Gaussian 09 GINC-KIMIK2075 CBGUSER 000186394 EM64L-G09RevD.01 9-Oct-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 338.03651599999984 0 1 AuxInfo=1/0/N:20,18,19,10,21,9,17,13,11,12,15,14,16,2,1,3,4,6,5,7,8/E:(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s8s9;s3s9;s4s9;s8;s5s12;s6s11;s7s14s15;s1s13;s13;s17;s18;s2s19s20;s10;s10;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-896.inp" -scrdir="/scratch/" chk=000186394.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 000186394 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 35 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 9 9 10 10 11 12 13 13 14 15 17 18 18 19 19 20 20 17 21 11 12 14 15 16 10 13 10 11 12 22 23 15 14 17 18 16 16 19 20 24 21 25 21 26 1.7087 1.7212 1.3259 1.329 1.3283 1.3281 1.3255 1.448 1.3803 1.5031 1.4064 1.4028 1.1045 1.1138 1.4041 1.4038 1.4141 1.3989 1.4029 1.4029 1.3917 1.3987 1.0881 1.4012 1.0926 1.3964 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 8 8 8 9 9 22 3 3 9 4 4 9 8 8 17 5 5 12 6 6 11 7 7 14 1 1 13 13 13 20 17 17 21 18 18 21 2 2 19 8 9 9 9 10 10 10 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 21 21 21 13 11 12 12 9 22 23 22 23 23 9 15 15 9 14 14 17 18 18 12 16 16 11 16 16 14 15 15 13 19 19 20 24 24 21 25 25 21 26 26 19 20 20 118.3289 120.1935 122.4595 117.3384 109.7865 110.6499 100.6947 113.7866 111.318 109.8418 118.877 119.346 121.7768 119.4653 118.6392 121.8949 113.2418 125.8455 120.8702 120.1672 120.1204 119.7123 120.2511 120.0245 119.7242 120.1807 120.2672 119.5521 119.2429 120.6168 120.1379 119.063 120.9325 120.0037 118.2726 120.7586 120.9672 119.4813 120.1214 120.3972 118.7111 119.1284 122.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 11 11 11 12 12 12 10 10 12 12 10 10 11 11 3 3 9 9 4 4 9 9 8 8 18 18 8 8 17 17 5 5 12 12 6 6 11 11 1 1 13 13 13 13 24 24 17 17 25 25 18 18 26 26 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 22 23 17 18 8 22 23 8 22 23 3 15 3 15 4 14 4 14 6 16 6 16 5 16 5 16 1 19 1 19 20 24 20 24 7 15 7 15 7 14 7 14 21 25 21 25 21 26 21 26 2 20 2 20 2 19 2 19 79.2153 -47.201 -163.3249 -160.0725 22.2973 26.7805 151.4015 -83.8352 -154.3193 -29.6983 95.065 -0.8172 179.3686 -179.7726 0.4132 0.6348 -179.0996 179.5647 -0.1697 -0.0298 179.8348 179.7835 -0.3519 0.2076 -179.8697 179.9441 -0.1332 4.3053 -176.2574 -177.9326 1.5047 176.3576 -3.3162 -1.1055 179.2208 0.058 -179.8755 -179.8648 0.2017 -0.0341 179.8993 -179.899 0.0344 178.5304 -1.023 -0.899 179.5475 0.1406 -179.7675 179.8174 -0.0907 -179.8098 -0.0637 -0.2573 179.4888 -179.806 0.4489 0.1018 -179.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 10440 NPrTT= 53755 LenC2= 8695 LenP2D= 27849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.61D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00647 0.01475 0.01917 0.01997 0.02017 0.02025 0.02039 0.02043 0.02046 0.02049 0.02067 0.02075 0.02101 0.02108 0.02118 0.02123 0.02139 0.02150 0.02527 0.02959 0.06989 0.08029 0.12745 0.14292 0.15991 0.16002 0.16073 0.22034 0.22700 0.23870 0.24183 0.24513 0.24838 0.24966 0.24989 0.24999 0.25000 0.25000 0.25012 0.25030 0.25339 0.26219 0.28041 0.29768 0.32172 0.33352 0.34124 0.34410 0.34608 0.34627 0.35263 0.35657 0.40638 0.41304 0.41747 0.42293 0.44649 0.44847 0.44862 0.45291 0.45741 0.46028 0.46223 0.48409 0.48812 0.54867 0.57812 0.59502 0.59957 0.60401 0.61493 RFO step: Lambda=-1.39354907D-06. 1 2 3 0.00224086 0.00000224 0.00000000 0.00000112 0.00000049 0.00000049 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 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 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 3.41985 3.43868 2.62565 2.64502 2.62042 2.61879 2.61560 2.78784 2.64900 2.87262 2.67164 2.66342 2.08616 2.08102 2.66023 2.66075 2.68549 2.67568 2.66041 2.66397 2.65548 2.67084 2.06496 2.66361 2.06527 2.65559 2.06607 2.08906 2.10933 2.13929 2.03455 1.96016 1.94376 1.79127 1.93505 1.92517 1.90293 2.08519 2.06525 2.13264 2.08499 2.05633 2.14182 2.02211 2.19091 2.06986 2.10752 2.09626 2.07940 2.10613 2.09101 2.08601 2.09597 2.09541 2.09176 2.08702 2.07607 2.12009 2.10533 2.11305 2.06479 2.06901 2.09865 2.11552 2.08090 2.09641 2.10588 2.07390 2.08810 2.12119 1.32918 -0.85306 -2.88672 -3.02697 0.14182 1.09995 -2.99622 -0.88658 -2.04869 0.13832 2.24796 0.02891 -3.12821 -3.10604 0.02003 -0.02237 3.13049 3.11246 -0.01787 -0.01418 3.11836 -3.14042 -0.00788 0.01495 -3.12701 -3.13773 0.00349 0.02478 -3.11607 3.14116 0.00031 3.11521 -0.01982 0.00150 -3.13354 0.00011 -3.13237 -3.14111 0.00959 -0.00733 3.12516 -3.13995 -0.00746 3.14040 -0.00075 -0.00193 3.14011 -0.00164 3.14095 3.13358 -0.00702 -3.13823 0.00180 0.00291 -3.14025 3.13997 -0.00004 -0.00262 3.14055 0.00010 0.00007 0.00014 0.00015 0.00004 0.00009 0.00003 -0.00028 -0.00015 -0.00012 -0.00021 0.00008 0.00000 0.00001 0.00003 -0.00007 -0.00010 0.00002 0.00011 -0.00002 0.00007 0.00007 0.00007 0.00003 -0.00006 -0.00001 -0.00003 -0.00055 -0.00017 0.00015 0.00002 -0.00012 0.00002 0.00008 0.00000 -0.00002 0.00003 -0.00015 0.00011 0.00004 -0.00007 0.00007 0.00000 0.00016 -0.00020 0.00005 0.00002 0.00000 -0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00000 0.00008 -0.00006 -0.00002 0.00008 -0.00015 0.00007 0.00008 -0.00003 0.00002 0.00001 -0.00004 -0.00008 0.00012 -0.00005 0.00002 -0.00008 0.00002 0.00003 0.00005 -0.00001 0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00007 0.00003 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00013 0.00010 0.00005 0.00011 -0.00005 -0.00002 -0.00004 -0.00052 -0.00009 0.00007 -0.00016 -0.00009 0.00005 0.00008 -0.00004 -0.00013 -0.00019 0.00003 0.00003 -0.00011 -0.00010 -0.00004 -0.00003 -0.00008 -0.00003 -0.00010 -0.00002 -0.00049 -0.00027 0.00030 -0.00003 -0.00034 -0.00016 0.00032 0.00017 -0.00017 0.00020 -0.00019 0.00011 0.00008 -0.00019 0.00016 0.00003 -0.00003 0.00002 0.00002 0.00007 -0.00005 -0.00002 -0.00001 0.00007 -0.00006 -0.00005 0.00005 0.00001 -0.00020 -0.00002 0.00022 -0.00012 0.00009 0.00003 -0.00032 0.00013 0.00020 -0.00006 0.00003 0.00003 -0.00012 -0.00016 0.00027 0.00194 0.00209 0.00176 -0.00181 -0.00223 0.00102 0.00068 0.00093 0.00081 0.00047 0.00072 -0.00035 -0.00061 -0.00015 -0.00041 0.00166 0.00054 0.00146 0.00034 -0.00012 -0.00006 0.00014 0.00020 -0.00085 -0.00115 0.00025 -0.00005 -0.00029 -0.00058 0.00010 -0.00019 0.00046 0.00082 0.00003 0.00039 -0.00030 -0.00048 -0.00001 -0.00018 0.00000 0.00017 -0.00007 0.00011 -0.00008 -0.00017 0.00020 0.00012 0.00011 0.00017 -0.00024 -0.00018 -0.00011 -0.00006 -0.00003 0.00002 -0.00004 -0.00009 -0.00010 -0.00015 0.00006 0.00003 0.00015 0.00011 0.00017 0.00020 0.00014 0.00014 -0.00003 -0.00019 -0.00016 0.00031 -0.00005 -0.00002 0.00003 -0.00002 0.00005 0.00000 0.00010 0.00001 0.00017 0.00013 0.00009 0.00004 -0.00011 0.00006 -0.00005 -0.00056 0.00003 0.00006 -0.00010 0.00050 0.00002 -0.00032 -0.00008 -0.00028 0.00015 -0.00011 0.00006 0.00006 0.00005 -0.00011 0.00005 0.00046 -0.00049 0.00002 -0.00004 0.00006 -0.00002 -0.00010 0.00003 0.00007 0.00010 -0.00004 -0.00006 -0.00001 -0.00010 0.00012 -0.00005 -0.00021 0.00025 -0.00022 0.00013 0.00009 -0.00003 0.00000 0.00002 -0.00007 -0.00009 0.00016 -0.00379 -0.00407 -0.00408 0.00394 0.00478 0.00031 0.00064 0.00059 -0.00040 -0.00007 -0.00012 -0.00125 -0.00082 -0.00058 -0.00015 0.00035 0.00091 -0.00033 0.00022 -0.00003 0.00038 -0.00045 -0.00005 0.00025 0.00044 -0.00030 -0.00010 0.00049 0.00043 -0.00030 -0.00036 -0.00036 0.00004 0.00049 0.00090 0.00043 0.00009 0.00024 -0.00011 0.00024 0.00058 -0.00017 0.00018 -0.00009 0.00013 -0.00003 0.00019 -0.00023 0.00005 -0.00062 -0.00035 0.00013 0.00031 -0.00010 0.00009 0.00000 -0.00018 -0.00028 -0.00046 0.00019 0.00013 0.00019 0.00021 0.00012 0.00018 0.00010 -0.00038 -0.00012 -0.00012 -0.00032 0.00022 0.00000 0.00006 -0.00001 -0.00016 -0.00014 0.00003 0.00013 -0.00010 0.00007 0.00009 0.00007 -0.00003 -0.00014 -0.00004 -0.00008 -0.00105 -0.00024 0.00036 -0.00013 0.00015 -0.00014 0.00000 0.00009 -0.00045 0.00035 -0.00030 0.00017 0.00014 -0.00013 0.00005 0.00008 0.00042 -0.00047 0.00004 0.00003 0.00001 -0.00004 -0.00011 0.00011 0.00001 0.00004 0.00001 -0.00005 -0.00021 -0.00012 0.00033 -0.00017 -0.00012 0.00028 -0.00054 0.00025 0.00029 -0.00009 0.00004 0.00005 -0.00018 -0.00025 0.00043 -0.00185 -0.00198 -0.00232 0.00213 0.00255 0.00133 0.00132 0.00152 0.00041 0.00040 0.00060 -0.00160 -0.00143 -0.00073 -0.00056 0.00202 0.00144 0.00113 0.00056 -0.00015 0.00032 -0.00032 0.00016 -0.00061 -0.00071 -0.00005 -0.00015 0.00019 -0.00015 -0.00020 -0.00055 0.00010 0.00086 0.00052 0.00129 0.00013 -0.00039 0.00023 -0.00029 0.00023 0.00075 -0.00023 0.00028 -0.00018 -0.00004 0.00017 0.00031 -0.00012 0.00022 -0.00087 -0.00053 0.00002 0.00025 -0.00012 0.00011 -0.00004 -0.00028 -0.00038 -0.00062 3.42004 3.43881 2.62585 2.64523 2.62054 2.61898 2.61570 2.78746 2.64888 2.87249 2.67132 2.66364 2.08617 2.08107 2.66022 2.66060 2.68536 2.67571 2.66054 2.66387 2.65555 2.67093 2.06503 2.66358 2.06513 2.65555 2.06599 2.08801 2.10909 2.13966 2.03442 1.96031 1.94362 1.79127 1.93514 1.92472 1.90328 2.08489 2.06542 2.13278 2.08486 2.05638 2.14190 2.02253 2.19044 2.06990 2.10755 2.09628 2.07936 2.10602 2.09112 2.08602 2.09602 2.09542 2.09171 2.08681 2.07596 2.12042 2.10516 2.11293 2.06507 2.06847 2.09890 2.11581 2.08081 2.09644 2.10593 2.07372 2.08785 2.12162 1.32732 -0.85504 -2.88904 -3.02484 0.14437 1.10128 -2.99490 -0.88506 -2.04828 0.13872 2.24856 0.02731 -3.12964 -3.10678 0.01946 -0.02035 3.13194 3.11359 -0.01731 -0.01434 3.11868 -3.14074 -0.00772 0.01435 -3.12772 -3.13778 0.00334 0.02497 -3.11622 3.14096 -0.00024 3.11531 -0.01896 0.00202 -3.13225 0.00024 -3.13275 -3.14088 0.00930 -0.00709 3.12591 -3.14018 -0.00718 3.14022 -0.00078 -0.00176 3.14042 -0.00176 3.14117 3.13271 -0.00755 -3.13821 0.00205 0.00279 -3.14013 3.13993 -0.00032 -0.00300 3.13993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000083 0.008825 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310666e-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 1 2 3 4 5 6 7 8 8 9 9 9 10 10 11 12 13 13 14 15 17 18 18 19 19 20 20 17 21 11 12 14 15 16 10 13 10 11 12 22 23 15 14 17 18 16 16 19 20 24 21 25 21 26 1.8097 1.8197 1.3894 1.3997 1.3867 1.3858 1.3841 1.4753 1.4018 1.5201 1.4138 1.4094 1.1039 1.1012 1.4077 1.408 1.4211 1.4159 1.4078 1.4097 1.4052 1.4133 1.0927 1.4095 1.0929 1.4053 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 10 11 8 8 8 9 9 22 3 3 9 4 4 9 8 8 17 5 5 12 6 6 11 7 7 14 1 1 13 13 13 20 17 17 21 18 18 21 2 2 19 8 9 9 9 10 10 10 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 21 21 21 13 11 12 12 9 22 23 22 23 23 9 15 15 9 14 14 17 18 18 12 16 16 11 16 16 14 15 15 13 19 19 20 24 24 21 25 25 21 26 26 19 20 20 119.694 120.8555 122.5725 116.5709 112.3088 111.3691 102.6324 110.8705 110.3043 109.03 119.4726 118.3302 122.1914 119.4611 117.8188 122.7171 115.8583 125.5299 118.5941 120.7519 120.1071 119.141 120.6724 119.8062 119.5194 120.0905 120.0584 119.8491 119.5775 118.9503 121.4722 120.6263 121.0687 118.304 118.5455 120.244 121.2105 119.2268 120.1152 120.658 118.8258 119.6391 121.535 -DE/DX = -0.0005|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 13 13 13 10 10 11 11 11 12 12 12 10 10 12 12 10 10 11 11 3 3 9 9 4 4 9 9 8 8 18 18 8 8 17 17 5 5 12 12 6 6 11 11 1 1 13 13 13 13 24 24 17 17 25 25 18 18 26 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 22 23 17 18 8 22 23 8 22 23 3 15 3 15 4 14 4 14 6 16 6 16 5 16 5 16 1 19 1 19 20 24 20 24 7 15 7 15 7 14 7 14 21 25 21 25 21 26 21 26 2 20 2 20 2 19 2 76.1563 -48.8768 -165.3969 -173.4327 8.1258 63.0228 -171.6708 -50.7971 -117.3814 7.9251 128.7988 1.6562 -179.2334 -177.963 1.1474 -1.2815 179.3641 178.3306 -1.0238 -0.8127 178.6688 -179.9328 -0.4513 0.8568 -179.1642 -179.7788 0.2001 1.4199 -178.5375 179.9753 0.0179 178.4885 -1.1358 0.0858 -179.5385 0.0066 -179.4713 -179.9725 0.5496 -0.4197 179.0584 -179.9057 -0.4277 179.9316 -0.0427 -0.1107 179.915 -0.0937 179.9634 179.5408 -0.4021 -179.8072 0.1032 0.1668 -179.9228 179.9073 -0.0024 -0.1502 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.03651599999984 AuxInfo=1/0/N:20,18,19,10,21,9,17,13,11,12,15,14,16,2,1,3,4,6,5,7,8/E:(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s8s9;s3s9;s4s9;s8;s5s12;s6s11;s7s14s15;s1s13;s13;s17;s18;s2s19s20;s10;s10;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383035 0.000000 2.892887 6.796053 0.000000 6.771853 8.170465 4.710293 0.000000 8.015457 9.333909 5.445167 2.708373 0.000000 5.165655 8.154927 2.723038 5.447489 4.731661 0.000000 7.399971 9.332092 4.722447 4.715477 2.735803 2.735513 0.000000 2.804209 5.858543 2.392911 4.204421 6.017934 4.931099 6.297161 0.000000 4.606539 7.103630 2.353163 2.359650 3.658256 3.661525 4.165981 2.414486 0.000000 4.178513 6.772902 2.806202 2.865418 4.915891 4.891584 5.668846 1.448000 1.503144 0.000000 4.062037 7.116279 1.325930 3.618530 4.119247 2.369455 3.639615 2.769547 1.406449 2.522695 0.000000 5.961772 7.812712 3.610514 1.328973 2.368385 4.118648 3.638572 3.702120 1.402767 2.547654 2.399575 0.000000 2.698114 4.486708 3.020656 4.687886 6.374597 5.273953 6.608038 1.380276 3.107281 2.428725 3.362972 4.218715 0.000000 6.719764 8.465452 4.116915 2.350608 1.328285 3.637561 2.365308 4.831318 2.453470 3.842146 2.791005 1.403845 5.244424 0.000000 5.089573 7.816395 2.356811 4.119420 3.638498 1.328072 2.366341 4.151991 2.455537 3.825572 1.404139 2.790604 4.574939 2.424349 0.000000 6.349404 8.466147 3.632654 3.629567 2.366977 2.365662 1.325507 5.012466 2.840476 4.343358 2.427566 2.427156 5.392568 1.402871 1.402881 0.000000 1.708681 3.977211 3.234158 5.990292 7.401142 5.415024 7.183269 2.333479 4.154005 3.649567 3.970465 5.353000 1.414059 6.205586 5.046041 6.074903 0.000000 4.005375 3.993276 4.107477 4.427523 6.198888 5.980095 6.827798 2.474583 3.511550 2.927181 4.077171 4.236909 1.398909 5.265622 5.133903 5.652342 2.446724 0.000000 2.697927 2.691285 4.431022 6.893544 8.184396 6.248353 7.927315 3.628497 5.255926 4.838067 5.066519 6.309301 2.431612 7.068829 5.970533 6.918905 1.391748 2.830783 0.000000 4.512083 2.693056 5.098017 5.583802 7.108502 6.736729 7.598725 3.716120 4.758407 4.315281 5.144037 5.388320 2.411284 6.252544 6.037630 6.543307 2.804018 1.398703 2.448709 0.000000 3.984029 1.721227 5.213603 6.695279 8.032102 6.844784 8.101030 4.138336 5.480784 5.077565 5.546995 6.299595 2.765496 7.067245 6.394667 7.109323 2.397410 2.414295 1.401159 1.396418 0.000000 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3.331033 3.313685 4.539362 4.158943 4.867500 4.412421 3.982909 5.711192 5.386817 6.094741 1.795603 0.000000 4.988080 4.953378 5.010127 2.339980 4.608790 6.391824 6.241912 2.802022 3.014750 2.677750 4.252194 2.888778 2.189928 4.040987 5.116503 5.025749 3.441534 1.092732 3.925173 2.157819 3.411926 2.195224 3.729323 0.000000 2.902980 2.928417 6.700884 7.154648 8.645195 8.272999 9.130721 4.563521 6.427305 5.900128 6.786975 7.014753 3.453454 7.832529 7.622310 8.106060 2.171666 3.925638 1.092893 3.449057 2.185782 6.153834 6.582238 5.018060 0.000000 5.719233 2.933572 7.002775 4.358473 5.936236 8.077230 7.639820 4.675581 5.256340 5.038379 6.276989 4.951526 3.447202 5.721638 6.913707 6.662322 3.909554 2.177961 3.446370 1.093316 2.176469 4.627046 6.084487 2.480091 4.352798 0.000000 0.3482880 0.1424477 0.1196617 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= 220 220 222 222 222 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 10440 NPrTT= 53755 LenC2= 8596 LenP2D= 27396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.65D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 224 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1991.29350917638 -1991.32872974073 -0.035220564354 -1991.46919506792 -0.140465327187 -1991.47161752184 -0.002422453921 -1991.49492128815 -0.023303766306 -1991.49542629083 -0.000505002678 -1991.49552662813 -0.000100337307 -1991.49553026381 -0.000003635678 -1991.49566299357 -0.000132729761 -1991.49566317865 -0.000000185077 -1991.49566317449 0.000000004157 -1991.49566352199 -0.000000347501 -1991.49566353380 -0.000000011813 -1991.49566353524 -0.000000001431 -1991.49566353528 -0.000000000044 -1991.49566353530 -0.000000000020 -1991.49566353526 0.000000000043 -1991.49566354 17 1.985785937888e+03 -8.644796551674e+03 2.699393463838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 402653184 MDV= 11402102 LenX= 11402102 LenY= 11345965 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.47303411e-02 -5.28957072e-01 -8.95411078e-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 17 17 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.011248581 -0.022077400 0.041651685 -0.036200882 0.030950682 0.003958425 -0.009435906 -0.011407509 0.049314421 -0.011751446 -0.017568670 -0.053162479 0.025809656 0.019628659 -0.040681326 0.011032288 0.016369423 0.047065620 0.036574265 0.035974609 0.007084300 -0.007330984 -0.013899314 -0.007183110 0.004468896 0.004926254 -0.004311558 0.000065491 -0.017924910 0.002886431 0.019683509 0.013945760 -0.035555766 0.008034749 0.013733199 0.046090471 -0.000240199 -0.000968495 0.007324924 -0.021244610 -0.016156508 0.032450028 -0.009739154 -0.013797557 -0.038133283 -0.031581294 -0.031102880 -0.006425339 -0.013071876 0.015381698 -0.028235029 0.002505601 -0.001079727 -0.002785139 -0.003118997 0.002462408 0.003373232 -0.001657753 0.003766787 -0.008126472 0.019229528 -0.017003629 -0.002003018 0.006175316 -0.001157037 -0.002698298 0.001072721 0.005379520 -0.007747718 0.000418828 0.000369044 -0.003712913 0.000005545 0.000190785 0.000302523 -0.000951870 0.001064806 -0.000740612 0.053162479 0.019992619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1991.53471405553 -1991.53485831184 -0.000144256317 -1991.53485669688 0.000001614962 -1991.53467687427 0.000179822618 -1991.53467740492 -0.000000530657 -1991.53467714342 0.000000261498 -1991.53467775458 -0.000000611160 -1991.53467776205 -0.000000007466 -1991.53467776235 -0.000000000296 -1991.53467776254 -0.000000000194 -1991.53467776253 0.000000000005 -1991.53467776 11 1.984252280034e+03 -8.511225949460e+03 2.633323582719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 402653184 MDV= 11402102 LenX= 11402102 LenY= 11345965 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715229 -100.714416 -24.337526 -24.335766 -24.333477 -24.331328 -24.327309 -18.826376 -10.061834 -10.058362 -10.057389 -10.056141 -10.055421 -10.006933 -10.000811 -9.992619 -9.986278 -9.982733 -9.943455 -9.940775 -9.940367 -9.194051 -9.193394 -7.020260 -7.019312 -7.006058 -7.005297 -7.005280 -7.005039 -1.177813 -1.171706 -1.166264 -1.159639 -1.155416 -1.003908 -0.869895 -0.836283 -0.801653 -0.777324 -0.764906 -0.751181 -0.708592 -0.699981 -0.667721 -0.632665 -0.623711 -0.586057 -0.567002 -0.559259 -0.552503 -0.534405 -0.513755 -0.513390 -0.503815 -0.490710 -0.485190 -0.470330 -0.457436 -0.454796 -0.449549 -0.439391 -0.429327 -0.420604 -0.416824 -0.412391 -0.406834 -0.396648 -0.391774 -0.390808 -0.380370 -0.374698 -0.368607 -0.360700 -0.356648 -0.341172 -0.336411 -0.315669 -0.308879 -0.281579 -0.280191 -0.277245 -0.274470 -0.268023 -0.245220 -0.216389 -0.107040 -0.093132 -0.084882 -0.069530 -0.056498 -0.043943 -0.017423 -0.007949 0.011640 0.019628 0.063365 0.066316 0.072155 0.082867 0.091579 0.104779 0.121090 0.124421 0.132885 0.139244 0.163820 0.179093 0.190399 0.195527 0.200818 0.208870 0.225074 0.229303 0.233810 0.247175 0.253442 0.265563 0.270362 0.273653 0.279478 0.298900 0.311522 0.313208 0.321023 0.322333 0.330915 0.335585 0.337445 0.343106 0.351803 0.357039 0.359682 0.362865 0.367171 0.376049 0.383933 0.387585 0.394444 0.403801 0.410739 0.429709 0.445736 0.457576 0.475717 0.490168 0.494045 0.504377 0.505495 0.508269 0.512718 0.530409 0.560008 0.577879 0.589279 0.599090 0.614886 0.641091 0.658266 0.677448 0.687358 0.708196 0.722930 0.731181 0.749265 0.768490 0.790518 0.800486 0.804466 0.818456 0.826162 0.835168 0.858290 0.871436 0.874001 0.886521 0.901842 0.915709 0.944241 0.957335 0.968524 0.971758 0.980485 0.990416 1.005944 1.014944 1.026346 1.046278 1.054550 1.077614 1.089453 1.099511 1.106681 1.119332 1.133031 1.150453 1.200079 1.239714 1.286713 1.306953 1.365757 1.432300 1.788219 1.803086 1.865351 1.906221 1.939653 1.980305 5.860369 5.871139 5.890691 5.896929 5.902353 5.907813 8.760339 8.850159 22.149264 22.228062 22.429185 22.444169 22.482648 22.521986 22.543816 22.548570 22.575403 22.611792 22.656400 22.693407 22.752497 41.538576 52.893342 52.922812 52.944646 52.957230 52.975178 217.654462 217.761313 137.016892 137.016895 37.167331 37.167359 37.167392 37.167374 37.167195 29.115704 15.955791 15.955822 15.955561 15.955525 15.955884 15.958271 15.956329 15.953601 15.955482 15.956531 15.954141 15.954732 15.954690 21.398379 21.398133 20.478766 20.478937 20.497821 20.497747 20.498462 20.497679 3.527212 3.601518 3.652604 3.758915 3.780622 2.518517 1.746460 1.856997 2.517738 1.999885 2.356579 2.194308 1.990189 1.992804 2.084342 2.217971 2.003779 1.594942 1.736424 2.278820 2.147325 2.783541 1.962648 2.743583 2.492229 1.799565 2.244874 1.568785 1.774461 2.122924 2.172460 2.108807 1.730621 2.612865 2.200544 2.735380 1.747854 3.022457 2.097554 2.901776 3.129466 2.690003 2.078945 2.974830 1.689416 2.333685 1.772125 2.130531 1.968374 2.383626 2.045384 2.067712 2.448184 2.249060 1.670832 1.958660 1.980095 2.107755 2.970376 1.497754 1.766642 2.694235 2.807905 2.761363 2.867941 2.445091 2.943480 2.686726 2.289984 2.439325 1.809826 2.089056 1.859802 1.471929 1.719164 1.521384 1.630690 1.199201 1.763636 1.869973 1.681418 1.538168 1.865436 1.509109 1.804112 1.667520 1.671941 1.392361 1.901803 1.535984 1.598668 1.421848 1.795836 1.800157 2.022499 2.243730 2.156186 2.242807 2.026521 2.563219 2.206689 1.652070 1.631015 1.620848 1.775162 2.107403 1.866306 1.800100 2.337969 2.035167 2.106743 1.787400 1.764401 1.939870 2.024457 1.792482 2.409935 2.469749 3.296843 2.790740 2.564645 2.813940 2.397261 2.065071 2.522236 2.719494 2.267940 3.069938 3.085591 2.911544 3.107608 2.555077 2.470663 2.660599 2.850716 2.883755 3.011397 3.045697 3.020267 3.089206 2.966879 2.974685 2.911448 2.906084 2.978136 3.041583 3.037148 3.257236 3.170694 3.033676 3.017733 3.118028 3.029736 3.072171 3.135273 3.082327 3.075663 3.183016 3.130789 3.090965 3.251793 3.235171 3.139927 3.307076 3.167922 3.090300 3.286047 3.050984 3.188788 3.046603 3.556197 3.078931 5.605556 6.090433 6.391553 6.433396 6.464820 6.503981 16.518896 16.516618 16.537828 16.561196 16.562837 16.525751 34.833993 34.895719 57.405176 57.406778 57.405052 57.406576 57.405299 57.402014 57.400146 57.400339 57.390258 57.395253 57.396027 57.387309 57.383801 105.841049 135.439701 135.437099 135.434443 135.431502 135.428506 561.872845 561.990358 1.984252280034D+03 PT2802S Mon Oct 9 14:19:26 2017 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 Cl Cl F F F F F O C C C C C C C C C C C 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228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97481 1.00996 1.09336 0.92340 1.80301 1.79786 1.78639 0.22725 0.22783 0.22858 0.92720 0.85962 0.71551 0.95298 0.86900 0.64192 0.74384 1.22402 0.97463 1.01034 1.08924 0.92814 1.79036 1.79390 1.80320 0.22842 0.22826 0.22725 0.76418 0.80801 0.92938 0.73154 0.80329 0.96656 1.13101 0.86127 1.03123 0.91564 1.41723 1.28881 1.20545 0.48364 0.42717 0.37558 1.13099 0.86129 1.02802 0.92032 1.31169 1.41308 1.18880 0.44788 0.48686 0.37504 1.13101 0.86126 1.03145 0.91767 1.41500 1.29609 1.19872 0.48344 0.42672 0.37903 1.13101 0.86126 1.03153 0.91809 1.30238 1.41528 1.19199 0.43261 0.47982 0.37511 1.13101 0.86126 1.03186 0.91808 1.25373 1.22441 1.43112 0.41048 0.39466 0.48088 1.13235 0.85930 0.94759 0.90832 1.05633 1.19065 1.17661 0.25670 0.36362 0.34589 1.17428 0.81402 0.74906 0.38721 0.86842 0.87709 0.88141 0.09808 0.04127 -0.10999 1.17435 0.81414 0.74035 0.69121 0.80153 0.92712 0.87891 0.07890 0.16030 0.17009 1.17439 0.81394 0.77027 0.33477 0.90871 0.82462 0.78767 0.07804 0.09199 0.03347 1.17440 0.81393 0.76745 0.35602 0.83172 0.91634 0.77183 0.11560 0.09138 0.05659 1.17440 0.81401 0.77378 0.25011 0.80426 0.80989 0.93295 0.00387 0.09489 -0.16915 1.17432 0.81406 0.76559 0.30989 0.92163 0.84395 0.78030 0.15158 0.11548 0.04993 1.17433 0.81405 0.76618 0.31415 0.84664 0.92300 0.77450 0.12881 0.13679 0.06367 1.17435 0.81406 0.76797 0.32478 0.80701 0.79016 0.93945 0.10902 0.08916 0.05988 1.17442 0.81395 0.73888 0.72430 0.90933 0.85424 0.79145 0.13317 0.16145 -0.00364 1.17431 0.81414 0.74973 0.51312 0.88781 0.84654 0.90498 0.15165 0.15461 0.12025 1.17436 0.81406 0.75292 0.51326 0.87430 0.82982 0.92031 0.12662 0.09460 0.09117 1.17437 0.81409 0.75242 0.53352 0.85272 0.84414 0.92038 0.06129 0.17657 0.09903 1.17447 0.81403 0.74711 0.65463 0.79917 0.80912 0.93540 0.06067 0.11734 0.00115 0.51025 0.24823 0.50885 0.22217 0.51274 0.22414 0.50645 0.21013 0.51044 0.22788 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 Cl Cl F F F F F O C C C C C C C C C C C C C H H H H H -0.006522 -0.044540 -0.137013 -0.163984 -0.140388 -0.139106 -0.137492 -0.237366 0.219149 -0.436900 0.182133 0.104743 0.510978 0.073269 0.057872 0.124172 -0.297565 -0.317134 -0.191420 -0.228544 -0.113070 0.241512 0.268978 0.263129 0.283423 0.261685 0.00000 3.24361732e-01 -6.27698448e-01 -9.40060261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8244 -1.5955 -2.3894 2.9890 -142.1739 -132.9760 -136.7701 -4.7587 -0.6363 7.0897 -4.8672 4.3306 0.5365 -4.7587 -0.6363 7.0897 278.3277 -14.1211 -44.8615 93.6959 -26.7128 -17.7262 60.2195 4.1912 -25.8039 3.6196 -7591.4340 -1446.3115 -1927.2286 40.7153 339.4812 23.1980 349.3666 465.9370 339.3592 -1546.5361 -1502.1820 -570.8368 127.1288 179.0586 -17.8971 0 -1991.5346778 6.399E-9 1.013E-4 -3.6186347,3.2197323,0.3989024,-3.5379721,-0.4730805,5.2710311 C01 [X(C13H5Cl2F5O1)] 0.3243617 -0.6276984 -0.9400603 @ 0.000033883 -0.000044500 0.000078932 -0.000049368 0.000060756 -0.000018987 -0.000107378 -0.000119147 0.000083963 -0.000168528 -0.000010637 -0.000072311 0.000017489 0.000016943 -0.000034271 0.000026024 -0.000006138 0.000095126 0.000017207 0.000019116 -0.000002626 0.000070377 -0.000077196 -0.000106251 -0.000115553 -0.000061054 0.000123658 -0.000117248 0.000044084 0.000149889 -0.000061515 0.000074225 -0.000197614 0.000258882 0.000154963 0.000047620 0.000093661 -0.000025885 0.000188395 -0.000117571 -0.000095694 -0.000055993 0.000016140 0.000027144 -0.000146779 0.000048294 -0.000047149 0.000099963 0.000042325 0.000072387 -0.000317969 0.000100960 -0.000010796 -0.000046609 -0.000238797 0.000088136 0.000229843 -0.000110708 0.000127038 -0.000028601 0.000227093 -0.000152287 -0.000031572 -0.000006683 0.000027574 0.000003035 0.000055925 0.000026966 0.000032327 0.000043479 -0.000072323 -0.000043750 0.000042417 -0.000002019 -0.000047519 -0.000000808 -0.000014505 0.000018101 338.03651599999984 AuxInfo=1/0/N:20,18,19,10,21,9,17,13,11,12,15,14,16,2,1,3,4,6,5,7,8/E:(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s8s9;s3s9;s4s9;s8;s5s12;s6s11;s7s14s15;s1s13;s13;s17;s18;s2s19s20;s10;s10;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000186394 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H5Cl2F5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.03651599999984 0 1 AuxInfo=1/0/N:20,18,19,10,21,9,17,13,11,12,15,14,16,2,1,3,4,6,5,7,8/E:(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s8s9;s3s9;s4s9;s8;s5s12;s6s11;s7s14s15;s1s13;s13;s17;s18;s2s19s20;s10;s10;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1516.inp" -scrdir="/scratch/" chk=000186394-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 000186394 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 35 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000305 0.000102 0.027867 0.010499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.791615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.1153418624 236 548 236 85 85 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 26 26 26 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 0 338.03651599999984 AuxInfo=1/0/N:20,18,19,10,21,9,17,13,11,12,15,14,16,2,1,3,4,6,5,7,8/E:(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s8s9;s3s9;s4s9;s8;s5s12;s6s11;s7s14s15;s1s13;s13;s17;s18;s2s19s20;s10;s10;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550448 0.000000 4.568648 8.363564 0.000000 6.657111 7.056025 4.844655 0.000000 8.264376 8.370405 5.579579 2.770688 0.000000 6.699427 9.496214 2.774255 5.580043 4.839910 0.000000 8.283405 9.499662 4.821969 4.823366 2.797357 2.791851 0.000000 2.942605 6.037647 3.049001 3.951180 5.918888 5.361038 6.453230 0.000000 5.101711 7.290903 2.421205 2.426131 3.733647 3.732144 4.239802 2.487913 0.000000 4.396467 6.966171 2.878827 2.917015 4.998463 4.978632 5.759786 1.475259 1.520122 0.000000 5.154438 7.976792 1.389435 3.690365 4.190687 2.427452 3.700241 3.114828 1.413773 2.552248 0.000000 6.180645 7.325737 3.679806 1.399683 2.429399 4.180907 3.696200 3.581065 1.409424 2.569852 2.401632 0.000000 2.798826 4.640485 4.101653 4.032603 5.966344 6.013718 6.751321 1.401794 3.191466 2.488025 3.926540 3.890944 0.000000 7.113404 8.002114 4.192998 2.404377 1.386665 3.702569 2.419028 4.773023 2.472682 3.874572 2.804049 1.408009 5.004342 0.000000 6.224653 8.607349 2.401798 4.194390 3.706163 1.385806 2.420275 4.424871 2.470026 3.859358 1.407730 2.795148 5.028578 2.438208 0.000000 7.125776 8.614075 3.691516 3.692319 2.421432 2.418654 1.384117 5.111064 2.855687 4.375697 2.434050 2.427967 5.484633 1.407831 1.409715 0.000000 1.809706 4.093024 4.758847 5.400207 7.119636 6.646767 7.630313 2.392123 4.403918 3.756272 4.846443 5.169905 1.421103 6.148306 5.870839 6.450404 0.000000 4.109534 4.110453 4.989919 3.332147 5.342719 6.506147 6.647014 2.505330 3.418521 2.963245 4.438870 3.586746 1.415909 4.663201 5.352414 5.443097 2.439338 0.000000 2.776977 2.787693 6.022690 6.077508 7.666689 7.622644 8.328990 3.701601 5.475970 4.948949 5.971098 6.000202 2.465634 6.872576 6.842957 7.251124 1.405221 2.832757 0.000000 4.625928 2.795569 6.210034 4.329534 6.038459 7.500374 7.431610 3.776263 4.715132 4.374873 5.644138 4.694791 2.457905 5.572933 6.401200 6.364997 2.816241 1.413349 2.456321 0.000000 4.085686 1.819669 6.633206 5.610454 7.168591 7.992774 8.221643 4.218720 5.582659 5.175246 6.292531 5.779947 2.820829 6.602678 7.058663 7.194766 2.419580 2.431441 1.409521 1.405279 0.000000 5.027056 6.839157 3.957586 2.458400 4.979013 5.867474 6.248894 2.140548 2.173746 1.103950 3.460658 2.681127 2.740036 4.086621 4.640648 4.887556 4.112352 2.765160 5.135954 4.130239 5.120836 0.000000 4.669077 7.904538 2.733964 3.749014 5.715676 5.111513 6.226986 2.024764 2.164542 1.101226 2.803218 3.331034 3.313685 4.539362 4.158943 4.867501 4.412421 3.982908 5.711192 5.386817 6.094741 1.795604 0.000000 4.988081 4.953378 5.010128 2.339979 4.608789 6.391824 6.241911 2.802023 3.014750 2.677751 4.252195 2.888777 2.189929 4.040987 5.116503 5.025749 3.441534 1.092732 3.925174 2.157819 3.411927 2.195223 3.729323 0.000000 2.902981 2.928416 6.700884 7.154647 8.645195 8.272999 9.130721 4.563521 6.427305 5.900128 6.786975 7.014753 3.453454 7.832529 7.622310 8.106060 2.171665 3.925637 1.092893 3.449057 2.185782 6.153834 6.582238 5.018061 0.000000 5.719234 2.933573 7.002775 4.358472 5.936236 8.077230 7.639820 4.675582 5.256340 5.038379 6.276989 4.951526 3.447202 5.721637 6.913707 6.662323 3.909555 2.177961 3.446370 1.093316 2.176469 4.627046 6.084487 2.480091 4.352798 0.000000 C13H5Cl2F5O 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 0 338.03651599999984 AuxInfo=1/0/N:20,18,19,10,21,9,17,13,11,12,15,14,16,2,1,3,4,6,5,7,8/E:(9,10)(11,12)(16,17)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s8s9;s3s9;s4s9;s8;s5s12;s6s11;s7s14s15;s1s13;s13;s17;s18;s2s19s20;s10;s10;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3482879 0.1424477 0.1196617 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= 10440 NPrTT= 53755 LenC2= 8596 LenP2D= 27396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.65D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 224 224 224 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1991.34530199239 -1991.35827184831 -0.012969855915 -1991.50869777162 -0.150425923311 -1991.51308168393 -0.004383912308 -1991.53405746057 -0.020975776644 -1991.53434833892 -0.000290878348 -1991.53447193031 -0.000123591388 -1991.53447645558 -0.000004525266 -1991.53467363842 -0.000197182847 -1991.53467317041 0.000000468017 -1991.53467375606 -0.000000585659 -1991.53467399798 -0.000000241913 -1991.53467401306 -0.000000015079 -1991.53467401416 -0.000000001104 -1991.53467401429 -0.000000000133 -1991.53467401427 0.000000000027 -1991.53467401 16 1.984252245761e+03 -8.511225941689e+03 2.633323680051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 402653184 MDV= 11401722 LenX= 11401722 LenY= 11345585 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= 27966 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397726607. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.58D-14 1.23D-09 XBig12= 4.42D+02 9.20D+00. AX will form 78 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 1 Test12= 1.58D-14 1.23D-09 XBig12= 1.29D+02 2.03D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 2 Test12= 1.58D-14 1.23D-09 XBig12= 1.29D+00 2.05D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 3 Test12= 1.58D-14 1.23D-09 XBig12= 2.46D-03 5.75D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.58D-14 1.23D-09 XBig12= 6.35D-07 8.11D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 24 vectors produced by pass 5 Test12= 1.58D-14 1.23D-09 XBig12= 6.85D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.23D-09 XBig12= 2.17D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 417 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.037 8.755 187.574 5.777 -3.329 114.838 293.949 13.089 418.496 6.219 -18.812 223.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1830.900S Mon Oct 9 14:28:07 2017 -100.71523 -100.71442 -24.33752 -24.33576 -24.33347 -24.33133 -24.32730 -18.82639 -10.06183 -10.05836 -10.05738 -10.05613 -10.05540 -10.00693 -10.00082 -9.99262 -9.98629 -9.98274 -9.94346 -9.94078 -9.94037 -9.19405 -9.19340 -7.02026 -7.01931 -7.00606 -7.00530 -7.00528 -7.00504 -1.17781 -1.17170 -1.16626 -1.15963 -1.15541 -1.00391 -0.86990 -0.83629 -0.80166 -0.77732 -0.76491 -0.75117 -0.70859 -0.69998 -0.66772 -0.63266 -0.62371 -0.58606 -0.56700 -0.55926 -0.55250 -0.53440 -0.51376 -0.51338 -0.50381 -0.49070 -0.48519 -0.47033 -0.45744 -0.45479 -0.44955 -0.43939 -0.42933 -0.42060 -0.41682 -0.41239 -0.40684 -0.39664 -0.39178 -0.39080 -0.38037 -0.37469 -0.36861 -0.36069 -0.35665 -0.34117 -0.33641 -0.31567 -0.30888 -0.28158 -0.28019 -0.27724 -0.27447 -0.26802 -0.24522 -0.21639 -0.10703 -0.09312 -0.08489 -0.06954 -0.05650 -0.04395 -0.01741 -0.00795 0.01166 0.01963 0.06337 0.06632 0.07215 0.08287 0.09158 0.10478 0.12108 0.12443 0.13286 0.13924 0.16382 0.17907 0.19040 0.19554 0.20084 0.20891 0.22510 0.22933 0.23382 0.24718 0.25346 0.26556 0.27038 0.27366 0.27946 0.29889 0.31152 0.31321 0.32103 0.32234 0.33089 0.33560 0.33743 0.34313 0.35180 0.35708 0.35966 0.36288 0.36716 0.37607 0.38384 0.38757 0.39445 0.40380 0.41074 0.42971 0.44576 0.45762 0.47576 0.49011 0.49405 0.50436 0.50548 0.50827 0.51272 0.53042 0.56001 0.57788 0.58928 0.59909 0.61488 0.64109 0.65825 0.67744 0.68736 0.70824 0.72291 0.73119 0.74927 0.76850 0.79050 0.80050 0.80447 0.81849 0.82618 0.83516 0.85829 0.87144 0.87402 0.88651 0.90187 0.91571 0.94424 0.95732 0.96850 0.97174 0.98050 0.99045 1.00595 1.01495 1.02638 1.04627 1.05454 1.07763 1.08949 1.09955 1.10671 1.11933 1.13304 1.15046 1.20010 1.23972 1.28674 1.30695 1.36575 1.43229 1.78820 1.80309 1.86535 1.90621 1.93964 1.98033 5.86039 5.87115 5.89069 5.89693 5.90235 5.90781 8.76034 8.85016 22.14927 22.22805 22.42920 22.44418 22.48264 22.52199 22.54382 22.54857 22.57541 22.61178 22.65639 22.69342 22.75249 41.53857 52.89335 52.92282 52.94465 52.95724 52.97518 217.65446 217.76131 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 Cl Cl F F F F F O C C C C C C C C C C C C C H H H H H -0.006555 -0.044564 -0.137045 -0.164031 -0.140395 -0.139113 -0.137492 -0.237332 0.218736 -0.436798 0.182297 0.105002 0.510855 0.073311 0.057929 0.124145 -0.297620 -0.317002 -0.191416 -0.228599 -0.113001 0.241494 0.268974 0.263075 0.283440 0.261705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl F F F F F O C C C C C C C C C C C C C -0.006555 -0.044564 -0.137045 -0.164031 -0.140395 -0.139113 -0.137492 -0.237332 0.218736 0.073670 0.182297 0.105002 0.510855 0.073311 0.057929 0.124145 -0.297620 -0.053927 0.092024 0.033106 -0.113001 0.00000 4.57188415e-01 -3.05854645e-01 1.03944128e+00 1.85037256e+02 8.75499259e+00 1.87573729e+02 5.77745881e+00 -3.32877491e+00 1.14837668e+02 -4.4980 -3.2588 -0.0018 -0.0014 -0.0011 5.4608 14.3588 19.3968 37.6124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3348 19.3739 37.5984 72.8530 102.5381 114.2679 127.2647 152.8142 164.7888 171.7861 190.1711 215.5978 254.4097 258.2857 283.2819 289.6420 307.6709 315.3644 336.0052 363.8598 372.2374 386.9582 391.1088 426.6041 438.4435 453.8271 528.5555 541.8048 550.1762 570.6007 614.9311 632.2495 654.8681 678.6638 700.3385 708.0326 746.4990 792.3526 798.3902 863.9009 886.8226 913.3676 925.4542 955.7506 1022.6051 1032.3902 1069.2890 1079.7341 1088.4396 1153.6418 1209.6522 1232.5410 1250.9526 1259.1139 1350.0288 1364.4856 1373.3201 1382.8071 1386.3780 1454.2589 1460.5649 1464.3259 1478.9819 1572.2225 1591.7838 1605.5658 1624.7477 3034.6516 3104.9403 3165.5427 3179.8974 3184.0143 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