Gaussian 09 GINC-KIMIK2070 CBGUSER 000230413 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16649.inp" -scrdir="/scratch/" chk=000230413.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 000230413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 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 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 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 (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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 10 21 10 5 6 10 11 7 12 8 13 14 9 15 16 9 17 18 19 20 1.81 1.3774 0.9947 1.2078 1.5393 1.5417 1.5146 1.1253 1.5246 1.116 1.5328 1.1107 1.1078 1.5327 1.1151 1.1079 1.5341 1.1067 1.1079 1.1064 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 9 9 17 7 7 7 8 8 19 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 3 4 4 112.7927 111.8305 109.7498 109.4623 109.5586 108.1981 107.9496 106.9541 108.8306 105.6052 113.4437 110.7227 110.8859 112.149 108.3881 109.731 109.7066 110.5527 106.1103 112.2262 108.2333 110.2037 109.818 110.0727 106.0844 111.0136 109.7039 110.2117 109.9789 109.8649 105.9439 111.0949 109.7824 109.7552 110.0654 109.9404 106.079 119.5148 109.4059 131.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 21 21 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 4 1 7 12 1 7 12 1 7 12 8 13 14 8 13 14 8 13 14 2 3 2 3 2 3 9 15 16 9 15 16 9 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 20 -1.3425 179.183 70.5838 -49.4159 -174.8329 -167.6134 72.3869 -53.0301 -49.3088 -169.3086 65.2745 51.5644 -69.699 174.8407 -70.3482 168.3883 52.9281 172.196 50.9325 -64.5278 159.0815 -20.3119 -77.7673 102.8393 39.8441 -139.5493 -67.6774 170.9755 55.3776 51.2499 -70.0972 174.3048 176.5795 55.2324 -60.3656 -55.6559 -177.4151 66.3037 64.8464 -56.9128 -173.194 -178.4689 59.7719 -56.5092 -54.5618 -176.5368 67.2373 65.8719 -56.1032 -172.3291 -177.6905 60.3345 -55.8914 56.7516 178.5618 -64.9394 178.35 -59.8398 56.659 -65.41 56.4002 172.899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3602 LenP2D= 12726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00490 0.00561 0.00746 0.01830 0.01968 0.02090 0.03266 0.03659 0.04066 0.04130 0.04348 0.04682 0.04799 0.04948 0.05490 0.05560 0.05814 0.06539 0.06769 0.08051 0.08093 0.08163 0.08241 0.08523 0.09037 0.10599 0.12072 0.13126 0.13822 0.15176 0.15981 0.17051 0.18166 0.21594 0.22117 0.25710 0.27363 0.27825 0.28216 0.29265 0.29379 0.30241 0.30646 0.31417 0.32152 0.32459 0.32603 0.32737 0.32832 0.32846 0.32948 0.32983 0.33693 0.48452 0.49534 0.88488 RFO step: Lambda=-7.90336375D-09. 1 2 3 0.00091827 0.00000123 0.00000000 0.00000110 0.00000012 0.00000012 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 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.63526 2.64888 1.88189 2.36663 2.92086 2.94857 2.88378 2.09208 2.89807 2.07980 2.92147 2.09073 2.08610 2.92001 2.09584 2.08722 2.92428 2.09089 2.09730 2.09042 2.09286 1.90500 1.95605 1.91609 1.90643 1.94651 1.88503 1.85008 1.86533 1.90579 1.79188 1.99292 1.94742 1.94712 1.95568 1.87204 1.90239 1.90973 1.94223 1.87890 1.97467 1.85427 1.90835 1.91603 1.93565 1.87033 1.93795 1.90741 1.91994 1.92246 1.91330 1.86125 1.94310 1.90755 1.90743 1.92556 1.90967 1.86897 2.12088 1.93542 2.22676 -0.00144 -3.12672 1.27716 -0.83214 -3.06009 -2.83278 1.34110 -0.88685 -0.81112 -2.92042 1.13482 0.89522 -1.20091 3.05273 -1.26104 2.92601 0.89647 2.99598 0.89985 -1.12969 3.01255 -0.11150 -1.09188 2.06725 0.95553 -2.16852 -1.23511 2.94462 0.93157 0.85156 -1.25190 3.01824 3.07966 0.97621 -1.03685 -0.97733 -3.10153 1.14377 1.09669 -1.02751 -3.06539 -3.11232 1.04667 -0.99122 -0.91788 -3.04943 1.19364 1.15009 -0.98147 -3.02159 -3.06956 1.08207 -0.95805 0.98109 3.10219 -1.12911 3.09647 -1.06562 0.98627 -1.14389 0.97721 3.02910 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00019 0.00001 0.00000 0.00001 0.00002 -0.00011 0.00004 0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00020 -0.00003 0.00023 0.00005 -0.00014 0.00010 0.00007 0.00009 -0.00012 -0.00004 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00007 -0.00009 0.00016 0.00040 -0.00003 -0.00012 0.00010 0.00017 0.00009 0.00031 -0.00012 -0.00021 0.00001 0.00009 0.00009 0.00003 0.00013 0.00013 0.00006 0.00014 0.00013 0.00007 0.00219 0.00245 0.00231 0.00256 0.00241 0.00266 -0.00004 -0.00006 -0.00004 0.00005 0.00003 0.00006 -0.00016 -0.00018 -0.00015 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00003 -0.00003 0.00010 -0.00012 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00014 0.00009 -0.00006 -0.00004 0.00001 0.00004 0.00001 0.00002 -0.00004 0.00004 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00012 -0.00002 0.00005 -0.00003 0.00003 0.00009 0.00002 0.00016 0.00023 0.00015 0.00002 0.00001 -0.00001 -0.00004 -0.00005 -0.00007 -0.00008 -0.00009 -0.00011 0.00052 0.00059 0.00054 0.00061 0.00044 0.00051 -0.00001 -0.00004 0.00001 -0.00008 -0.00011 -0.00006 -0.00001 -0.00004 0.00001 -0.00007 -0.00008 -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00006 0.00006 0.00005 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00003 0.00007 0.00002 0.00004 0.00008 0.00002 0.00002 0.00005 0.00000 -0.00018 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00008 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00006 -0.00015 -0.00003 0.00025 -0.00008 -0.00005 0.00004 0.00003 0.00010 -0.00007 -0.00003 -0.00004 -0.00007 0.00007 -0.00003 0.00001 -0.00002 0.00005 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00009 0.00022 0.00052 -0.00005 -0.00007 0.00008 0.00020 0.00019 0.00033 0.00004 0.00002 0.00016 0.00011 0.00010 0.00002 0.00008 0.00007 -0.00001 0.00006 0.00005 -0.00004 0.00271 0.00303 0.00285 0.00317 0.00285 0.00318 -0.00005 -0.00010 -0.00002 -0.00003 -0.00008 0.00000 -0.00017 -0.00022 -0.00014 -0.00004 -0.00007 -0.00002 0.00000 -0.00002 0.00002 0.00006 0.00004 0.00008 0.00004 0.00003 0.00003 0.00006 0.00006 0.00006 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00003 0.00000 3.63508 2.64885 1.88187 2.36668 2.92085 2.94857 2.88370 2.09213 2.89809 2.07980 2.92147 2.09073 2.08607 2.92002 2.09584 2.08722 2.92427 2.09089 2.09733 2.09042 2.09286 1.90491 1.95610 1.91593 1.90640 1.94676 1.88494 1.85003 1.86537 1.90582 1.79197 1.99284 1.94739 1.94708 1.95561 1.87211 1.90236 1.90974 1.94221 1.87895 1.97470 1.85426 1.90835 1.91606 1.93565 1.87027 1.93795 1.90742 1.91992 1.92248 1.91333 1.86122 1.94310 1.90758 1.90743 1.92555 1.90966 1.86896 2.12088 1.93549 2.22667 -0.00122 -3.12621 1.27712 -0.83220 -3.06001 -2.83258 1.34129 -0.88652 -0.81108 -2.92040 1.13498 0.89533 -1.20081 3.05275 -1.26096 2.92609 0.89646 2.99604 0.89990 -1.12973 3.01526 -0.10847 -1.08903 2.07042 0.95838 -2.16535 -1.23516 2.94451 0.93154 0.85153 -1.25198 3.01824 3.07950 0.97599 -1.03698 -0.97737 -3.10159 1.14375 1.09669 -1.02753 -3.06537 -3.11226 1.04671 -0.99113 -0.91784 -3.04940 1.19367 1.15015 -0.98141 -3.02153 -3.06956 1.08207 -0.95805 0.98109 3.10222 -1.12911 3.09648 -1.06557 0.98628 -1.14389 0.97724 3.02910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.006891 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.129051e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 10 21 10 5 6 10 11 7 12 8 13 14 9 15 16 9 17 18 19 20 1.9237 1.4017 0.9959 1.2524 1.5457 1.5603 1.526 1.1071 1.5336 1.1006 1.546 1.1064 1.1039 1.5452 1.1091 1.1045 1.5475 1.1065 1.1098 1.1062 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 9 9 17 7 7 7 8 8 19 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 3 4 4 109.1485 112.0732 109.7837 109.2304 111.5268 108.004 106.0018 106.8754 109.1934 102.6669 114.1858 111.5791 111.562 112.0524 107.2602 108.9987 109.4194 111.2813 107.653 113.1401 106.2421 109.3405 109.7805 110.9045 107.1622 111.0362 109.2865 110.0045 110.1491 109.6241 106.6418 111.3312 109.2947 109.2874 110.3267 109.4159 107.0842 121.5173 110.8912 127.5839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 21 21 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 4 1 7 12 1 7 12 1 7 12 8 13 14 8 13 14 8 13 14 2 3 2 3 2 3 9 15 16 9 15 16 9 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 -0.0822 -179.1481 73.1761 -47.6779 -175.3301 -162.3064 76.8396 -50.8126 -46.4735 -167.3276 65.0203 51.2922 -68.8073 174.9086 -72.2522 167.6483 51.3642 171.6572 51.5577 -64.7263 172.6064 -6.3887 -62.5602 118.4447 54.7477 -124.2473 -70.7667 168.7141 53.3748 48.7908 -71.7284 172.9323 176.4517 55.9324 -59.4069 -55.9967 -177.7043 65.5333 62.8358 -58.8717 -175.6341 -178.3226 59.9699 -56.7925 -52.5905 -174.7195 68.3903 65.8951 -56.2339 -173.1241 -175.873 61.998 -54.8922 56.2124 177.7425 -64.6932 177.4145 -61.0553 56.509 -65.5401 55.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987207 0.000000 4.678465 2.235022 0.000000 2.696402 2.361724 2.481331 0.000000 1.810048 3.676283 2.907498 1.539282 0.000000 3.220261 3.031595 3.391793 1.541681 2.551683 0.000000 2.717004 4.462449 3.112979 2.561469 1.524600 2.965422 0.000000 3.826133 3.913758 3.516097 2.551076 2.963412 1.532773 2.528872 0.000000 3.214059 4.846496 3.894194 2.979930 2.538011 2.527680 1.532724 1.534080 0.000000 4.062264 1.377417 1.207821 1.514627 2.497825 2.496859 3.137683 3.096565 3.716073 0.000000 2.773369 2.465023 3.241571 1.125311 2.188603 2.174101 3.514713 3.503042 3.955292 2.147315 0.000000 2.368258 3.849076 2.886777 2.197878 1.116038 3.521467 2.187042 3.972752 3.509301 2.704601 2.573112 0.000000 2.839031 3.908220 4.384162 2.165781 2.860245 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4.347847 3.824750 4.365924 2.488787 2.540740 2.541924 2.503264 0.000000 2.972905 5.475886 4.961534 3.415321 2.883446 2.826343 2.178236 2.181880 1.107494 4.519331 4.162176 3.887158 2.634306 3.837440 3.094427 2.496058 2.499533 3.096843 1.780462 0.000000 6.013967 0.995852 2.386440 3.280909 4.472103 3.870796 5.101510 4.508278 5.489279 1.967822 3.498305 4.566158 4.830022 3.454415 4.660592 6.104991 5.257399 3.959382 6.144350 6.252644 0.000000 1.5303388 0.8391885 0.7421031 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= 129 129 129 130 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3584 LenP2D= 12636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.21D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -882.994722586660 -882.996255263440 -0.001532676780 -883.175393458694 -0.179138195254 -883.055858250109 0.119535208585 -883.232306869573 -0.176448619464 -883.242970851284 -0.010663981711 -883.243223220682 -0.000252369398 -883.243238679920 -0.000015459238 -883.243241002189 -0.000002322269 -883.243281768605 -0.000040766416 -883.243281937513 -0.000000168909 -883.243281896109 0.000000041404 -883.243281951023 -0.000000054913 -883.243281956670 -0.000000005647 -883.243281956766 -0.000000000097 -883.243281956775 -0.000000000008 -883.243281956771 0.000000000004 -883.243281957 17 8.803221840939e+02 -3.400586218811e+03 9.777111602072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84795329e-01 -4.76120529e-01 1.48922657e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024780381 0.020779561 0.019608149 0.018442264 0.001835870 0.024732520 -0.005616220 -0.015462325 -0.069574028 0.003179365 0.011022842 0.002705730 0.020312030 -0.001833616 -0.020915988 -0.000044339 -0.005232859 0.013746496 -0.001694158 -0.004618689 -0.014774374 -0.000576519 -0.008044818 0.001985911 -0.007234299 -0.005394186 -0.001080709 0.002875637 0.015342902 0.049524093 -0.001512326 -0.008698273 -0.008894392 -0.002769934 -0.006138030 0.005017249 0.000916156 0.000058847 -0.002722802 -0.000061114 0.001745031 -0.001356151 -0.001711782 0.002105949 0.004626966 0.001323270 0.001643413 0.001705722 0.000156471 0.000396150 0.000820609 0.000499534 0.000235030 -0.001236039 0.000448896 0.000304869 -0.001036588 0.001269933 0.000235041 0.000146453 -0.003422482 -0.000282710 -0.003028826 0.069574028 0.013858329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.253126693236 -883.253167586548 -0.000040893312 -883.253167590605 -0.000000004057 -883.253167820053 -0.000000229449 -883.253167966585 -0.000000146531 -883.253167987978 -0.000000021393 -883.253167988343 -0.000000000366 -883.253167988341 0.000000000003 -883.253167988346 -0.000000000005 -883.253167988 9 8.798708551869e+02 -3.375780484526e+03 9.655961529184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O 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 -100.680122 -18.822205 -18.780360 -10.050334 -9.967463 -9.939103 -9.906721 -9.903171 -9.898977 -9.895822 -9.158964 -6.984163 -6.971418 -6.971249 -1.029376 -0.948808 -0.793529 -0.731454 -0.702425 -0.669941 -0.604648 -0.562326 -0.547387 -0.494621 -0.456405 -0.444999 -0.427790 -0.413961 -0.402788 -0.384391 -0.364977 -0.357889 -0.354682 -0.343673 -0.329579 -0.313887 -0.293725 -0.287433 -0.281468 -0.277443 -0.251086 -0.246573 -0.242782 -0.065917 -0.031712 0.028616 0.084904 0.097900 0.103286 0.110478 0.115769 0.128337 0.150398 0.153181 0.162429 0.165879 0.169954 0.183757 0.191869 0.204086 0.205456 0.209959 0.225302 0.232608 0.256448 0.272100 0.284910 0.293363 0.318600 0.323397 0.346461 0.357486 0.372166 0.382075 0.401017 0.419567 0.433288 0.443179 0.456357 0.474461 0.480115 0.487301 0.502759 0.531640 0.574871 0.611039 0.631756 0.661283 0.674729 0.697182 0.737349 0.745603 0.761152 0.793486 0.839598 0.852799 0.868976 0.906248 0.953766 0.968362 1.008309 1.021148 1.048961 1.079721 1.109663 1.115637 1.135736 1.166286 1.178574 1.211910 1.246552 1.296308 1.387274 1.407082 1.595185 1.694312 5.925755 5.926864 5.948296 8.710164 22.374265 22.477285 22.580507 22.610717 22.649173 22.657705 22.666008 41.448580 41.525507 217.588044 137.017073 29.115981 29.116927 15.957273 15.959280 15.956543 15.957798 15.957208 15.958325 15.958303 21.398139 20.480243 20.496754 20.496995 2.507616 2.853847 1.658158 2.262782 1.461797 1.848467 1.820503 1.451342 1.516660 1.576724 1.061279 1.460890 1.994175 1.452067 1.234671 1.362490 1.660938 1.509714 1.451566 1.271119 1.901882 1.373116 1.688415 1.884384 1.415315 1.499088 2.284377 2.248778 2.396424 2.287704 2.458644 1.545713 1.309504 1.086970 1.204435 1.291934 1.141186 1.533690 1.292652 1.593183 1.681754 1.556637 1.560749 1.435339 1.376773 1.230895 1.312427 1.245765 1.471971 1.590572 1.707461 1.097520 1.462680 1.538345 1.278203 1.430118 1.412881 1.765797 1.567129 1.939649 2.478619 2.499098 2.535441 2.095326 2.637218 2.013197 2.574055 2.450140 2.340069 2.196886 2.745163 2.677054 2.035695 2.018247 2.503504 2.554462 2.752623 3.049299 2.578639 2.887158 2.815173 2.938639 2.800149 2.906505 2.985922 2.998397 2.955582 3.237237 3.210148 3.112481 2.904885 2.662773 2.734855 2.778488 2.771905 2.780522 2.795597 2.745305 2.927944 2.899078 4.838995 5.209324 16.532183 16.521556 16.563880 34.777332 57.408631 57.412522 57.410603 57.410602 57.380168 57.387923 57.369493 105.853636 105.841737 561.761884 8.798708551869D+02 PT1033.900S Thu Jan 4 11:36:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C H H H H H H H H H H H -0.027808 -0.417971 -0.199662 -0.129757 -0.477907 -0.431011 -0.411433 -0.404050 -0.383255 0.124881 0.285852 0.297456 0.235833 0.233426 0.254856 0.228428 0.207595 0.214280 0.209315 0.214470 0.376460 0.00000 -9.93910 -9.90672 -9.90317 -9.89898 -9.89582 -9.15896 -6.98416 -6.97142 -6.97125 -1.02938 -0.94881 -0.79353 -0.73145 -0.70243 -0.66994 -0.60465 -0.56233 -0.54739 -0.49462 -0.45640 -0.44500 -0.42779 -0.41396 -0.40279 -0.38439 -0.36498 -0.35789 -0.35468 -0.34367 -0.32958 -0.31389 -0.29373 -0.28743 -0.28147 -0.27744 -0.25109 -0.24657 -0.24278 -0.06592 -0.03171 0.02862 0.08490 0.09790 0.10329 0.11048 0.11577 0.12834 0.15040 0.15318 0.16243 0.16588 0.16995 0.18376 0.19187 0.20409 0.20546 0.20996 0.22530 0.23261 0.25645 0.27210 0.28491 0.29336 0.31860 0.32340 0.34646 0.35749 0.37217 0.38208 0.40102 0.41957 0.43329 0.44318 0.45636 0.47446 0.48012 0.48730 0.50276 0.53164 0.57487 0.61104 0.63176 0.66128 0.67473 0.69718 0.73735 0.74560 0.76115 0.79349 0.83960 0.85280 0.86898 0.90625 0.95377 0.96836 1.00831 1.02115 1.04896 1.07972 1.10966 1.11564 1.13574 1.16629 1.17857 1.21191 1.24655 1.29631 1.38727 1.40708 1.59518 1.69431 5.92575 5.92686 5.94830 8.71016 22.37427 22.47728 22.58051 22.61072 22.64917 22.65770 22.66601 41.44858 41.52551 217.58804 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68012 -18.82221 -18.78036 -10.05033 -9.96746 -9.93910 -9.90672 -9.90317 -9.89898 -9.89582 -9.15896 -6.98416 -6.97142 -6.97125 -1.02938 -0.94881 -0.79353 -0.73145 -0.70243 -0.66994 -0.60465 -0.56233 -0.54739 -0.49462 -0.45640 -0.44500 -0.42779 -0.41396 -0.40279 -0.38439 -0.36498 -0.35789 -0.35468 -0.34367 -0.32958 -0.31389 -0.29373 -0.28743 -0.28147 -0.27744 -0.25109 -0.24657 -0.24278 -0.06592 -0.03171 0.02862 0.08490 0.09790 0.10329 0.11048 0.11577 0.12834 0.15040 0.15318 0.16243 0.16588 0.16995 0.18376 0.19187 0.20409 0.20546 0.20996 0.22530 0.23261 0.25645 0.27210 0.28491 0.29336 0.31860 0.32340 0.34646 0.35749 0.37217 0.38208 0.40102 0.41957 0.43329 0.44318 0.45636 0.47446 0.48012 0.48730 0.50276 0.53164 0.57487 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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 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 C 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 H 1S|2S|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 0.74382 1.22404 0.97403 1.01211 1.07787 0.93551 1.79357 1.79762 1.79636 0.22859 0.22834 0.22838 0.80037 0.85103 0.83580 0.80353 0.90119 0.85778 1.13237 0.85936 0.95440 0.89145 1.00802 1.24648 1.18919 0.22590 0.49296 0.41449 1.13254 0.85915 0.97706 0.85177 1.28701 1.03499 1.05340 0.44495 0.37785 0.21129 1.17430 0.81405 0.72471 0.60565 0.83759 0.91107 0.88898 0.03271 0.08401 0.06078 1.17457 0.81393 0.72781 0.77911 0.79046 0.88487 0.83702 0.10055 0.17855 0.12311 1.17429 0.81423 0.72241 0.65138 0.92630 0.84816 0.88227 0.18713 0.05950 0.15198 1.17427 0.81424 0.72328 0.62400 0.91809 0.86278 0.88799 0.20057 0.06259 0.13792 1.17429 0.81428 0.72187 0.63155 0.88247 0.88327 0.89189 0.12504 0.13954 0.13443 1.17429 0.81429 0.72236 0.62614 0.88685 0.88177 0.89010 0.13547 0.11862 0.12823 1.17471 0.81387 0.81057 0.26110 0.85075 0.71200 0.84839 0.11831 0.19169 0.08119 0.50670 0.20650 0.51280 0.19206 0.51086 0.25998 0.51276 0.25075 0.50698 0.24692 0.51209 0.25653 0.51434 0.27700 0.51371 0.28097 0.51480 0.27811 0.51156 0.27398 0.47208 0.14739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C H H H H H H H H H H H -0.089943 -0.414624 -0.230007 -0.133847 -0.409981 -0.417649 -0.405736 -0.398625 -0.378109 0.137407 0.286798 0.295137 0.229153 0.236496 0.246096 0.231379 0.208658 0.205315 0.207096 0.214457 0.380529 0.00000 5.35416822e-01 -6.75655487e-01 1.41634486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3609 -1.7173 0.3600 2.2206 -63.7393 -68.3551 -70.7512 2.8904 2.8536 -1.2047 3.8759 -0.7399 -3.1360 2.8904 2.8536 -1.2047 91.5726 -42.1586 -6.7397 25.2779 -25.3572 -8.5833 2.3525 -12.1761 -7.5938 3.2313 -960.4884 -682.1310 -414.9714 64.0254 15.6492 98.4646 -14.7708 39.8714 -8.9789 -307.1958 -278.0715 -172.9337 -2.2616 10.3963 25.1082 0 -883.253168 3.911E-9 1.373E-5 2.8816469,-0.5501087,-2.3315382,2.1489078,2.1215868,-0.8956642 C01 [X(C7H11Cl1O2)] 0.5354168 -0.6756555 0.1416345 @ 0.000024092 0.000001459 -0.000006697 -0.000009930 -0.000019669 0.000002373 0.000007503 -0.000002385 -0.000018149 0.000043983 0.000014778 -0.000032622 0.000002761 -0.000001685 0.000006867 -0.000015211 -0.000024402 0.000025104 0.000006329 0.000012013 0.000002121 -0.000013218 0.000009789 -0.000006218 -0.000004180 0.000010863 -0.000005692 -0.000011152 -0.000012747 0.000043841 0.000002800 -0.000011635 0.000014212 0.000017385 0.000005759 0.000001620 -0.000003468 -0.000002733 -0.000001642 -0.000009245 -0.000007945 -0.000003347 -0.000000189 0.000012048 0.000001802 0.000006422 0.000015786 -0.000006080 -0.000013968 0.000001501 -0.000008612 -0.000006509 -0.000006886 -0.000006644 -0.000008050 0.000011947 -0.000005551 -0.000005852 0.000011887 -0.000007424 -0.000010304 -0.000017743 0.000010739 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230413 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16833.inp" -scrdir="/scratch/" chk=000230413-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 000230413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 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 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 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 (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| 0.000468 0.000120 0.012253 0.003359 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.626733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.0603246707 130 296 130 43 43 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 21 21 21 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 0 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.159389 0.000000 4.717289 2.317031 0.000000 2.795701 2.412296 2.495697 0.000000 1.923697 3.755744 2.853860 1.545654 0.000000 3.343233 2.970133 3.557731 1.560318 2.576089 0.000000 2.827066 4.507979 3.218736 2.585197 1.533593 2.990533 0.000000 3.976257 3.816649 3.775410 2.576040 2.990817 1.545975 2.553801 0.000000 3.363007 4.817614 4.097293 3.010436 2.569449 2.549936 1.545204 1.547463 0.000000 4.165935 1.401727 1.252368 1.526030 2.512872 2.551623 3.216058 3.181528 3.804432 0.000000 2.815241 2.583138 3.168682 1.107080 2.177585 2.174406 3.513937 3.508845 3.963303 2.117982 0.000000 2.416697 3.993526 2.727610 2.202641 1.100585 3.538840 2.191755 3.991801 3.528221 2.708885 2.568285 0.000000 2.916608 3.874461 4.492181 2.164038 2.858650 1.106368 3.373954 2.179781 2.810013 3.472342 2.412041 3.866518 0.000000 4.304409 2.579226 3.845799 2.185112 3.517413 1.103918 3.997080 2.201705 3.517795 2.720859 2.525017 4.360686 1.784216 0.000000 3.789507 4.262559 2.575298 2.883782 2.129179 3.422401 1.109073 2.847041 2.185777 2.947985 3.895021 2.452583 4.074806 4.256653 0.000000 2.921944 5.533707 4.060025 3.522070 2.166517 3.980997 1.104508 3.517149 2.196709 4.196628 4.315594 2.521067 4.177620 5.031506 1.781266 0.000000 4.693751 4.573563 4.813180 3.526553 4.003760 2.178127 3.513025 1.106453 2.190539 4.161561 4.329552 5.045269 2.499568 2.533635 3.855274 4.359791 0.000000 4.750508 3.474445 3.270232 2.870059 3.383469 2.189913 2.842577 1.109847 2.186322 2.902242 3.885600 4.207008 3.099433 2.526339 2.686994 3.859765 1.777459 0.000000 4.340871 5.585934 4.666399 4.014006 3.511147 3.511818 2.177371 2.192623 1.106203 4.579688 5.018973 4.347847 3.824750 4.365924 2.488787 2.540740 2.541925 2.503265 0.000000 2.972906 5.475886 4.961534 3.415322 2.883446 2.826344 2.178236 2.181880 1.107494 4.519330 4.162176 3.887158 2.634307 3.837441 3.094427 2.496058 2.499533 3.096843 1.780462 0.000000 6.013966 0.995852 2.386440 3.280908 4.472103 3.870796 5.101510 4.508278 5.489279 1.967823 3.498305 4.566158 4.830022 3.454414 4.660592 6.104990 5.257400 3.959382 6.144350 6.252644 0.000000 C7H11ClO2 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 0 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5303387 0.8391886 0.7421031 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= 3741 NPrTT= 18387 LenC2= 3584 LenP2D= 12636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.21D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.006538447493 -882.974402238435 0.032136209058 -883.155347146695 -0.180944908260 -882.976867849886 0.178479296809 -883.228981998758 -0.252114148872 -883.252298281879 -0.023316283121 -883.252904509339 -0.000606227461 -883.252973886920 -0.000069377581 -883.252979055458 -0.000005168537 -883.253087682591 -0.000108627134 -883.253087953870 -0.000000271279 -883.253087850954 0.000000102916 -883.253088044829 -0.000000193875 -883.253088066554 -0.000000021725 -883.253088067308 -0.000000000754 -883.253088067332 -0.000000000024 -883.253088067322 0.000000000010 -883.253088067 17 8.798711303484e+02 -3.375780609750e+03 9.655960666632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387090. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.03D+02 3.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 7.14D+01 2.30D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.16D-01 3.46D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 6.27D-05 7.51D-04. 37 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 6.76D-09 9.96D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 4.57D-13 5.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.046 2.101 75.960 2.841 1.665 82.532 155.816 9.282 113.331 13.945 6.488 159.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.700S Thu Jan 4 11:39:09 2018 -100.68014 -18.82221 -18.78036 -10.05033 -9.96745 -9.93909 -9.90672 -9.90316 -9.89897 -9.89581 -9.15898 -6.98418 -6.97143 -6.97127 -1.02938 -0.94881 -0.79352 -0.73146 -0.70243 -0.66994 -0.60465 -0.56232 -0.54738 -0.49462 -0.45638 -0.44500 -0.42779 -0.41396 -0.40279 -0.38439 -0.36498 -0.35789 -0.35468 -0.34368 -0.32958 -0.31389 -0.29373 -0.28743 -0.28147 -0.27744 -0.25109 -0.24658 -0.24278 -0.06591 -0.03171 0.02861 0.08490 0.09790 0.10330 0.11048 0.11577 0.12833 0.15040 0.15318 0.16243 0.16588 0.16995 0.18376 0.19187 0.20409 0.20546 0.20996 0.22530 0.23260 0.25645 0.27210 0.28491 0.29336 0.31859 0.32343 0.34647 0.35749 0.37217 0.38207 0.40101 0.41958 0.43329 0.44320 0.45635 0.47448 0.48012 0.48730 0.50276 0.53164 0.57487 0.61104 0.63178 0.66129 0.67473 0.69721 0.73736 0.74560 0.76118 0.79348 0.83960 0.85280 0.86900 0.90629 0.95377 0.96837 1.00833 1.02115 1.04895 1.07972 1.10967 1.11563 1.13574 1.16630 1.17858 1.21193 1.24654 1.29632 1.38728 1.40709 1.59517 1.69431 5.92573 5.92682 5.94832 8.71015 22.37427 22.47729 22.58052 22.61073 22.64918 22.65772 22.66602 41.44858 41.52551 217.58803 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 Cl O O C C C C C C C H H H H H H H H H H H -0.089944 -0.414608 -0.230005 -0.133347 -0.409882 -0.418144 -0.405884 -0.398419 -0.377889 0.137227 0.286709 0.295083 0.229227 0.236562 0.246073 0.231383 0.208600 0.205260 0.207051 0.214404 0.380542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.089944 -0.034066 -0.230005 0.153362 -0.114799 0.047645 0.071573 0.015441 0.043566 0.137227 0.00000 6.89547932e-01 4.97457687e-01 -2.00341903e-01 9.70459637e+01 2.10128908e+00 7.59600305e+01 2.84073683e+00 1.66527199e+00 8.25315174e+01 -20.6537 0.0024 0.0028 0.0031 7.1329 15.2644 32.8462 99.1734 130.3043 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 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