 6 16 16 1 1 7 7 8 8 21 21 9 9 22 22 12 12 23 23 14 14 25 25 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 5 12 11 13 11 13 2 8 2 8 16 20 16 20 3 9 3 9 1 17 1 17 11 15 11 15 2 6 2 6 18 21 18 21 3 7 3 7 19 22 19 22 17 23 17 23 4 5 4 5 16 24 16 24 19 25 19 25 18 26 18 26 13 24 13 24 15 26 15 26 -6.4188 177.3589 -1.951 178.3977 178.8477 -0.8036 -153.0917 26.278 26.1026 -154.5277 1.5895 -176.5752 -177.6001 4.2352 157.0013 -23.2281 -23.3556 156.415 179.0359 -0.2619 -0.6121 -179.91 -0.0032 -178.8626 178.9251 0.0656 154.0364 -25.3247 -24.8949 155.744 0.7115 -179.0655 179.6397 -0.1373 -155.8453 24.3817 23.0171 -156.7558 -0.7891 178.8351 -179.6553 -0.0311 -1.3035 178.4996 176.9326 -3.2642 -113.3904 70.784 68.3954 -107.4302 -178.7703 1.3538 0.547 -179.3289 -0.7658 179.5469 179.0092 -0.6781 0.7369 -179.5778 -178.8839 0.8014 0.2343 -179.8903 -179.5679 0.3075 0.0424 -179.6415 179.7281 0.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 49895 LenC2= 8487 LenP2D= 28126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.80D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00236 0.01073 0.01451 0.01504 0.01628 0.01698 0.01703 0.01775 0.01987 0.02000 0.02079 0.02089 0.02091 0.02099 0.02100 0.02114 0.02117 0.02136 0.02270 0.03934 0.04160 0.05170 0.06285 0.15163 0.15728 0.15947 0.16000 0.16003 0.16004 0.16020 0.19682 0.22000 0.22508 0.22654 0.23097 0.24533 0.24586 0.24932 0.24968 0.25005 0.25018 0.25269 0.25892 0.27692 0.29566 0.29646 0.32385 0.32723 0.34023 0.34325 0.34368 0.34370 0.34409 0.34507 0.34705 0.34736 0.37443 0.39682 0.41635 0.41806 0.43638 0.43771 0.45149 0.45566 0.45669 0.45753 0.47652 0.47969 0.48369 0.51598 0.56295 0.80972 1.00462 1.00631 RFO step: Lambda=-1.81263989D-07. 1 2 0.00053826 0.00000024 0.00000508 0.00000507 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 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 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 3.42332 2.40354 2.39600 2.64212 1.88135 2.36083 2.71617 2.83422 2.68142 2.84616 2.68932 2.68688 2.80168 2.67834 2.83193 2.67770 2.66817 2.84903 2.66647 2.66103 2.06787 2.66250 2.06786 2.65619 2.06753 2.06614 2.68127 2.06913 2.06935 1.90413 2.11720 2.11326 2.05144 2.08584 2.04735 2.14984 2.09931 2.09669 2.08714 2.12805 2.08537 2.06968 2.09343 2.12037 2.06906 2.13520 2.08796 2.05993 2.08906 2.15402 2.04006 2.16070 2.00079 2.12165 2.09462 2.06618 2.12238 2.09817 2.06326 2.12176 2.09772 2.09182 2.09365 2.09626 2.08321 2.10369 2.09388 2.09530 2.09400 2.09761 2.09301 2.09256 2.15057 1.93968 2.18044 -0.18307 3.12041 0.10816 -3.05210 -3.08924 0.03368 2.97916 -0.13527 -0.10853 3.06022 -0.05172 3.10036 3.03609 -0.09500 3.10253 -0.02406 -0.01924 3.13736 3.13368 0.00343 -0.02732 3.12561 0.00532 3.13366 -3.12498 0.00337 -3.03737 0.07662 0.09299 -3.07621 -0.00730 3.13330 -3.13768 0.00292 3.12298 -0.03320 -0.00549 3.12152 0.00300 -3.13614 3.13179 -0.00735 0.03205 -3.11291 -3.11937 0.01886 -1.31886 1.98795 1.83296 -1.14342 3.12944 -0.00520 -0.02251 3.12603 0.00486 -3.13790 -3.13571 0.00471 -0.00546 3.13915 3.13360 -0.00498 0.00455 3.13910 -3.13367 0.00089 0.00151 3.14009 -3.13891 -0.00033 -0.00010 0.00007 0.00002 -0.00015 0.00000 0.00008 0.00000 -0.00004 -0.00005 0.00000 -0.00005 -0.00003 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00006 0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00003 -0.00002 -0.00005 0.00006 -0.00002 -0.00007 0.00004 0.00004 0.00011 0.00003 0.00011 0.00037 0.00013 0.00003 0.00000 0.00003 0.00001 -0.00010 0.00000 0.00005 0.00005 0.00001 0.00001 0.00007 0.00009 0.00008 -0.00017 -0.00004 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00010 -0.00003 0.00010 -0.00007 0.00009 0.00004 -0.00013 -0.00013 0.00002 0.00011 0.00009 0.00010 -0.00019 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00011 -0.00014 0.00013 -0.00013 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00024 -0.00002 -0.00023 -0.00045 -0.00036 -0.00067 -0.00054 -0.00035 -0.00021 0.00045 0.00032 0.00013 0.00001 0.00021 0.00054 0.00053 0.00086 0.00052 0.00075 0.00037 0.00061 0.00012 0.00007 0.00027 0.00021 0.00017 0.00022 0.00009 0.00014 -0.00018 -0.00006 -0.00011 0.00002 -0.00003 -0.00003 -0.00011 -0.00011 -0.00028 -0.00051 -0.00033 -0.00056 -0.00013 -0.00009 -0.00008 -0.00004 -0.00005 0.00011 -0.00037 -0.00020 -0.00088 -0.00084 -0.00055 -0.00051 0.00003 0.00000 0.00009 0.00005 -0.00007 -0.00006 -0.00008 -0.00006 0.00003 0.00000 -0.00001 -0.00004 -0.00009 -0.00006 -0.00026 -0.00023 0.00007 0.00010 0.00006 0.00009 -0.00031 0.00005 0.00000 -0.00032 -0.00001 0.00004 -0.00001 -0.00005 -0.00008 -0.00002 -0.00010 -0.00004 -0.00005 0.00005 0.00004 0.00005 0.00002 0.00000 0.00010 -0.00008 0.00000 -0.00004 -0.00002 -0.00007 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00014 -0.00002 -0.00004 0.00003 -0.00006 0.00010 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00008 0.00006 0.00002 0.00001 0.00008 -0.00009 -0.00004 0.00014 -0.00010 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00007 -0.00005 0.00004 -0.00011 0.00007 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00014 0.00013 -0.00029 -0.00054 -0.00041 0.00094 0.00087 0.00022 0.00015 -0.00160 -0.00092 -0.00090 -0.00022 -0.00016 -0.00007 -0.00085 -0.00077 -0.00028 -0.00038 -0.00021 -0.00031 -0.00107 0.00002 -0.00114 -0.00005 0.00024 -0.00016 0.00036 -0.00003 0.00100 0.00031 0.00088 0.00018 -0.00008 -0.00006 0.00005 0.00007 -0.00031 -0.00021 0.00009 0.00018 0.00014 0.00019 -0.00025 -0.00020 -0.00001 0.00001 -0.00009 -0.00006 0.00124 0.00132 0.00132 0.00140 0.00081 0.00070 -0.00019 -0.00030 0.00009 0.00000 0.00006 -0.00003 -0.00013 -0.00008 -0.00018 -0.00013 0.00019 0.00029 0.00016 0.00026 0.00002 -0.00003 0.00011 0.00006 -0.00043 0.00005 0.00000 -0.00032 0.00000 0.00011 0.00002 -0.00006 -0.00012 0.00005 -0.00012 -0.00011 -0.00002 0.00009 0.00016 0.00008 0.00013 0.00037 0.00023 -0.00005 0.00001 -0.00001 -0.00001 -0.00017 0.00001 0.00004 0.00007 0.00000 0.00000 0.00022 0.00008 0.00005 -0.00015 -0.00007 0.00018 -0.00011 -0.00001 0.00000 0.00001 0.00006 0.00003 -0.00009 -0.00001 0.00004 -0.00005 0.00000 0.00008 -0.00008 -0.00011 0.00009 0.00002 0.00004 0.00023 -0.00029 -0.00001 -0.00004 0.00005 -0.00003 -0.00005 0.00007 0.00002 0.00018 -0.00020 0.00016 -0.00024 0.00007 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00039 0.00011 -0.00052 -0.00099 -0.00077 0.00027 0.00034 -0.00013 -0.00006 -0.00115 -0.00059 -0.00077 -0.00021 0.00005 0.00047 -0.00032 0.00009 0.00024 0.00038 0.00016 0.00030 -0.00095 0.00009 -0.00087 0.00016 0.00040 0.00006 0.00045 0.00011 0.00082 0.00025 0.00077 0.00020 -0.00011 -0.00009 -0.00007 -0.00004 -0.00058 -0.00072 -0.00024 -0.00038 0.00000 0.00010 -0.00033 -0.00024 -0.00007 0.00012 -0.00046 -0.00027 0.00036 0.00048 0.00077 0.00088 0.00084 0.00071 -0.00011 -0.00024 0.00001 -0.00006 -0.00002 -0.00009 -0.00010 -0.00008 -0.00020 -0.00018 0.00009 0.00023 -0.00010 0.00004 0.00009 0.00007 0.00017 0.00015 3.42289 2.40359 2.39600 2.64181 1.88135 2.36095 2.71620 2.83416 2.68129 2.84621 2.68920 2.68677 2.80166 2.67843 2.83209 2.67778 2.66830 2.84940 2.66670 2.66098 2.06788 2.66249 2.06785 2.65601 2.06754 2.06618 2.68134 2.06913 2.06935 1.90435 2.11728 2.11331 2.05129 2.08577 2.04752 2.14973 2.09929 2.09669 2.08714 2.12812 2.08540 2.06959 2.09343 2.12041 2.06901 2.13519 2.08804 2.05985 2.08895 2.15411 2.04007 2.16074 2.00102 2.12136 2.09461 2.06614 2.12243 2.09814 2.06321 2.12183 2.09774 2.09200 2.09345 2.09642 2.08298 2.10377 2.09389 2.09529 2.09401 2.09761 2.09301 2.09256 2.15095 1.93979 2.17992 -0.18406 3.11963 0.10843 -3.05176 -3.08937 0.03362 2.97800 -0.13586 -0.10931 3.06001 -0.05167 3.10084 3.03577 -0.09491 3.10277 -0.02368 -0.01908 3.13766 3.13274 0.00351 -0.02819 3.12577 0.00572 3.13372 -3.12453 0.00348 -3.03655 0.07687 0.09376 -3.07601 -0.00742 3.13321 -3.13774 0.00288 3.12239 -0.03392 -0.00573 3.12114 0.00300 -3.13604 3.13146 -0.00758 0.03198 -3.11279 -3.11982 0.01859 -1.31850 1.98843 1.83373 -1.14253 3.13028 -0.00450 -0.02262 3.12579 0.00487 -3.13797 -3.13572 0.00462 -0.00556 3.13907 3.13340 -0.00516 0.00464 3.13934 -3.13377 0.00092 0.00161 3.14017 -3.13874 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000025 0.003158 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.584938e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 15 16 16 17 18 18 19 13 10 11 20 27 20 7 10 12 11 13 9 10 14 11 15 16 20 17 18 21 19 22 17 23 24 19 25 26 1.8115 1.2719 1.2679 1.3982 0.9956 1.2493 1.4373 1.4998 1.4189 1.5061 1.4231 1.4218 1.4826 1.4173 1.4986 1.417 1.4119 1.5076 1.411 1.4082 1.0943 1.4089 1.0943 1.4056 1.0941 1.0934 1.4189 1.0949 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 3 3 7 6 6 16 1 1 7 8 8 18 9 9 19 12 12 17 13 13 16 14 14 19 15 15 18 4 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 27 10 12 12 11 13 13 10 14 14 11 15 15 6 8 8 7 9 9 16 20 20 7 17 17 18 21 21 19 22 22 17 23 23 16 24 24 19 25 25 18 26 26 5 12 12 109.0986 121.3065 121.0811 117.5387 119.5097 117.3043 123.1767 120.2813 120.1315 119.5841 121.9285 119.4831 118.5842 119.9449 121.488 118.5482 122.3378 119.6312 118.0255 119.6946 123.4161 116.8867 123.7988 114.6366 121.5617 120.0127 118.3836 121.6037 120.2161 118.216 121.5677 120.1905 119.8522 119.957 120.1067 119.3593 120.5328 119.9707 120.0521 119.9772 120.1844 119.9205 119.8949 123.2185 111.1354 124.93 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 6 6 20 20 6 6 16 16 1 1 7 7 8 8 21 21 9 9 22 22 12 12 23 23 14 14 25 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 20 20 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 5 12 11 13 11 13 2 8 2 8 16 20 16 20 3 9 3 9 1 17 1 17 11 15 11 15 2 6 2 6 18 21 18 21 3 7 3 7 19 22 19 22 17 23 17 23 4 5 4 5 16 24 16 24 19 25 19 25 18 26 18 26 13 24 13 24 15 26 15 -10.4889 178.7862 6.1973 -174.8724 -177.0003 1.9299 170.6931 -7.7505 -6.2185 175.338 -2.9636 177.6378 173.9553 -5.4433 177.7618 -1.3783 -1.1025 179.7574 179.5469 0.1963 -1.5654 179.084 0.3046 179.5458 -179.048 0.1931 -174.0285 4.39 5.3277 -176.2539 -0.4185 179.5246 -179.7757 0.1674 178.9334 -1.9024 -0.3143 178.8499 0.1718 -179.6875 179.4384 -0.4209 1.8363 -178.3567 -178.7265 1.0805 -75.5649 113.9012 105.0208 -65.5131 179.3037 -0.2981 -1.29 179.1082 0.2784 -179.7886 -179.6629 0.2701 -0.3127 179.86 179.5419 -0.2855 0.2604 179.8575 -179.5463 0.0507 0.0868 179.9142 -179.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.61109999999985 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,12,13,6,7,10,11,20,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s8;s9;s12;s13s16;s14;s15s18;s4s5s12;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277786 0.000000 2.760390 5.154508 0.000000 6.601101 3.336882 6.818317 0.000000 6.784054 3.033717 6.802950 2.245291 0.000000 4.005459 2.381290 3.606933 3.399305 3.238923 0.000000 2.708471 3.588506 2.384957 4.598707 4.547970 1.409694 0.000000 5.368171 2.376663 3.591512 5.282362 4.557012 2.536607 2.901062 0.000000 4.481733 3.586677 2.369897 6.121006 5.554449 2.897595 2.532420 1.406419 0.000000 5.228225 1.209283 4.058093 3.797888 3.338827 1.511659 2.521759 1.491122 2.508431 0.000000 3.055146 4.050041 1.208378 5.849267 5.658322 2.524415 1.502383 2.518867 1.497228 2.905173 0.000000 4.491450 2.911868 4.793293 2.345480 2.440225 1.398459 2.430890 3.793302 4.276647 2.530479 3.807365 0.000000 1.711092 4.763978 2.921444 4.930042 5.102865 2.418327 1.400494 4.285675 3.800905 3.801711 2.528015 2.781004 0.000000 6.702019 2.892401 4.772025 6.083506 5.081106 3.792357 4.283192 1.397155 2.430225 2.500595 3.802083 4.900977 5.653192 0.000000 5.244333 4.771078 2.869770 7.490467 6.779042 4.278000 3.788506 2.427296 1.396709 3.790869 2.503073 5.640431 4.913847 2.806748 0.000000 3.967821 4.296888 5.078232 2.976772 3.403619 2.436361 2.816713 4.945644 5.136917 3.825604 4.319081 1.407246 2.411966 6.147201 6.453959 0.000000 2.672224 5.060280 4.313009 4.276289 4.652256 2.812138 2.446595 5.146150 4.949830 4.323450 3.825381 2.422349 1.403883 6.464885 6.152726 1.390531 0.000000 7.229122 4.278112 5.036020 7.462329 6.395322 4.926711 5.123800 2.420083 2.798166 3.786703 4.295332 6.125887 6.450271 1.402126 2.425930 7.281255 7.422661 0.000000 6.602977 5.045635 4.258020 8.073396 7.135294 5.120473 4.926031 2.795354 2.421009 4.286414 3.791448 6.434319 6.141599 2.425224 1.402350 7.411942 7.289412 1.395619 0.000000 5.981690 2.755797 6.118224 1.372457 1.205928 2.525881 3.812560 4.355574 5.201834 2.958113 5.049065 1.493095 4.272441 5.151243 6.533559 2.482927 3.767900 6.493166 7.084545 0.000000 7.478385 2.639354 5.713899 5.809827 4.715211 4.132872 4.911910 2.159694 3.419752 2.704837 4.676956 5.020724 6.263103 1.093869 3.900512 6.364358 6.895786 2.173606 3.419524 4.946744 0.000000 4.995988 5.708528 2.605312 8.231191 7.621418 4.905802 4.127306 3.417167 2.158698 4.665433 2.703115 6.252655 5.034243 3.900390 1.093772 6.885293 6.369291 3.419666 2.173263 7.295819 4.994064 0.000000 4.831683 4.982234 6.154922 2.878435 3.504626 3.423554 3.910574 5.909856 6.197455 4.698058 5.412951 2.169467 3.408604 7.039972 7.518765 1.093942 2.159515 8.224724 8.432695 2.672226 7.146123 7.968607 0.000000 2.808736 6.134689 4.995602 5.022439 5.507505 3.905097 3.432244 6.206798 5.914590 5.416287 4.696303 3.418186 2.169066 7.530496 7.047079 2.161864 1.093027 8.445009 8.234822 4.643506 7.979663 7.152955 2.497523 0.000000 8.309269 4.965675 6.107857 8.186394 7.002965 5.890432 6.182751 3.407163 3.889088 4.659722 5.386254 7.018320 7.512056 2.160928 3.415361 8.223592 8.441328 1.090924 2.160468 7.230217 2.498921 4.322562 9.125270 9.471819 0.000000 7.320442 6.118267 4.939637 9.163378 8.180434 6.178643 5.889140 3.886310 3.407673 5.377363 4.662605 7.495124 7.035471 3.414604 2.161043 8.429796 8.231831 2.160160 1.090957 8.161751 4.322487 2.498226 9.458428 9.135901 2.491228 0.000000 7.586556 3.726490 7.715742 0.998474 2.377830 4.240854 5.512947 5.864188 6.838140 4.404425 6.707420 3.242901 5.905330 6.489763 8.174300 3.903693 5.238375 7.888306 8.631647 1.980617 6.056284 8.980453 3.678466 5.954603 8.513521 9.716206 0.000000 0.3882363 0.3164074 0.1831050 -10.04841 -10.01300 -10.01107 -9.99086 -9.95546 -9.95498 -9.95272 -9.94753 -9.94538 -9.94025 -9.93977 -9.93314 -9.93265 -9.93168 -9.93120 -9.20275 -7.02829 -7.01510 -7.01312 -1.04325 -1.00885 -1.00630 -0.95566 -0.85961 -0.82281 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6.108031 5.040171 5.410478 5.214583 3.915255 3.454856 6.294418 6.021839 5.410540 4.742802 3.436512 2.167770 7.683628 7.240560 2.175456 1.093352 8.661961 8.467222 4.663324 8.089928 7.332896 2.507394 0.000000 8.692271 4.924901 6.134161 7.348792 8.064800 5.985946 6.302613 3.440223 3.930367 4.678478 5.428441 7.167715 7.714101 2.173949 3.441690 8.420322 8.657593 1.094936 2.182788 7.403686 2.529982 4.359836 9.337683 9.712268 0.000000 7.717915 6.158575 4.867680 8.410758 9.147587 6.266788 5.996122 3.920947 3.441503 5.403490 4.679543 7.651708 7.247957 3.438638 2.173332 8.642739 8.468006 2.181997 1.095052 8.338398 4.358187 2.528056 9.688297 9.404069 2.511742 0.000000 7.734616 3.234585 7.639810 0.995568 2.417372 4.070216 5.411419 5.291259 6.348453 3.983289 6.457119 3.263339 5.961022 5.783415 7.613521 4.166419 5.455051 7.143116 7.955756 1.963891 5.291637 8.455816 4.143331 6.267414 7.715280 9.014230 0.000000 0.3714940 0.3089086 0.1737675 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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 49895 LenC2= 8454 LenP2D= 27916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1335.20729592732 -1335.05702015483 0.150275772488 -1335.42904695505 -0.372026800218 -1335.45772089473 -0.028673939686 -1335.55676228237 -0.099041387643 -1335.56245364430 -0.005691361927 -1335.56413179823 -0.001678153925 -1335.56423814944 -0.000106351217 -1335.56425615119 -0.000018001749 -1335.56425844234 -0.000002291147 -1335.56419178841 0.000066653927 -1335.56419173926 0.000000049148 -1335.56419188892 -0.000000149660 -1335.56419207420 -0.000000185280 -1335.56419209520 -0.000000020998 -1335.56419209617 -0.000000000963 -1335.56419209622 -0.000000000052 -1335.56419209623 -0.000000000015 -1335.56419209626 -0.000000000028 -1335.56419210 19 1.331478373550e+03 -6.292734794027e+03 2.048599025269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73386934e-02 1.49663983e-01 4.87592427e-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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004521569 -0.050578733 0.004303525 0.024056487 0.072696977 -0.028967741 -0.031034442 -0.070797909 -0.026829907 0.017151919 -0.000407766 -0.024995513 -0.019195588 0.040258449 0.053815361 -0.008697070 0.004981185 0.001557162 -0.006458081 -0.000948230 -0.000808866 0.009275609 0.002259566 -0.001020554 0.007304233 -0.006540311 0.000223340 -0.018306597 -0.068252796 0.028353421 0.020589010 0.069806869 0.022047048 0.006290132 0.006792742 0.000197048 0.011679035 0.023226846 -0.001081824 -0.002583711 0.012754993 -0.000698677 -0.009517262 -0.008769688 -0.000027443 0.007131088 0.006680904 0.000377487 0.004640455 -0.007058603 0.001214220 -0.002088614 0.013997346 0.001118158 -0.009742148 -0.009969997 0.001577345 0.009464434 -0.026536743 -0.035188404 0.001320280 0.000018238 -0.000440541 0.001122686 -0.000939707 -0.000540065 -0.000041620 -0.000015961 0.000161693 -0.000536867 -0.000974176 0.000260413 -0.001968260 0.001927745 0.000814715 -0.002744174 -0.000393435 0.000880517 -0.002589365 -0.003217803 0.003698082 0.072696977 0.021507016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.59017602616 -1335.59022307868 -0.000047052519 -1335.59022016076 0.000002917916 -1335.59022379305 -0.000003632289 -1335.59022382095 -0.000000027897 -1335.59022387845 -0.000000057502 -1335.59022388151 -0.000000003063 -1335.59022388193 -0.000000000414 -1335.59022388199 -0.000000000061 -1335.59022388200 -0.000000000011 -1335.59022388 10 1.330238617014e+03 -6.242864726398e+03 2.024447417332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720428 -18.813952 -18.783296 -18.776638 -18.773800 -10.052332 -10.017459 -10.017322 -10.002698 -9.968618 -9.966702 -9.963291 -9.954043 -9.953377 -9.950436 -9.950151 -9.941436 -9.941070 -9.938082 -9.936494 -9.199332 -7.025550 -7.011838 -7.010002 -1.022329 -0.977629 -0.973044 -0.943269 -0.844584 -0.817780 -0.795140 -0.756337 -0.719287 -0.716499 -0.714315 -0.646649 -0.624727 -0.603969 -0.601385 -0.558911 -0.532179 -0.521084 -0.512616 -0.474280 -0.459550 -0.452930 -0.447238 -0.438751 -0.421485 -0.415268 -0.410675 -0.408981 -0.402861 -0.389277 -0.379319 -0.376574 -0.371596 -0.371060 -0.365753 -0.343152 -0.340658 -0.337821 -0.329829 -0.312975 -0.286039 -0.279578 -0.272852 -0.261878 -0.258158 -0.255097 -0.237545 -0.236525 -0.220093 -0.155281 -0.114690 -0.079112 -0.073990 -0.051601 -0.033357 -0.015895 -0.013375 0.037555 0.063282 0.083935 0.091813 0.108368 0.110114 0.117275 0.122331 0.132499 0.140384 0.149736 0.155925 0.179795 0.182043 0.186552 0.190532 0.196585 0.211211 0.222882 0.225324 0.234157 0.240049 0.249488 0.257483 0.259329 0.268727 0.279239 0.281366 0.283813 0.291223 0.301140 0.303138 0.318226 0.327715 0.335547 0.337325 0.341679 0.342662 0.345403 0.354431 0.356909 0.361609 0.363078 0.372187 0.383205 0.390187 0.394615 0.401795 0.405767 0.409565 0.431945 0.452164 0.455289 0.465395 0.472665 0.478593 0.484806 0.487471 0.496977 0.514333 0.532339 0.543883 0.549802 0.559783 0.584876 0.588660 0.593210 0.603766 0.615110 0.619591 0.632066 0.646331 0.658246 0.678462 0.687315 0.700985 0.707992 0.729326 0.759982 0.771520 0.774238 0.788232 0.816908 0.825283 0.835536 0.855389 0.863531 0.891707 0.905850 0.909997 0.921899 0.940167 0.957567 0.959262 0.964278 0.994928 1.006471 1.026308 1.048551 1.077777 1.087568 1.118989 1.134024 1.147812 1.165577 1.173376 1.193739 1.213317 1.232885 1.251861 1.304232 1.391680 1.457218 1.592334 1.676169 1.684201 1.774896 5.862791 5.897908 5.928895 8.858612 22.199464 22.409887 22.481096 22.487470 22.543482 22.551776 22.565154 22.598883 22.626229 22.676815 22.680813 22.687194 22.702610 22.762320 22.769356 41.452605 41.522292 41.528483 41.557140 217.769657 137.016782 29.116043 29.116496 29.116592 29.116870 15.956513 15.954185 15.953479 15.955339 15.952754 15.952054 15.952177 15.953761 15.954048 15.951633 15.951825 15.955329 15.955601 15.953826 15.953770 21.398302 20.478653 20.497091 20.498944 2.504301 2.597044 2.609772 2.852531 1.751546 1.587956 2.276789 1.602770 2.097954 1.672668 1.718950 1.805849 1.731264 1.734749 1.535956 1.617708 1.693136 1.643843 1.345945 1.599542 1.476604 1.576684 1.440377 1.752906 1.596060 1.847100 1.512593 1.347526 1.776307 2.119521 1.772092 1.665224 1.605343 1.555486 1.704751 1.594591 2.089145 1.428611 1.665186 1.768571 2.373073 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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 Cl O O O O C C C C C C C C C C C C C C C H H H H H H H 0.034013 -0.189298 -0.165736 -0.403147 -0.212616 0.046696 0.415331 0.321173 0.250582 -0.159681 -0.175129 0.304101 -0.337010 -0.375688 -0.366539 -0.376677 -0.225214 -0.226014 -0.222907 0.057776 0.292033 0.294730 0.270718 0.273249 0.244400 0.244252 0.386602 0.00000 -5.86687697e-01 3.55932017e-01 -5.84788262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4912 0.9047 -1.4864 2.2916 -96.4622 -125.4678 -124.9556 -14.0277 -5.6333 -6.8597 19.1664 -9.8393 -9.3271 -14.0277 -5.6333 -6.8597 -81.3367 139.0033 0.2621 3.6661 24.1625 -25.6465 -10.8033 23.8222 -23.6615 -23.4047 -3580.9829 -3118.1862 -225.8304 -71.0160 -81.2516 63.2837 -79.8456 -15.9608 7.7797 -1116.2872 -811.7465 -570.6833 -76.0008 -83.6829 43.7503 0 -1335.5902239 7.269E-9 5.586E-5 14.249717,-7.3152818,-6.9344352,-10.429275,-4.1882065,-5.1000199 C01 [X(C15H7Cl1O4)] -0.5866877 0.355932 -0.5847883 @ 0.000018611 0.000101996 0.000024962 0.000024246 0.000053413 0.000045145 0.000015266 -0.000024323 0.000005061 0.000027779 -0.000070591 0.000131824 0.000037716 -0.000011751 0.000087689 -0.000003227 0.000014915 0.000017571 0.000084426 -0.000017309 0.000015120 0.000018283 -0.000049718 0.000020998 0.000031357 0.000063360 -0.000011702 -0.000003233 -0.000067640 -0.000092844 0.000001478 -0.000015048 0.000020869 -0.000079749 -0.000025914 0.000022481 -0.000116316 -0.000145624 -0.000052515 -0.000054866 0.000017467 0.000005291 -0.000040828 -0.000014279 -0.000001573 -0.000004315 -0.000040409 0.000007072 0.000081084 0.000125466 0.000012597 0.000028546 0.000012486 -0.000002312 0.000003585 -0.000032401 0.000003708 -0.000059562 0.000162792 -0.000253465 -0.000001933 -0.000004657 -0.000003077 0.000011326 -0.000004747 0.000006139 0.000007555 -0.000012592 -0.000003112 -0.000003354 -0.000007602 0.000002563 -0.000003170 -0.000008500 0.000003619 0.000001489 -0.000008983 -0.000000283 -0.000022195 0.000010194 -0.000011825 279.61109999999985 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,12,13,6,7,10,11,20,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s8;s9;s12;s13s16;s14;s15s18;s4s5s12;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000235575 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H7ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.61109999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,12,13,6,7,10,11,20,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s8;s9;s12;s13s16;s14;s15s18;s4s5s12;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4480.inp" -scrdir="/scratch/" chk=000235575-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 000235575 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000261 0.000069 0.038480 0.009056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.354494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.5884173517 222 520 222 73 73 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 27 27 27 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 0 279.61109999999985 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,12,13,6,7,10,11,20,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s8;s9;s12;s13s16;s14;s15s18;s4s5s12;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.523317 0.000000 2.877908 5.496629 0.000000 6.763016 2.831412 6.708002 0.000000 6.909893 3.152970 7.178269 2.330106 0.000000 4.158342 2.402409 3.708893 3.183616 3.530044 0.000000 2.859231 3.701004 2.432892 4.471193 4.802179 1.437336 0.000000 5.634263 2.405342 3.689143 4.637209 5.248332 2.563744 2.961065 0.000000 4.762781 3.678967 2.394209 5.566115 6.171030 2.919300 2.575890 1.421837 0.000000 5.417814 1.271899 4.229205 3.303238 3.783213 1.499807 2.560401 1.482586 2.519043 0.000000 3.264441 4.230010 1.267911 5.554093 6.036505 2.543026 1.506123 2.553654 1.498593 2.961993 0.000000 4.629882 2.798021 4.913765 2.397482 2.447572 1.418946 2.486993 3.840573 4.336377 2.496140 3.854144 0.000000 1.811541 4.836459 2.965612 5.001779 5.144370 2.442918 1.423127 4.382936 3.905696 3.834452 2.576730 2.823422 0.000000 7.019294 2.852521 4.854329 5.321481 5.980350 3.860072 4.378334 1.417316 2.460407 2.506325 3.846891 4.998463 5.799886 0.000000 5.592309 4.854337 2.807030 6.870723 7.535984 4.335800 3.865542 2.452061 1.416980 3.812826 2.507102 5.752524 5.079534 2.830713 0.000000 4.054424 4.201346 5.174097 3.340934 3.123095 2.447835 2.861121 5.010671 5.219246 3.797806 4.366560 1.411936 2.440586 6.272179 6.606294 0.000000 2.720998 5.039888 4.374196 4.556905 4.465922 2.822015 2.473550 5.227872 5.047505 4.317858 3.870531 2.442392 1.411037 6.606963 6.326017 1.405593 0.000000 7.597533 4.258971 5.064161 6.667122 7.374624 5.010188 5.233739 2.447092 2.835439 3.799529 4.333595 6.258749 6.638180 1.408157 2.451223 7.457080 7.618940 0.000000 6.977438 5.085277 4.215680 7.341597 8.056524 5.200162 5.025789 2.825898 2.449976 4.308447 3.808028 6.574059 6.334051 2.447918 1.408933 7.599031 7.497169 1.418866 0.000000 6.132051 2.549653 6.269337 1.398152 1.249300 2.577330 3.891285 4.422469 5.280348 2.946090 5.118618 1.507639 4.329205 5.269685 6.661570 2.488342 3.793938 6.646232 7.244236 0.000000 7.758496 2.512700 5.811129 5.004737 5.620698 4.178248 4.986545 2.163505 3.440319 2.689361 4.714791 5.083707 6.375868 1.094272 3.924667 6.449307 6.997736 2.189825 3.450896 5.034241 0.000000 5.321987 5.803562 2.444984 7.652904 8.300874 4.939141 4.170858 3.433240 2.161351 4.678230 2.674583 6.344240 5.176006 3.924718 1.094264 7.018756 6.524400 3.453170 2.190144 7.403963 5.018450 0.000000 4.888914 4.849641 6.250160 3.485171 3.001903 3.439584 3.955202 5.975241 6.281640 4.666895 5.460621 2.174504 3.431743 7.170242 7.678414 1.094090 2.169925 8.411750 8.632397 2.667932 7.235782 8.110550 0.000000 2.789883 6.108032 5.040172 5.410479 5.214583 3.915255 3.454857 6.294419 6.021839 5.410541 4.742803 3.436513 2.167771 7.683629 7.240561 2.175456 1.093353 8.661961 8.467223 4.663325 8.089929 7.332897 2.507394 0.000000 8.692271 4.924900 6.134161 7.348791 8.064800 5.985945 6.302613 3.440223 3.930368 4.678478 5.428440 7.167715 7.714101 2.173949 3.441691 8.420322 8.657593 1.094936 2.182788 7.403686 2.529981 4.359836 9.337682 9.712268 0.000000 7.717915 6.158575 4.867680 8.410757 9.147587 6.266787 5.996121 3.920947 3.441503 5.403489 4.679542 7.651708 7.247956 3.438639 2.173332 8.642739 8.468006 2.181997 1.095051 8.338399 4.358187 2.528055 9.688296 9.404069 2.511743 0.000000 7.734616 3.234585 7.639810 0.995568 2.417373 4.070216 5.411419 5.291258 6.348452 3.983289 6.457119 3.263339 5.961022 5.783414 7.613521 4.166419 5.455051 7.143115 7.955756 1.963890 5.291637 8.455816 4.143331 6.267414 7.715279 9.014229 0.000000 C15H7ClO4 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 0 279.61109999999985 AuxInfo=1/0/N:18,19,14,15,16,17,8,9,12,13,6,7,10,11,20,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:27ClO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s3s7s9;s6;s1s7;s8;s9;s12;s13s16;s14;s15s18;s4s5s12;s14;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3714939 0.3089086 0.1737674 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= 49895 LenC2= 8454 LenP2D= 27916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 214 214 214 214 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1335.23716743986 -1334.75949446911 0.477672970753 -1335.27134809461 -0.511853625502 -1335.53609165513 -0.264743560521 -1335.54135951355 -0.005267858425 -1335.58506245911 -0.043702945556 -1335.58935707578 -0.004294616668 -1335.59001952249 -0.000662446708 -1335.59007575950 -0.000056237009 -1335.59008833917 -0.000012579671 -1335.59009063244 -0.000002293271 -1335.59016427579 -0.000073643350 -1335.59016398085 0.000000294940 -1335.59016427421 -0.000000293364 -1335.59016449215 -0.000000217941 -1335.59016455874 -0.000000066590 -1335.59016456297 -0.000000004225 -1335.59016456310 -0.000000000136 -1335.59016456317 -0.000000000069 -1335.59016456317 0.000000000003 -1335.59016456 20 1.330238801194e+03 -6.242865167498e+03 2.024447784389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920842. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.29D-14 1.19D-09 XBig12= 8.32D+02 1.55D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.29D-14 1.19D-09 XBig12= 3.94D+02 3.77D+00. 81 vectors produced by pass 2 Test12= 1.29D-14 1.19D-09 XBig12= 1.71D+00 2.19D-01. 81 vectors produced by pass 3 Test12= 1.29D-14 1.19D-09 XBig12= 2.08D-03 5.49D-03. 77 vectors produced by pass 4 Test12= 1.29D-14 1.19D-09 XBig12= 6.66D-07 7.53D-05. 24 vectors produced by pass 5 Test12= 1.29D-14 1.19D-09 XBig12= 1.13D-10 7.64D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.19D-09 XBig12= 2.20D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 428 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.349 2.830 236.438 -5.416 3.983 78.341 516.649 -25.096 590.600 -24.517 27.442 140.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1978.100S 2017-12-17T08:44:14.000+01:00 -100.72042 -18.81395 -18.78329 -18.77663 -18.77380 -10.05233 -10.01745 -10.01732 -10.00269 -9.96862 -9.96670 -9.96328 -9.95403 -9.95337 -9.95044 -9.95015 -9.94144 -9.94107 -9.93808 -9.93650 -9.19933 -7.02554 -7.01183 -7.01000 -1.02233 -0.97762 -0.97304 -0.94327 -0.84458 -0.81778 -0.79513 -0.75634 -0.71928 -0.71650 -0.71432 -0.64665 -0.62473 -0.60397 -0.60138 -0.55891 -0.53218 -0.52108 -0.51261 -0.47428 -0.45955 -0.45293 -0.44724 -0.43875 -0.42148 -0.41527 -0.41067 -0.40898 -0.40286 -0.38927 -0.37931 -0.37657 -0.37159 -0.37106 -0.36575 -0.34315 -0.34066 -0.33782 -0.32983 -0.31297 -0.28603 -0.27958 -0.27285 -0.26188 -0.25816 -0.25509 -0.23754 -0.23652 -0.22009 -0.15528 -0.11469 -0.07911 -0.07399 -0.05160 -0.03334 -0.01589 -0.01337 0.03756 0.06328 0.08393 0.09182 0.10837 0.11011 0.11728 0.12233 0.13251 0.14039 0.14973 0.15593 0.17980 0.18204 0.18655 0.19053 0.19658 0.21124 0.22290 0.22533 0.23417 0.24006 0.24949 0.25749 0.25933 0.26872 0.27923 0.28137 0.28381 0.29123 0.30114 0.30314 0.31823 0.32772 0.33555 0.33733 0.34167 0.34267 0.34541 0.35445 0.35693 0.36160 0.36306 0.37223 0.38324 0.39019 0.39461 0.40180 0.40578 0.40959 0.43195 0.45217 0.45529 0.46539 0.47268 0.47860 0.48481 0.48748 0.49698 0.51435 0.53235 0.54386 0.54981 0.55980 0.58486 0.58867 0.59321 0.60378 0.61512 0.61962 0.63207 0.64634 0.65826 0.67847 0.68731 0.70098 0.70799 0.72934 0.75999 0.77152 0.77425 0.78824 0.81690 0.82528 0.83553 0.85540 0.86354 0.89170 0.90585 0.90999 0.92189 0.94017 0.95757 0.95927 0.96429 0.99494 1.00646 1.02632 1.04856 1.07774 1.08760 1.11897 1.13401 1.14779 1.16558 1.17335 1.19371 1.21330 1.23287 1.25185 1.30423 1.39169 1.45722 1.59234 1.67619 1.68423 1.77493 5.86279 5.89798 5.92895 8.85860 22.19947 22.40989 22.48110 22.48748 22.54349 22.55178 22.56516 22.59889 22.62623 22.67682 22.68082 22.68720 22.70261 22.76232 22.76936 41.45261 41.52230 41.52849 41.55715 217.76966 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 Cl O O O O C C C C C C C C C C C C C C C H H H H H H H 0.034097 -0.189345 -0.165744 -0.403176 -0.212630 0.046657 0.415194 0.321243 0.250272 -0.159391 -0.175153 0.304196 -0.337118 -0.375603 -0.366386 -0.376670 -0.225189 -0.226035 -0.222885 0.057788 0.291975 0.294703 0.270705 0.273251 0.244406 0.244244 0.386596 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 Cl O O O O C C C C C C C C C C C C C C C 0.034097 -0.189345 -0.165744 -0.016581 -0.212630 0.046657 0.415194 0.321243 0.250272 -0.159391 -0.175153 0.304196 -0.337118 -0.083629 -0.071683 -0.105965 0.048062 0.018371 0.021359 0.057788 0.00000 -6.26804220e-01 -2.91135254e-01 5.78951665e-01 2.67349095e+02 2.82981771e+00 2.36437668e+02 -5.41595319e+00 3.98335648e+00 7.83412633e+01 -9.1631 -0.0010 0.0015 0.0018 3.3894 7.2395 23.9299 29.0848 67.5864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7458 29.0683 67.5845 97.5249 118.5685 138.0011 175.0870 181.7976 200.1894 248.1995 263.6582 286.3614 312.8949 349.5912 377.3864 392.4681 400.6184 417.6899 431.0162 472.9775 488.5094 500.9478 544.3234 588.1451 610.3894 636.0777 652.3000 668.0791 683.5206 714.8586 732.0440 753.9253 786.9735 811.1660 827.5448 844.9537 859.3708 910.4261 931.7409 967.7899 974.4822 999.0436 1017.1513 1024.3224 1040.6734 1088.3526 1124.9408 1157.7955 1171.8310 1178.3639 1197.8125 1244.9562 1273.3401 1304.9581 1317.2846 1367.9845 1376.1159 1404.3978 1432.4623 1444.9388 1472.7490 1536.8242 1542.9814 1570.6782 1574.1889 1601.1551 1611.5126 1645.1238 3140.4586 3154.9055 3157.6952 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