Gaussian 09 GINC-KIMIK2026 CBGUSER 000114447 EM64L-G09RevD.01 4-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 167.52609999999999 0 1 AuxInfo=1/0/N:9,11,5,7,8,10,6,1,3,4,2/CRV:5.3,6.3,9.1,10.1/rA:22ClOO1O1CCCC3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s6;s8;s2s4;s10;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17141.inp" -scrdir="/scratch/" chk=000114447.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 6 7 10 8 10 6 7 12 13 8 14 15 16 9 17 18 19 11 20 21 22 1.791 1.4564 1.382 1.2071 1.2076 1.5203 1.5269 1.1107 1.1166 1.538 1.1199 1.1063 1.1049 1.4932 1.0982 1.1032 1.1013 1.4873 1.1023 1.1017 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 12 1 1 1 5 5 8 2 2 2 5 5 15 3 3 6 8 8 8 17 17 18 2 2 4 10 10 10 20 20 21 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 12 13 12 13 13 5 8 14 8 14 14 5 15 16 15 16 16 6 9 9 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 117.9436 111.6283 110.9904 109.1093 110.1077 110.0797 104.6972 109.0071 109.047 106.9159 112.0755 111.0411 108.604 108.6055 101.6885 109.3175 113.0667 112.8173 110.6983 120.316 123.5255 116.138 113.3776 110.9375 111.2065 106.4365 107.9307 106.6033 121.6409 108.7583 129.5997 112.525 110.7845 110.7019 107.8511 107.6921 107.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 5 5 14 14 3 3 3 6 6 6 2 2 2 4 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 15 16 4 11 1 8 14 1 8 14 1 8 14 2 15 16 2 15 16 2 15 16 3 9 3 9 3 9 17 18 19 17 18 19 20 21 22 20 21 22 84.5903 -155.9502 -38.8863 0.9632 -179.3836 -58.9562 -179.7647 58.5757 64.2898 -56.5187 -178.1783 179.1571 58.3486 -63.311 -171.2464 76.6861 -49.8934 65.0076 -47.0599 -173.6394 -49.9211 -161.9886 71.4319 -145.6418 35.9491 -24.8565 156.7344 98.1901 -80.219 -139.4116 100.8893 -17.5758 38.941 -80.7581 160.7768 -1.3693 -122.1912 119.1905 178.2476 57.4257 -61.1927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 3909 LenP2D= 13089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.13D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00059 0.00129 0.00210 0.00405 0.00884 0.02210 0.02795 0.03477 0.03667 0.04471 0.04763 0.05226 0.05263 0.05696 0.06567 0.07119 0.07429 0.07559 0.08454 0.11122 0.11530 0.12305 0.13725 0.15042 0.15518 0.16000 0.16168 0.16401 0.16575 0.17173 0.18297 0.22105 0.22454 0.23937 0.24059 0.24922 0.25438 0.25758 0.28040 0.29767 0.30294 0.31557 0.31853 0.32074 0.32590 0.32955 0.33054 0.33193 0.33362 0.33394 0.33463 0.33526 0.33598 0.33855 0.34387 0.38124 0.48855 0.89836 1.00484 RFO step: Lambda=-1.80795740D-09. 1 2 0.00025133 0.00000005 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.63924 2.81645 2.65168 2.37585 2.36653 2.88155 2.90239 2.08503 2.09174 2.91932 2.08894 2.07908 2.08949 2.86987 2.08442 2.09039 2.08181 2.85663 2.08073 2.07906 2.08923 2.02513 1.96861 1.91907 1.86416 1.93218 1.90864 1.86716 1.92551 1.86408 1.78795 1.99534 1.96090 1.91632 1.91920 1.81911 1.89955 1.95293 1.94068 1.92805 2.08972 2.13688 2.05646 1.95776 1.90682 1.91154 1.86715 1.93092 1.88781 2.14556 1.92928 2.20825 1.93665 1.91439 1.90848 1.93084 1.88115 1.89139 1.46242 -2.72477 -0.66731 0.02556 -3.10214 -1.06877 3.11338 0.91432 1.09712 -1.00392 3.08021 3.11711 1.01607 -1.18299 -3.06672 1.20363 -0.96161 1.05781 -0.95503 -3.12027 -0.99516 -3.00800 1.10995 -2.22027 0.93851 -0.08536 3.07342 2.13679 -0.98761 -2.61596 1.59991 -0.46491 0.50795 -1.55937 2.65900 -0.60598 -2.74457 1.46676 2.55012 0.41154 -1.66032 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00005 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00008 -0.00015 -0.00005 -0.00003 -0.00005 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 0.00018 0.00018 0.00017 0.00016 0.00016 0.00015 0.00017 0.00017 0.00016 0.00008 0.00009 0.00007 0.00008 0.00009 0.00010 -0.00014 -0.00018 -0.00016 -0.00015 -0.00019 -0.00017 -0.00009 0.00001 -0.00004 -0.00015 -0.00006 -0.00011 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00008 -0.00012 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00013 -0.00014 -0.00012 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00012 0.00008 0.00006 0.00008 0.00006 0.00010 0.00008 0.00017 0.00022 0.00020 0.00019 0.00024 0.00022 -0.00033 -0.00030 -0.00037 -0.00037 -0.00035 -0.00042 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00008 0.00001 0.00007 0.00001 0.00002 0.00003 -0.00016 -0.00027 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 0.00006 0.00004 0.00005 0.00005 0.00003 0.00004 0.00005 0.00004 0.00004 0.00017 0.00016 0.00015 0.00014 0.00018 0.00017 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00041 -0.00030 -0.00041 -0.00052 -0.00041 -0.00053 3.63927 2.81644 2.65169 2.37584 2.36652 2.88154 2.90239 2.08503 2.09174 2.91932 2.08894 2.07908 2.08949 2.86988 2.08442 2.09039 2.08181 2.85664 2.08074 2.07907 2.08921 2.02514 1.96860 1.91908 1.86417 1.93219 1.90863 1.86715 1.92550 1.86407 1.78794 1.99535 1.96092 1.91632 1.91920 1.81912 1.89955 1.95293 1.94066 1.92805 2.08972 2.13689 2.05644 1.95775 1.90681 1.91155 1.86715 1.93093 1.88781 2.14555 1.92928 2.20827 1.93660 1.91440 1.90851 1.93076 1.88116 1.89147 1.46243 -2.72475 -0.66728 0.02540 -3.10240 -1.06881 3.11335 0.91426 1.09709 -1.00393 3.08016 3.11708 1.01606 -1.18303 -3.06666 1.20367 -0.96156 1.05785 -0.95500 -3.12023 -0.99511 -3.00796 1.10999 -2.22010 0.93867 -0.08520 3.07356 2.13698 -0.98744 -2.61593 1.59995 -0.46488 0.50799 -1.55931 2.65904 -0.60640 -2.74487 1.46634 2.54960 0.41113 -1.66085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001100 0.000251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.240362e-09 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 1 2 2 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 6 7 10 8 10 6 7 12 13 8 14 15 16 9 17 18 19 11 20 21 22 1.9258 1.4904 1.4032 1.2572 1.2523 1.5248 1.5359 1.1034 1.1069 1.5448 1.1054 1.1002 1.1057 1.5187 1.103 1.1062 1.1016 1.5117 1.1011 1.1002 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 6 7 7 12 1 1 1 5 5 8 2 2 2 5 5 15 3 3 6 8 8 8 17 17 18 2 2 4 10 10 10 20 20 21 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 12 13 12 13 13 5 8 14 8 14 14 5 15 16 15 16 16 6 9 9 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 116.0316 112.7932 109.9547 106.8084 110.7057 109.3573 106.9802 110.3236 106.8037 102.4419 114.3243 112.3515 109.797 109.9621 104.2276 108.8362 111.8945 111.1928 110.4692 119.7319 122.4342 117.8262 112.1715 109.2526 109.5232 106.9799 110.6336 108.1633 122.9316 110.5396 126.5234 110.962 109.6862 109.3476 110.6289 107.7819 108.3689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 10 10 10 7 7 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 5 5 14 14 3 3 3 6 6 6 2 2 2 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 7 7 7 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 5 15 16 4 11 1 8 14 1 8 14 1 8 14 2 15 16 2 15 16 2 15 16 3 9 3 9 3 9 17 18 19 17 18 19 20 21 22 20 21 83.7904 -156.118 -38.2343 1.4646 -177.7393 -61.236 178.3834 52.3865 62.8603 -57.5203 176.4828 178.5971 58.2166 -67.7803 -175.71 68.963 -55.0962 60.6079 -54.7191 -178.7782 -57.0186 -172.3456 63.5952 -127.2118 53.7729 -4.8906 176.0942 122.4292 -56.5861 -149.8836 91.6681 -26.6376 29.1033 -89.345 152.3492 -34.7203 -157.2523 84.039 146.1112 23.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.52609999999999 AuxInfo=1/0/N:9,11,5,7,8,10,6,1,3,4,2/CRV:5.3,6.3,9.1,10.1/rA:22ClOO1O1CCCC3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s6;s8;s2s4;s10;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.454403 0.000000 3.785043 5.062576 0.000000 5.470666 2.262571 5.216898 0.000000 2.700451 2.423088 2.792407 3.250302 0.000000 1.790969 3.777633 2.386732 4.250873 1.520300 0.000000 3.084258 1.456371 4.292409 2.710380 1.526887 2.520695 0.000000 2.714914 4.955231 1.207053 5.276188 2.536575 1.537980 3.895288 0.000000 2.952698 6.261090 2.382746 6.635180 3.861191 2.572613 5.061722 1.493183 0.000000 5.457770 1.381994 5.439018 1.207610 3.156806 4.446150 2.432537 5.511649 6.903842 0.000000 6.735304 2.333232 6.543052 2.441341 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0.06546 0.24176 -0.19163 -0.28672 -0.25269 -1.83459 0.31179 0.07004 0.01192 -0.40504 -1.22958 -0.32424 -0.13533 -0.11603 0.22588 0.06013 -0.06451 -0.10214 0.13725 -0.00433 -0.00190 0.02251 -0.01711 -0.10445 0.04496 0.00663 0.01172 -0.12142 -0.03550 0.01696 -0.00666 0.00581 -0.01558 -0.00348 0.00000 0.00002 0.00000 0.00000 -0.00034 -0.00001 -0.00001 -0.00006 -0.00004 -0.00034 -0.00002 -0.00006 0.00000 0.00005 -0.00001 0.00400 -0.00007 -0.00180 -0.00097 -0.04097 0.01640 0.08070 0.06472 -0.04516 0.04456 -0.04451 0.06272 0.00918 0.03262 -0.09348 0.01179 0.07278 0.07251 -0.08075 -0.05693 0.04218 0.15097 0.02464 0.08773 -0.08402 0.09007 -0.01205 0.00114 -0.00550 0.00686 -0.00218 0.00490 -0.00375 0.10140 0.01083 -0.02598 -0.01680 -0.00107 0.02061 0.00678 0.00725 -0.02316 0.01022 -0.06843 -0.04331 -0.04354 -0.04345 -0.10204 -0.03157 0.02817 0.00168 -0.04291 -0.00790 -0.01964 -0.02109 0.06577 -0.01968 -0.02835 -0.01909 0.00232 0.00139 0.01061 0.02774 -0.01520 0.00722 0.01531 -0.00957 -0.00946 0.02718 -0.00401 -0.00407 0.03737 0.04097 -0.01124 0.13510 0.06188 -0.09619 -0.07096 -0.02773 -0.05112 0.11960 0.06705 0.01262 0.01979 -0.10467 0.22768 -0.16907 0.10194 -0.02147 0.10298 0.04229 0.11908 0.13498 0.04621 -0.12997 -0.02820 -0.98806 0.19807 0.20439 -0.08908 0.19582 0.80099 0.28163 -0.29477 0.21045 -0.37062 0.00729 0.00330 0.03378 -0.01593 0.00231 0.00120 -0.00608 0.00496 0.02052 -0.00787 0.00183 -0.00245 0.00796 0.00240 0.00050 0.00055 -0.00077 0.00124 0.00095 0.00000 -0.00009 0.00001 0.00017 0.00109 0.00006 0.00013 0.00006 0.00006 0.00373 0.00006 0.00004 -0.00002 -0.00008 0.00005 -0.01439 -0.00004 0.00809 -0.00084 0.00044 0.00100 0.00976 0.01772 -0.01414 0.02297 -0.02204 0.03414 0.00084 0.01536 -0.05235 0.01948 0.04609 0.02881 -0.06027 -0.02637 0.02871 0.11934 0.01131 0.05718 -0.05660 0.07280 -0.00331 0.00267 0.00168 0.04418 0.00820 0.01264 -0.00826 0.27902 0.05350 -0.35101 -0.25081 -0.50383 0.49835 0.30679 0.33741 0.04294 0.51468 -0.90703 -0.47713 -0.55421 -0.55978 -1.53168 -0.43952 0.49785 -0.11634 -0.21741 -0.09691 -0.15360 -0.18589 0.33103 -0.35732 -0.06128 0.18954 -0.00147 -0.07979 -0.22513 0.20695 -0.17369 -0.27926 -0.12763 -0.03397 -0.15743 -0.07767 0.15009 0.05344 0.05726 0.12746 0.04635 0.70274 0.24244 -0.21253 -0.20765 -0.31439 0.15595 0.09719 0.20635 -0.12083 0.02754 0.10568 -0.49306 0.08557 -0.66667 -0.18623 -0.92753 -0.82205 -0.08219 -0.24960 -0.14662 0.09188 0.01370 1.87186 -0.26663 -0.28494 0.23497 -0.11467 -1.31416 -0.42274 0.08649 -0.18760 0.08105 -0.11711 -0.01248 -0.16394 0.01313 -0.00706 -0.00010 0.00784 -0.00297 -0.10390 0.04485 0.00117 0.00921 -0.11909 -0.03473 0.00797 0.00071 -0.00040 -0.01884 -0.00054 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22405 0.97389 1.01165 1.08081 0.93054 1.80093 1.79399 1.79385 0.22727 0.22811 0.22807 0.90195 0.81119 0.81048 0.91239 0.77784 0.75388 1.13236 0.85931 0.95171 0.87217 1.06263 1.18533 1.19150 0.24824 0.39242 0.35031 1.13247 0.85919 0.97814 0.84089 1.34044 1.09990 0.95904 0.41627 0.19913 0.32833 1.13244 0.85924 0.97294 0.83306 1.22573 1.08743 1.10195 0.39750 0.37528 0.22807 1.17425 0.81422 0.72621 0.59721 0.85312 0.89261 0.93406 0.04659 0.11623 0.21252 1.17440 0.81390 0.72613 0.76738 0.90347 0.83496 0.86023 0.13699 0.13598 0.16071 1.17439 0.81415 0.74622 0.62927 0.74004 0.87327 0.98176 0.02533 0.11420 0.21045 1.17462 0.81388 0.79908 0.28026 0.93564 0.86794 0.66939 0.03428 0.01174 0.13887 1.17415 0.81429 0.72606 0.70878 0.88261 0.94237 0.93419 0.15112 0.23373 0.23227 1.17459 0.81403 0.81406 0.18519 0.85394 0.77445 0.84398 0.07481 0.12486 0.06141 1.17414 0.81434 0.72716 0.70809 0.89554 0.92229 0.94330 0.17002 0.20146 0.21827 0.50659 0.24696 0.50145 0.22990 0.50138 0.18741 0.51225 0.24348 0.51039 0.26394 0.50708 0.23320 0.49987 0.23729 0.50616 0.23834 0.50502 0.23366 0.50363 0.24962 0.50344 0.24935 0.2579 1.0429 -0.9867 1.4587 -61.2363 -76.6474 -76.6937 5.9563 5.7362 4.1699 10.2895 -5.1216 -5.1679 5.9563 5.7362 4.1699 -56.4844 -8.9943 -38.4317 -40.3264 -11.7839 -16.6115 1.6844 0.1724 -14.0636 6.9589 -2601.6760 -531.4686 -328.0048 -98.7327 -11.7713 -124.2644 84.9299 -39.1238 80.7381 -595.5648 -577.5978 -136.8688 45.7612 -35.3165 -46.4664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:9,11,5,7,8,10,6,1,3,4,2/CRV:5.3,6.3,9.1,10.1/rA:22ClOO1O1CCCC3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s6;s8;s2s4;s10;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619396 0.000000 3.801473 5.144870 0.000000 5.722956 2.334074 5.391302 0.000000 2.841430 2.478545 2.814217 3.289425 0.000000 1.925801 3.848589 2.427688 4.344631 1.524848 0.000000 3.253041 1.490402 4.339439 2.753383 1.535877 2.549250 0.000000 2.795599 5.055635 1.257245 5.361232 2.579201 1.544839 3.945615 0.000000 3.189790 6.422029 2.436208 6.648264 3.970276 2.623580 5.172303 1.518672 0.000000 5.657659 1.403206 5.564612 1.252314 3.193722 4.522720 2.454776 5.603314 6.989973 0.000000 6.957450 2.396364 6.665527 2.471183 4.462900 5.896364 3.779131 6.877561 8.324190 1.511663 0.000000 3.038829 2.745311 2.770320 4.020980 1.103351 2.165850 2.185092 2.815893 4.232573 3.643924 4.653251 0.000000 3.811729 2.697408 2.680514 2.768406 1.106900 2.127569 2.170517 2.773035 4.222433 2.913024 4.146291 1.776500 0.000000 2.418259 4.149404 3.155488 4.189300 2.197531 1.105421 2.781342 2.182942 2.873011 4.621662 6.095311 3.102917 2.545646 0.000000 2.889152 2.058581 4.859689 3.756310 2.197633 2.902371 1.100202 4.336465 5.420304 3.291574 4.435153 2.519584 3.097750 3.225623 0.000000 3.600744 2.123211 4.773709 2.444435 2.193026 2.786189 1.105711 4.236756 5.312568 2.584469 4.039607 3.108774 2.548985 2.560951 1.812146 0.000000 3.150025 6.557633 3.294335 6.640910 4.234158 2.743325 5.195124 2.188004 1.103027 7.091406 8.512815 4.712538 4.527424 2.586451 5.413514 5.128594 0.000000 3.058842 6.829051 2.970360 7.374384 4.415968 3.115786 5.571779 2.153574 1.106188 7.569833 8.861740 4.468908 4.861135 3.554719 5.622497 5.844911 1.775663 0.000000 4.278660 7.171149 2.606490 7.181589 4.709588 3.501294 6.013395 2.153651 1.101646 7.604530 8.894940 4.940654 4.748819 3.694584 6.371372 6.130833 1.812928 1.788025 0.000000 7.099035 2.512509 7.254997 3.288640 4.868808 6.311521 3.979966 7.395076 8.827359 2.165272 1.101076 4.943294 4.780495 6.567377 4.380866 4.341741 9.006028 9.261046 9.486229 0.000000 7.796487 3.308926 7.400803 2.660682 5.282024 6.636124 4.571955 7.608273 9.021451 2.148501 1.100193 5.597731 4.842521 6.695556 5.289125 4.611586 9.145230 9.642651 9.542545 1.810076 0.000000 7.181480 2.854501 6.395246 3.028218 4.541085 6.027160 4.199156 6.802203 8.298998 2.148205 1.105573 4.538467 4.115881 6.369240 4.884464 4.632865 8.623332 8.816555 8.784353 1.782746 1.788670 0.000000 1.6981541 0.4017130 0.3523357 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 3890 LenP2D= 12969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -958.079133557287 -958.000647368872 0.078486188414 -958.269161197026 -0.268513828154 -958.282462304716 -0.013301107690 -958.355156928952 -0.072694624236 -958.360447917744 -0.005290988792 -958.361476785154 -0.001028867410 -958.361580522366 -0.000103737212 -958.361584505883 -0.000003983517 -958.361495581758 0.000088924125 -958.361495670648 -0.000000088890 -958.361495663443 0.000000007205 -958.361495734430 -0.000000070986 -958.361495745924 -0.000000011494 -958.361495746318 -0.000000000394 -958.361495746333 -0.000000000016 -958.361495746348 -0.000000000014 -958.361495746 17 9.554921588908e+02 -3.675138983403e+03 1.053407447571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01453098e-01 4.10317773e-01 -3.88191864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012965286 0.034219654 -0.026597640 -0.005732234 -0.001913186 -0.021671303 -0.016917064 -0.072767383 0.012095530 0.009118466 0.008220483 0.069071315 -0.005312109 -0.011106909 0.003795302 -0.013863265 -0.019553630 0.022509531 0.000419913 0.005813364 -0.006728723 0.011443386 0.061678964 -0.005420459 0.023217656 0.000154102 0.003474466 -0.007906712 -0.006402477 -0.051529523 -0.017422284 -0.010473292 -0.006570189 0.001344985 0.004108287 0.001730922 0.002732551 0.007526666 -0.001380420 0.001621165 -0.003994915 -0.006602023 0.005168238 0.000802104 0.005882784 0.002550213 0.000280939 0.001510680 -0.002520640 0.004177044 0.000012597 -0.001099304 0.001197254 -0.002085451 -0.002194257 -0.003450873 0.000799844 0.002957857 0.001842348 0.002028029 -0.000781421 0.000641685 0.002860745 0.000209575 -0.001000227 0.002813986 0.072767383 0.018489367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.378406840306 -958.378455543222 -0.000048702917 -958.378434683069 0.000020860154 -958.378430405857 0.000004277211 -958.378435047026 -0.000004641169 -958.378435187643 -0.000000140617 -958.378435210456 -0.000000022813 -958.378435210632 -0.000000000176 -958.378435210677 -0.000000000045 -958.378435210680 -0.000000000003 -958.378435210677 0.000000000003 -958.378435211 11 9.547576935822e+02 -3.640914484837e+03 1.036776848809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704853 -18.810247 -18.782293 -18.765812 -10.035723 -10.017817 -9.987726 -9.963048 -9.921549 -9.913767 -9.911885 -9.183384 -7.009090 -6.995736 -6.995337 -1.011498 -0.979018 -0.934616 -0.796103 -0.724726 -0.697664 -0.688892 -0.640535 -0.577243 -0.514560 -0.490553 -0.459967 -0.444463 -0.437015 -0.425656 -0.416128 -0.408935 -0.399423 -0.378112 -0.373344 -0.366610 -0.356560 -0.352074 -0.333063 -0.327234 -0.323575 -0.302902 -0.278508 -0.270884 -0.262185 -0.233166 -0.224180 -0.106409 -0.051013 -0.028763 0.040597 0.080362 0.085163 0.104235 0.104939 0.112307 0.129872 0.136949 0.139859 0.144747 0.147313 0.161750 0.168951 0.178362 0.185943 0.192398 0.210662 0.221644 0.233291 0.243958 0.249791 0.254925 0.257287 0.264949 0.272637 0.292449 0.315406 0.319389 0.351889 0.362354 0.372778 0.386786 0.399509 0.408247 0.427940 0.440395 0.454495 0.488090 0.498165 0.529679 0.567724 0.587499 0.618297 0.638598 0.651953 0.681979 0.713784 0.731566 0.749154 0.780198 0.805710 0.828988 0.843574 0.854471 0.866023 0.879472 0.906458 0.933434 0.960086 1.003798 1.022126 1.052583 1.072647 1.074307 1.084806 1.097995 1.114522 1.184262 1.216755 1.228015 1.272352 1.370708 1.610591 1.627173 1.708316 5.892135 5.916002 5.936049 8.661467 22.352797 22.385580 22.496448 22.568441 22.600018 22.603369 22.641505 41.495005 41.498395 41.516387 217.534785 137.017119 29.116003 29.116971 29.117249 15.958292 15.957275 15.957658 15.958727 15.956163 15.954790 15.954918 21.398511 20.480089 20.497159 20.497882 2.482913 2.639262 2.816151 2.138119 1.929337 1.939865 1.526942 1.692753 1.615854 1.509535 1.801391 1.219166 1.297115 1.590817 1.491734 1.581376 1.431849 1.461114 1.634477 1.540739 1.255495 1.360181 1.635696 1.543055 1.834506 1.699629 1.942073 2.355173 2.320554 2.365007 2.428100 2.360067 2.254960 2.261641 2.289144 2.131986 1.218329 1.455798 1.260464 1.178783 1.324520 1.282489 1.208290 1.200275 1.078656 1.333372 1.278474 1.176459 1.402402 1.704853 2.026816 1.568847 1.485398 1.469158 1.341920 1.493421 1.162913 1.396166 1.540398 1.627860 1.396541 1.681007 1.672551 2.043365 1.889471 1.890893 2.182756 2.289496 1.866629 1.965408 2.125022 2.436987 3.340210 2.391985 2.749650 1.889076 2.551980 2.940946 2.552826 2.816902 2.549376 2.686464 2.824522 2.850808 2.999695 2.758040 2.643282 2.833712 2.892389 2.936431 2.944143 2.984309 2.837906 2.963561 2.984349 2.946364 2.788193 2.707055 2.678696 2.677301 2.657101 2.735390 2.743639 2.916353 2.673995 2.716714 3.039860 5.088902 5.175391 5.005930 16.522337 16.566758 16.513398 34.762724 57.408437 57.413908 57.407656 57.393422 57.386677 57.386432 57.377811 105.847684 105.845836 105.846885 561.730337 9.547576935822D+02 PT2234S Wed Oct 4 04:47:49 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 Cl O O O C C C C C C C H H H H H H H H H H H -0.004705 -0.245988 -0.153790 -0.213646 -0.367031 -0.514161 -0.309077 0.274297 -0.799564 0.278693 -0.774619 0.246459 0.268651 0.311208 0.244274 0.225676 0.259717 0.262847 0.255492 0.261315 0.246743 0.247208 0.00000 -10.01782 -9.98773 -9.96305 -9.92155 -9.91377 -9.91188 -9.18338 -7.00909 -6.99574 -6.99534 -1.01150 -0.97902 -0.93462 -0.79610 -0.72473 -0.69766 -0.68889 -0.64053 -0.57724 -0.51456 -0.49055 -0.45997 -0.44446 -0.43701 -0.42566 -0.41613 -0.40894 -0.39942 -0.37811 -0.37334 -0.36661 -0.35656 -0.35207 -0.33306 -0.32723 -0.32357 -0.30290 -0.27851 -0.27088 -0.26219 -0.23317 -0.22418 -0.10641 -0.05101 -0.02876 0.04060 0.08036 0.08516 0.10424 0.10494 0.11231 0.12987 0.13695 0.13986 0.14475 0.14731 0.16175 0.16895 0.17836 0.18594 0.19240 0.21066 0.22164 0.23329 0.24396 0.24979 0.25493 0.25729 0.26495 0.27264 0.29245 0.31541 0.31939 0.35189 0.36235 0.37278 0.38679 0.39951 0.40825 0.42794 0.44040 0.45449 0.48809 0.49816 0.52968 0.56772 0.58750 0.61830 0.63860 0.65195 0.68198 0.71378 0.73157 0.74915 0.78020 0.80571 0.82899 0.84357 0.85447 0.86602 0.87947 0.90646 0.93343 0.96009 1.00380 1.02213 1.05258 1.07265 1.07431 1.08481 1.09799 1.11452 1.18426 1.21675 1.22802 1.27235 1.37071 1.61059 1.62717 1.70832 5.89213 5.91600 5.93605 8.66147 22.35280 22.38558 22.49645 22.56844 22.60002 22.60337 22.64151 41.49500 41.49840 41.51639 217.53478 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70485 -18.81025 -18.78229 -18.76581 -10.03572 -10.01782 -9.98773 -9.96305 -9.92155 -9.91377 -9.91188 -9.18338 -7.00909 -6.99574 -6.99534 -1.01150 -0.97902 -0.93462 -0.79610 -0.72473 -0.69766 -0.68889 -0.64053 -0.57724 -0.51456 -0.49055 -0.45997 -0.44446 -0.43701 -0.42566 -0.41613 -0.40894 -0.39942 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22402 0.97421 1.01211 1.08221 0.93549 1.80017 1.79515 1.79177 0.22782 0.22854 0.22873 0.88648 0.81939 0.77780 0.93715 0.84802 0.75252 1.13243 0.85927 0.95408 0.89284 1.05150 1.19052 1.16708 0.25771 0.40161 0.34364 1.13257 0.85912 0.98124 0.86776 1.31056 1.07448 0.97271 0.42493 0.21127 0.35082 1.13254 0.85917 0.97592 0.85813 1.22743 1.07721 1.07151 0.41162 0.39178 0.24547 1.17424 0.81423 0.72850 0.59715 0.84314 0.89438 0.94690 0.03284 0.10431 0.22360 1.17457 0.81385 0.73151 0.77613 0.88497 0.84137 0.80200 0.11241 0.15779 0.15702 1.17442 0.81415 0.74538 0.63562 0.72693 0.87221 0.98253 0.02396 0.11909 0.19952 1.17472 0.81389 0.79932 0.32471 0.90581 0.85560 0.66290 0.05256 -0.00492 0.14502 1.17419 0.81431 0.72722 0.71232 0.87533 0.93758 0.92876 0.15120 0.21320 0.22278 1.17470 0.81404 0.81483 0.22244 0.84187 0.75614 0.82139 0.07385 0.13362 0.05795 1.17417 0.81434 0.72739 0.71497 0.88114 0.91740 0.94848 0.16272 0.19832 0.21366 0.50726 0.23450 0.50402 0.23571 0.50768 0.18793 0.51330 0.23922 0.50937 0.26731 0.50659 0.24930 0.49887 0.23568 0.50439 0.24051 0.50450 0.24440 0.50454 0.24866 0.50178 0.24752 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 Cl O O O C C C C C C C H H H H H H H H H H H -0.065427 -0.250667 -0.185459 -0.250765 -0.359292 -0.451629 -0.293812 0.270394 -0.756876 0.289153 -0.752586 0.258243 0.260276 0.304384 0.247487 0.223318 0.244109 0.265454 0.255096 0.251103 0.246802 0.250695 0.00000 4.89920731e-02 4.31561223e-01 -7.27829076e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1245 1.0969 -0.1850 1.1194 -61.8332 -76.9145 -76.8359 6.7253 8.1130 3.2646 10.0280 -5.0533 -4.9747 6.7253 8.1130 3.2646 -60.6506 -3.8612 -16.2671 -43.1369 -11.7879 -3.0296 1.0916 -1.4094 -5.2482 5.8112 -2722.8133 -526.3597 -377.3695 -84.6518 36.7965 -118.5072 100.9762 -0.6847 88.8984 -624.3905 -596.2827 -139.6758 40.6490 -13.4785 -52.8505 0 -958.3784352 3.815E-9 5.038E-6 7.4555682,-3.7570142,-3.698554,5.0000892,6.031783,2.4271374 C01 [X(C7H11Cl1O3)] 0.0489921 0.4315612 -0.0727829 @ 0.000000836 0.000004527 0.000001929 0.000012907 0.000005220 -0.000006771 0.000000250 0.000006464 -0.000001900 -0.000002846 0.000000111 -0.000011159 0.000003216 -0.000001544 -0.000000451 -0.000000787 -0.000002957 0.000002340 -0.000008689 0.000003531 -0.000002498 -0.000002782 -0.000007103 0.000001683 0.000001859 0.000000315 0.000009611 0.000001128 -0.000014026 0.000013919 0.000004659 -0.000014152 -0.000001584 0.000000607 0.000002275 -0.000001161 -0.000001230 -0.000000176 -0.000000800 0.000000251 -0.000000614 0.000003715 0.000001352 0.000002652 0.000002259 0.000000300 -0.000001105 0.000003040 -0.000001817 -0.000000852 0.000001712 -0.000000501 0.000002416 0.000001768 -0.000001810 -0.000001213 0.000000078 -0.000003064 0.000006769 -0.000000697 -0.000006544 0.000004379 -0.000009012 0.000002704 0.000005083 -0.000006022 167.52609999999999 AuxInfo=1/0/N:9,11,5,7,8,10,6,1,3,4,2/CRV:5.3,6.3,9.1,10.1/rA:22ClOO1O1CCCC3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s6;s8;s2s4;s10;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000114447 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52609999999999 0 1 AuxInfo=1/0/N:9,11,5,7,8,10,6,1,3,4,2/CRV:5.3,6.3,9.1,10.1/rA:22ClOO1O1CCCC3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s6;s8;s2s4;s10;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9719.inp" -scrdir="/scratch/" chk=000114447-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000113 0.000034 0.164529 0.036249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.544878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.0014818585 140 320 140 47 47 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 22 22 22 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 0 167.52609999999999 AuxInfo=1/0/N:9,11,5,7,8,10,6,1,3,4,2/CRV:5.3,6.3,9.1,10.1/rA:22ClOO1O1CCCC3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s6;s8;s2s4;s10;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619396 0.000000 3.801474 5.144870 0.000000 5.722956 2.334074 5.391302 0.000000 2.841431 2.478545 2.814217 3.289424 0.000000 1.925801 3.848589 2.427689 4.344631 1.524849 0.000000 3.253041 1.490402 4.339439 2.753384 1.535877 2.549250 0.000000 2.795599 5.055635 1.257246 5.361232 2.579200 1.544838 3.945614 0.000000 3.189791 6.422029 2.436208 6.648264 3.970277 2.623581 5.172303 1.518673 0.000000 5.657659 1.403207 5.564611 1.252314 3.193722 4.522719 2.454777 5.603313 6.989973 0.000000 6.957450 2.396364 6.665527 2.471183 4.462899 5.896364 3.779131 6.877560 8.324190 1.511663 0.000000 3.038829 2.745311 2.770320 4.020980 1.103352 2.165851 2.185092 2.815893 4.232574 3.643924 4.653251 0.000000 3.811730 2.697408 2.680514 2.768406 1.106899 2.127569 2.170517 2.773034 4.222433 2.913023 4.146290 1.776501 0.000000 2.418259 4.149405 3.155488 4.189300 2.197531 1.105422 2.781343 2.182942 2.873011 4.621662 6.095311 3.102918 2.545646 0.000000 2.889151 2.058580 4.859688 3.756310 2.197633 2.902371 1.100201 4.336464 5.420305 3.291573 4.435153 2.519584 3.097749 3.225623 0.000000 3.600744 2.123211 4.773709 2.444435 2.193026 2.786190 1.105711 4.236755 5.312569 2.584469 4.039606 3.108774 2.548984 2.560951 1.812146 0.000000 3.150025 6.557633 3.294335 6.640910 4.234157 2.743325 5.195123 2.188004 1.103027 7.091405 8.512815 4.712538 4.527423 2.586450 5.413513 5.128595 0.000000 3.058843 6.829050 2.970360 7.374383 4.415968 3.115785 5.571779 2.153574 1.106188 7.569832 8.861740 4.468908 4.861135 3.554718 5.622497 5.844911 1.775663 0.000000 4.278661 7.171149 2.606490 7.181589 4.709588 3.501294 6.013395 2.153652 1.101646 7.604529 8.894940 4.940654 4.748820 3.694584 6.371372 6.130834 1.812928 1.788024 0.000000 7.099035 2.512509 7.254996 3.288640 4.868808 6.311520 3.979966 7.395075 8.827360 2.165272 1.101076 4.943294 4.780494 6.567377 4.380866 4.341741 9.006028 9.261045 9.486229 0.000000 7.796487 3.308927 7.400803 2.660682 5.282024 6.636125 4.571956 7.608273 9.021451 2.148501 1.100193 5.597731 4.842520 6.695556 5.289125 4.611585 9.145229 9.642651 9.542545 1.810076 0.000000 7.181480 2.854501 6.395246 3.028219 4.541085 6.027161 4.199157 6.802203 8.298998 2.148205 1.105572 4.538468 4.115881 6.369241 4.884463 4.632865 8.623333 8.816555 8.784353 1.782745 1.788670 0.000000 C7H11ClO3 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 0 167.52609999999999 AuxInfo=1/0/N:9,11,5,7,8,10,6,1,3,4,2/CRV:5.3,6.3,9.1,10.1/rA:22ClOO1O1CCCC3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s6;s8;s2s4;s10;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6981536 0.4017130 0.3523357 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= 4278 NPrTT= 21173 LenC2= 3890 LenP2D= 12969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -958.086880753921 -957.780253257257 0.306627496664 -958.239777592068 -0.459524334811 -958.338517588446 -0.098739996377 -958.369067136004 -0.030549547559 -958.377639863993 -0.008572727989 -958.378154735067 -0.000514871073 -958.378253587418 -0.000098852351 -958.378268660792 -0.000015073374 -958.378269909804 -0.000001249012 -958.378442042653 -0.000172132849 -958.378442138309 -0.000000095656 -958.378442029838 0.000000108471 -958.378442196329 -0.000000166492 -958.378442204127 -0.000000007798 -958.378442204428 -0.000000000301 -958.378442204477 -0.000000000049 -958.378442204484 -0.000000000007 -958.378442204 18 9.547576359564e+02 -3.640914234922e+03 1.036776674902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121546. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.25D+02 4.36D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 4.98D+01 1.97D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 1.73D-01 4.51D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 6.36D-05 8.90D-04. 40 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 3.13D-09 5.85D-06. 3 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 1.60D-13 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.132 8.754 92.477 4.571 -1.059 73.683 145.673 28.327 180.462 8.072 -7.289 141.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628.500S Wed Oct 4 04:51:01 2017 -100.70486 -18.81025 -18.78229 -18.76581 -10.03572 -10.01782 -9.98773 -9.96305 -9.92155 -9.91377 -9.91188 -9.18339 -7.00909 -6.99574 -6.99534 -1.01150 -0.97902 -0.93462 -0.79611 -0.72473 -0.69767 -0.68889 -0.64054 -0.57725 -0.51456 -0.49055 -0.45997 -0.44446 -0.43702 -0.42566 -0.41613 -0.40894 -0.39943 -0.37811 -0.37334 -0.36661 -0.35656 -0.35208 -0.33306 -0.32724 -0.32358 -0.30290 -0.27851 -0.27089 -0.26219 -0.23317 -0.22418 -0.10641 -0.05101 -0.02877 0.04059 0.08036 0.08516 0.10424 0.10494 0.11231 0.12988 0.13694 0.13985 0.14474 0.14731 0.16175 0.16896 0.17835 0.18594 0.19240 0.21065 0.22164 0.23328 0.24396 0.24979 0.25493 0.25728 0.26495 0.27264 0.29243 0.31540 0.31936 0.35188 0.36236 0.37278 0.38678 0.39950 0.40824 0.42795 0.44040 0.45447 0.48809 0.49816 0.52968 0.56773 0.58751 0.61830 0.63859 0.65196 0.68198 0.71378 0.73157 0.74915 0.78018 0.80571 0.82897 0.84356 0.85447 0.86602 0.87947 0.90646 0.93343 0.96008 1.00380 1.02212 1.05258 1.07265 1.07431 1.08480 1.09800 1.11453 1.18426 1.21675 1.22801 1.27235 1.37070 1.61058 1.62718 1.70831 5.89217 5.91598 5.93607 8.66146 22.35279 22.38558 22.49644 22.56844 22.60001 22.60337 22.64150 41.49500 41.49839 41.51639 217.53478 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 Cl O O O C C C C C C C H H H H H H H H H H H -0.065414 -0.250665 -0.185461 -0.250790 -0.359366 -0.451615 -0.293762 0.270361 -0.756896 0.289157 -0.752516 0.258256 0.260289 0.304399 0.247508 0.223290 0.244123 0.265464 0.255100 0.251085 0.246777 0.250675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O C C C C C C C -0.065414 -0.250665 -0.185461 -0.250790 0.159179 -0.147216 0.177037 0.270361 0.007791 0.289157 -0.003979 0.00000 9.71702458e-02 3.81299992e-01 1.97866249e-01 1.13132393e+02 8.75394421e+00 9.24774634e+01 4.57112591e+00 -1.05857871e+00 7.36825754e+01 -8.7347 -0.0013 -0.0009 -0.0008 5.2643 10.2901 28.1130 33.7576 44.1082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0549 33.6984 44.0962 48.4509 68.1509 100.2160 115.1985 145.2050 186.1211 262.2153 277.9699 307.8832 338.0194 413.8720 462.6573 496.6210 566.9587 588.9809 624.3183 634.9318 761.8590 800.9531 834.0147 953.7531 962.9546 1002.5743 1006.8106 1027.5735 1044.1096 1072.8948 1109.1816 1165.6844 1178.6580 1201.0276 1233.9995 1266.0070 1287.7176 1342.2393 1377.9489 1380.1741 1387.2774 1441.8823 1443.6638 1453.1788 1453.2668 1454.9980 1459.5793 1627.0568 1649.5114 2996.4013 3006.8596 3012.4680 3023.3107 3037.4710 3082.7025 3085.3955 3100.0897 3121.0296 3123.2804 3141.7424 1.6371 1.8178 5.1688 7.2281 3.7748 3.5457 1.0464 4.7044 5.7967 3.7983 3.1605 3.4840 4.5078 3.3798 4.5665 3.4230 3.2827 4.2533 3.4418 3.2561 2.2930 2.0151 2.9809 3.5928 1.9902 1.9562 2.0022 1.7362 1.6529 3.1929 2.4081 1.4354 1.6079 3.5789 1.5705 1.3126 1.0992 1.4893 1.2166 1.3317 1.3103 1.0825 1.0632 1.0577 1.0665 1.0556 1.0925 9.2481 8.9645 1.0369 1.0385 1.0622 1.0623 1.0857 1.0975 1.0950 1.0940 1.1044 1.1021 1.1023 0.0008 0.0012 0.0059 0.0100 0.0103 0.0210 0.0082 0.0584 0.1183 0.1539 0.1439 0.1946 0.3035 0.3411 0.5759 0.4974 0.6217 0.8693 0.7904 0.7734 0.7842 0.7617 1.2216 1.9256 1.0873 1.1585 1.1958 1.0802 1.0617 2.1654 1.7455 1.1491 1.3161 3.0416 1.4090 1.2395 1.0739 1.5809 1.3610 1.4946 1.4857 1.3259 1.3056 1.3159 1.3271 1.3166 1.3713 14.4247 14.3710 5.4849 5.5319 5.6794 5.7210 5.9016 6.1449 6.1415 6.1947 6.3382 6.3339 6.4107 2.2105 1.1644 5.3878 1.1744 4.0132 1.0823 0.1734 1.2162 6.1337 2.0386 9.9814 5.7016 10.9577 18.6539 7.3044 7.7419 6.6727 6.8736 5.7143 15.9789 31.2237 2.0947 0.6361 21.5705 8.9037 53.8265 71.9627 9.0223 8.6557 5.4539 18.9039 16.3722 43.2119 306.0829 19.3601 51.2047 6.0139 5.4979 52.1462 28.3725 31.8318 5.2273 19.7069 10.0028 33.8160 25.8974 16.5962 98.6328 164.2392 0.7419 1.6672 1.3441 22.9378 5.6215 2.6427 10.5442 8.7811 9.3965 9.5440 7.9354 17 8 8 8 6 6 6 6 6 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