Gaussian 09 GINC-KIMIK2072 CBGUSER 000222340 EM64L-G09RevD.01 30-Nov-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 227.5795999999999 0 1 AuxInfo=1/0/N:15,13,12,6,9,11,7,16,5,10,8,14,1,4,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s6;s2;s3s4;s12;s1s14;s6;s6;s7;s9;s11;s12;s13;s13;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1670.inp" -scrdir="/scratch/" chk=000222340.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 000222340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 13 13 13 14 15 15 16 16 16 8 13 10 14 14 6 7 9 12 17 18 8 19 10 11 20 11 21 15 22 23 24 25 16 26 27 28 29 1.7681 1.3678 1.4509 1.4101 1.3828 1.2007 1.5051 1.3949 1.4089 1.5029 1.1141 1.1119 1.4106 1.0898 1.4104 1.3913 1.088 1.4007 1.0914 1.3312 1.0922 1.0963 1.0936 1.0963 1.5102 1.0804 1.0797 1.1123 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 10 6 6 7 5 5 5 12 12 17 5 5 8 2 2 7 5 5 11 3 3 8 9 9 10 6 6 15 2 2 2 23 23 24 3 3 4 12 12 26 1 1 1 14 14 28 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 14 7 9 9 12 17 18 17 18 18 8 19 19 7 10 10 11 20 20 8 11 11 10 21 21 15 22 22 23 24 25 24 25 25 4 16 16 26 27 27 14 28 29 28 29 29 118.3992 119.8866 120.0467 119.9185 120.0348 111.7457 110.1865 110.5007 108.9247 110.6463 104.5888 120.202 121.4677 118.3303 112.3428 128.6103 119.0272 120.3458 119.9046 119.7495 118.0193 121.1398 120.6937 119.6911 120.6154 119.6884 123.1619 115.0026 121.8321 110.264 109.7379 101.7394 111.4881 111.5767 111.6217 124.752 107.5215 127.6833 123.0559 124.1318 112.8122 109.8648 108.9105 108.9616 110.8448 110.0122 108.2016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 14 14 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 17 17 18 18 5 5 19 19 2 2 7 7 5 5 20 20 3 3 8 8 6 6 22 22 3 3 3 4 4 4 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 8 8 13 13 13 10 10 14 14 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 7 10 23 24 25 8 11 4 16 12 17 18 12 17 18 8 19 8 19 11 20 11 20 15 22 15 22 15 22 2 10 2 10 3 11 3 11 10 21 10 21 9 21 9 21 26 27 26 27 1 28 29 1 28 29 174.7379 -6.9169 59.7206 -63.4625 178.2171 138.6294 -45.7523 -0.1057 177.656 97.7866 -140.9701 -25.884 -82.2364 39.007 154.093 179.6411 -0.4558 -0.3359 179.5672 -179.9876 -0.0926 -0.0106 179.8844 -154.8067 25.8563 83.2216 -96.1154 -31.2182 149.4447 179.3012 0.78 -0.605 -179.1262 -3.5048 -179.1435 174.7448 -0.8939 -0.0985 179.0787 -179.9936 -0.8164 -174.9443 5.8708 0.5572 -178.6277 -179.1105 1.0077 0.1824 -179.6995 59.8504 -60.5671 179.8031 -122.4734 117.1091 -2.5207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7053 LenP2D= 23027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00146 0.00249 0.00276 0.00888 0.01276 0.01575 0.01697 0.01964 0.02032 0.02056 0.02071 0.02099 0.02132 0.02140 0.02179 0.02298 0.03039 0.03069 0.04798 0.04944 0.06233 0.06515 0.07656 0.09979 0.10143 0.10666 0.13550 0.15009 0.15642 0.15904 0.15977 0.16014 0.16022 0.16040 0.16053 0.16100 0.16184 0.16353 0.19745 0.21909 0.22057 0.22286 0.22689 0.23505 0.24088 0.24687 0.24857 0.25566 0.25813 0.26657 0.30980 0.31867 0.32117 0.32272 0.32392 0.32408 0.32798 0.33524 0.34119 0.34219 0.34487 0.34578 0.34767 0.34844 0.35084 0.36000 0.36159 0.38548 0.40120 0.41281 0.42710 0.43946 0.44424 0.46170 0.47444 0.49822 0.54140 0.60908 0.74003 0.97119 RFO step: Lambda=-4.63198980D-08. 1 2 3 0.00186422 0.00000239 0.00000000 0.00000181 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.57108 2.63898 2.78894 2.72026 2.65263 2.35482 2.89138 2.66540 2.68179 2.86724 2.09560 2.09489 2.67854 2.06882 2.69053 2.65948 2.07039 2.66773 2.06415 2.56338 2.08008 2.08006 2.08802 2.08042 2.86804 2.07048 2.07403 2.07472 2.07266 2.11262 2.12838 2.10776 2.10473 2.07027 1.99319 1.89094 1.91096 1.90790 1.90081 1.85506 2.12905 2.10762 2.04650 1.99815 2.22159 2.06274 2.10400 2.09448 2.08469 2.05697 2.11759 2.10325 2.09699 2.09910 2.08707 2.18041 2.01870 2.08406 1.94398 1.94073 1.82082 1.91198 1.92650 1.91835 2.19396 1.90700 2.18213 2.12274 2.12192 2.03853 1.91986 1.84878 1.84504 1.95566 1.92256 1.96695 2.69909 -0.48399 1.35311 -0.78484 -2.85180 2.47942 -0.77284 -0.01124 3.11630 0.69141 2.82205 -1.44501 -2.48189 -0.35125 1.66488 3.10896 -0.02916 -0.00155 -3.13967 -3.11507 0.03175 -0.00451 -3.14088 -2.17504 0.97321 1.98683 -1.14810 -0.03309 3.11516 3.11442 0.01028 -0.03052 -3.13467 -0.08006 -3.11194 3.01870 -0.01318 0.00155 -3.13423 3.13794 0.00217 -3.02052 0.11530 0.00750 -3.13987 -3.12311 0.01805 0.01159 -3.13044 1.41187 -0.63974 -2.84427 -1.74366 2.48791 0.28339 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -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 0.00000 -0.00002 -0.00002 -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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00047 -0.00010 0.00006 0.00016 -0.00015 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00006 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00006 -0.00023 -0.00004 0.00001 0.00002 0.00012 0.00002 -0.00010 0.00003 0.00006 -0.00015 0.00004 -0.00014 0.00010 0.00021 -0.00011 -0.00010 -0.00007 0.00006 0.00001 0.00020 -0.00030 0.00009 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00003 0.00007 0.00006 -0.00004 -0.00003 0.00004 0.00012 -0.00016 0.00010 0.00007 -0.00017 -0.00025 -0.00014 -0.00010 0.00028 0.00000 0.00017 -0.00050 -0.00065 0.00078 0.00075 0.00073 -0.00144 -0.00148 -0.00030 -0.00024 -0.00067 -0.00053 -0.00076 -0.00079 -0.00065 -0.00087 -0.00015 -0.00020 -0.00004 -0.00009 0.00019 0.00022 0.00007 0.00010 -0.00024 -0.00017 -0.00038 -0.00030 -0.00024 -0.00017 -0.00017 -0.00003 -0.00012 0.00001 0.00015 0.00022 0.00000 0.00007 -0.00004 0.00004 -0.00006 0.00001 0.00000 -0.00007 -0.00004 -0.00011 0.00009 -0.00002 0.00001 -0.00010 0.00043 0.00059 0.00016 0.00049 0.00065 0.00022 0.00000 -0.00008 -0.00001 0.00011 0.00000 -0.00001 0.00002 -0.00009 0.00007 -0.00005 0.00001 -0.00001 0.00008 0.00001 -0.00005 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00018 0.00008 -0.00010 0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00001 -0.00004 -0.00013 0.00020 -0.00006 -0.00006 0.00001 0.00005 0.00022 -0.00025 0.00002 0.00004 0.00003 -0.00007 0.00004 -0.00002 -0.00002 0.00004 -0.00006 -0.00008 0.00004 0.00002 0.00004 -0.00003 0.00002 0.00000 0.00004 0.00005 -0.00008 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00124 0.00147 -0.00114 -0.00117 -0.00114 -0.00177 -0.00181 -0.00046 -0.00032 0.00001 -0.00004 -0.00004 0.00016 0.00011 0.00011 0.00017 0.00018 0.00003 0.00004 -0.00014 -0.00013 0.00001 0.00002 0.00014 0.00001 0.00022 0.00009 0.00016 0.00003 0.00013 -0.00009 0.00012 -0.00010 -0.00018 -0.00013 0.00006 0.00011 0.00001 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00007 -0.00003 -0.00019 0.00009 -0.00005 0.00022 0.00062 0.00060 0.00058 0.00076 0.00074 0.00072 0.00048 -0.00017 0.00005 0.00027 -0.00015 0.00004 0.00001 -0.00003 0.00006 -0.00006 0.00003 0.00002 0.00008 0.00001 -0.00006 -0.00002 -0.00001 -0.00004 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00007 0.00003 0.00003 -0.00004 -0.00001 0.00003 -0.00041 0.00004 -0.00009 0.00005 0.00010 -0.00002 -0.00011 0.00003 0.00011 -0.00013 0.00008 -0.00013 0.00005 0.00008 0.00009 -0.00016 -0.00014 0.00007 0.00006 0.00042 -0.00055 0.00012 0.00006 0.00000 -0.00006 0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 0.00010 -0.00002 0.00001 0.00002 0.00014 -0.00016 0.00014 0.00012 -0.00026 -0.00028 -0.00011 -0.00013 0.00028 0.00002 0.00017 0.00074 0.00082 -0.00035 -0.00042 -0.00041 -0.00321 -0.00329 -0.00075 -0.00055 -0.00066 -0.00057 -0.00079 -0.00063 -0.00054 -0.00076 0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00009 0.00008 0.00012 -0.00010 -0.00015 -0.00016 -0.00021 -0.00008 -0.00014 -0.00004 -0.00012 -0.00001 -0.00008 -0.00003 0.00009 0.00006 0.00018 -0.00002 0.00001 -0.00006 -0.00003 -0.00004 -0.00007 -0.00011 -0.00014 -0.00010 0.00007 -0.00004 0.00013 0.00105 0.00119 0.00074 0.00125 0.00139 0.00094 3.57155 2.63881 2.78899 2.72053 2.65248 2.35487 2.89139 2.66537 2.68185 2.86717 2.09563 2.09491 2.67862 2.06883 2.69047 2.65946 2.07038 2.66768 2.06419 2.56335 2.08009 2.08007 2.08799 2.08042 2.86811 2.07051 2.07406 2.07468 2.07265 2.11265 2.12797 2.10780 2.10464 2.07032 1.99329 1.89092 1.91085 1.90793 1.90092 1.85493 2.12913 2.10750 2.04656 1.99823 2.22168 2.06258 2.10386 2.09456 2.08476 2.05739 2.11705 2.10337 2.09705 2.09910 2.08702 2.18047 2.01866 2.08404 1.94392 1.94071 1.82080 1.91207 1.92648 1.91836 2.19398 1.90714 2.18197 2.12287 2.12204 2.03827 1.91958 1.84867 1.84491 1.95594 1.92258 1.96712 2.69983 -0.48317 1.35275 -0.78526 -2.85222 2.47621 -0.77613 -0.01199 3.11574 0.69075 2.82147 -1.44580 -2.48252 -0.35179 1.66412 3.10898 -0.02918 -0.00155 -3.13972 -3.11502 0.03184 -0.00443 -3.14076 -2.17514 0.97306 1.98667 -1.14832 -0.03318 3.11502 3.11438 0.01015 -0.03053 -3.13476 -0.08010 -3.11185 3.01875 -0.01300 0.00152 -3.13422 3.13788 0.00214 -3.02056 0.11523 0.00739 -3.14001 -3.12321 0.01812 0.01155 -3.13031 1.41292 -0.63855 -2.84352 -1.74241 2.48930 0.28433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.009671 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 13 13 13 14 15 15 16 16 16 8 13 10 14 14 6 7 9 12 17 18 8 19 10 11 20 11 21 15 22 23 24 25 16 26 27 28 29 1.8897 1.3965 1.4758 1.4395 1.4037 1.2461 1.5301 1.4105 1.4191 1.5173 1.1089 1.1086 1.4174 1.0948 1.4238 1.4073 1.0956 1.4117 1.0923 1.3565 1.1007 1.1007 1.1049 1.1009 1.5177 1.0956 1.0975 1.0979 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 10 6 6 7 5 5 5 12 12 17 5 5 8 2 2 7 5 5 11 3 3 8 9 9 10 6 6 15 2 2 2 23 23 24 3 3 4 12 12 26 1 1 1 14 14 28 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 14 7 9 9 12 17 18 17 18 18 8 19 19 7 10 10 11 20 20 8 11 11 10 21 21 15 22 22 23 24 25 24 25 25 4 16 16 26 27 27 14 28 29 28 29 29 121.0444 121.9474 120.7658 120.5924 118.6176 114.2012 108.3431 109.4898 109.3145 108.9083 106.287 121.9858 120.758 117.256 114.4857 127.2875 118.1864 120.5501 120.0051 119.4442 117.8557 121.3292 120.5074 120.1488 120.2698 119.5806 124.9283 115.663 119.4076 111.3816 111.1959 104.3251 109.5481 110.3802 109.9132 125.7048 109.2631 125.0268 121.6238 121.5772 116.799 109.9996 105.9274 105.713 112.051 110.1548 112.6979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 14 14 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 17 17 18 18 5 5 19 19 2 2 7 7 5 5 20 20 3 3 8 8 6 6 22 22 3 3 3 4 4 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 8 8 13 13 13 10 10 14 14 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 7 10 23 24 25 8 11 4 16 12 17 18 12 17 18 8 19 8 19 11 20 11 20 15 22 15 22 15 22 2 10 2 10 3 11 3 11 10 21 10 21 9 21 9 21 26 27 26 27 1 28 29 1 28 154.6466 -27.7304 77.5274 -44.968 -163.3964 142.0604 -44.2803 -0.644 178.5507 39.6148 161.6913 -82.7928 -142.2015 -20.1251 95.3908 178.1303 -1.6708 -0.0886 -179.8897 -178.4805 1.8191 -0.2584 -179.9589 -124.6208 55.7609 113.8368 -65.7816 -1.8961 178.4855 178.4434 0.5889 -1.7489 -179.6034 -4.5872 -178.301 172.9585 -0.7553 0.0887 -179.5779 179.7908 0.1242 -173.0628 6.6062 0.4298 -179.9013 -178.9411 1.0341 0.6641 -179.3608 80.8944 -36.6545 -162.9645 -99.9042 142.5469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.5795999999999 AuxInfo=1/0/N:15,13,12,6,9,11,7,16,5,10,8,14,1,4,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s6;s2;s3s4;s12;s1s14;s6;s6;s7;s9;s11;s12;s13;s13;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.515461 0.000000 2.947574 2.932491 0.000000 3.668559 4.769314 2.290510 0.000000 6.971885 3.610165 4.204044 5.028776 0.000000 8.458070 4.816859 5.708748 6.417218 1.505070 0.000000 6.198722 2.308178 3.705590 4.989273 1.394947 2.512682 0.000000 4.796604 1.367825 2.417888 4.010199 2.432155 3.811704 1.410598 0.000000 6.596161 4.168859 3.710860 4.108849 1.408889 2.522985 2.428629 2.809743 0.000000 4.250884 2.503536 1.410143 2.779873 2.796853 4.301898 2.430960 1.410361 2.414124 0.000000 5.323876 3.747162 2.448097 2.857921 2.429240 3.803879 2.809999 2.442891 1.391272 1.400669 0.000000 9.229826 5.565381 6.396067 7.315653 2.490004 1.502927 3.388661 4.614323 3.259193 5.054100 4.502501 0.000000 3.258737 1.450926 2.644207 4.512228 4.845428 6.162136 3.657478 2.421558 5.118361 2.946635 4.343380 6.909618 0.000000 2.687225 4.125148 1.382754 1.200688 5.083699 6.562368 4.785935 3.585344 4.332069 2.417375 2.973345 7.350833 3.646527 0.000000 10.434883 6.539803 7.652310 8.631261 3.713846 2.493954 4.441268 5.739303 4.578041 6.316698 5.828771 1.331230 7.934504 8.650200 0.000000 1.768065 4.907970 2.334503 2.437014 6.451321 7.949387 6.010213 4.690088 5.749332 3.679526 4.371530 8.649972 4.029072 1.510151 9.931679 0.000000 8.951383 5.626386 6.194615 6.517938 2.159533 1.114063 3.348215 4.528443 2.705491 4.798405 4.059090 2.141494 6.901501 6.857969 2.965805 8.314237 0.000000 8.762154 4.797966 6.193211 6.992508 2.161909 1.111936 2.646368 4.037731 3.407257 4.809573 4.562477 2.161871 6.204561 7.094954 2.687448 8.456676 1.761130 0.000000 6.806682 2.466792 4.567155 5.962653 2.172688 2.742958 1.089765 2.153222 3.426751 3.410214 3.899548 3.529355 3.914299 5.699526 4.314742 6.839054 3.686046 2.453659 0.000000 7.463667 5.255922 4.592819 4.630259 2.167316 2.726068 3.412623 3.897760 1.088027 3.400292 2.149814 3.275476 6.190041 5.030895 4.533606 6.449820 2.536665 3.743045 4.327091 0.000000 5.346464 4.652553 2.685176 2.419978 3.422525 4.683361 3.901261 3.427867 2.161766 2.160357 1.091358 5.294720 5.019223 2.752095 6.624256 4.085154 4.775965 5.519199 4.990766 2.487001 0.000000 8.873315 5.545097 5.988003 6.959124 2.608622 2.199825 3.528758 4.519307 3.001625 4.738582 4.101593 1.092187 6.780255 6.937511 2.121030 8.169193 2.778898 3.064303 3.887632 2.973004 4.783821 0.000000 2.849526 2.099739 2.228661 4.339647 5.091120 6.477045 4.043854 2.722831 5.163210 2.870755 4.230048 7.058824 1.096304 3.295572 8.131408 3.454675 7.228054 6.677566 4.450494 6.194157 4.765509 6.760081 0.000000 2.797733 2.091123 2.565345 3.936017 5.063247 6.413067 3.995652 2.739598 5.194876 2.996034 4.327136 7.336415 1.093573 3.201430 8.418006 3.622372 7.011222 6.458840 4.356213 6.226485 4.894974 7.250944 1.810002 0.000000 3.838592 1.988547 3.722023 5.567433 5.594493 6.791438 4.291397 3.253462 6.043189 3.991230 5.376208 7.497503 1.096296 4.688084 8.408417 4.904333 7.598514 6.690759 4.288344 7.127866 6.096323 7.439285 1.813205 1.811431 0.000000 11.097225 7.267257 8.303248 9.365969 4.581795 3.493334 5.277296 6.497776 5.325726 7.025139 6.519317 2.123319 8.628578 9.332479 1.080407 10.554670 3.940978 3.751223 5.156836 5.219154 7.252626 2.496702 8.732059 9.189523 9.080541 0.000000 10.946804 6.874755 8.242541 9.168371 4.165974 2.783188 4.790519 6.169138 5.173900 6.875364 6.455879 2.133288 8.310406 9.227949 1.079706 10.543967 3.131513 2.575371 4.486599 5.159620 7.301331 3.103880 8.633547 8.748649 8.712206 1.799332 0.000000 2.374472 5.228158 2.620126 3.138963 6.684241 8.170631 6.283148 4.989516 5.944891 3.955293 4.574343 8.689809 4.396533 2.171019 9.956865 1.112338 8.595580 8.752410 7.120973 6.607706 4.235158 8.091868 3.586557 4.247719 5.236556 10.480350 10.655677 0.000000 2.375722 5.900819 3.303763 2.627167 7.243006 8.718345 6.904203 5.629130 6.429221 4.548097 5.054729 9.474776 5.014835 2.161042 10.778802 1.113113 8.976058 9.249671 7.764940 7.023782 4.596085 8.996761 4.524104 4.465370 5.863158 11.421982 11.381547 1.802727 0.000000 1.1835017 0.2126023 0.1871547 -9.98095 -9.97066 -9.97033 -9.93473 -9.91363 -9.91217 -9.90259 -9.90093 -9.90030 -9.90009 -9.88408 -9.19760 -7.02368 -7.00915 -7.00876 -1.06030 -0.99133 -0.97822 -0.82791 -0.79236 -0.73594 -0.70187 -0.69589 -0.66879 -0.63458 -0.62204 -0.57901 -0.55939 -0.52048 -0.50321 -0.48053 -0.46253 -0.45586 -0.45513 -0.43486 -0.42830 -0.41553 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71681 -18.83147 -18.79268 -18.78996 -10.05620 -9.98095 -9.97066 -9.97033 -9.93473 -9.91363 -9.91217 -9.90259 -9.90093 -9.90030 -9.90009 -9.88408 -9.19760 -7.02368 -7.00915 -7.00876 -1.06030 -0.99133 -0.97822 -0.82791 -0.79236 -0.73594 -0.70187 -0.69589 -0.66879 -0.63458 -0.62204 -0.57901 -0.55939 -0.52048 -0.50321 -0.48053 -0.46253 -0.45586 -0.45513 -0.43486 -0.42830 -0.41553 -0.41117 -0.39652 -0.39161 -0.38880 -0.38609 -0.38184 -0.35725 -0.34810 -0.34255 -0.32746 -0.31360 -0.30771 -0.30484 -0.29370 -0.27810 -0.27452 -0.27086 -0.25131 -0.22576 -0.21986 -0.19154 -0.08207 -0.03786 -0.03106 -0.01357 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1.475843 2.838903 4.637966 4.933814 6.245114 3.707575 2.500803 5.227418 3.076931 4.468014 6.576767 0.000000 2.799344 4.187453 1.403709 1.246119 5.208673 6.713149 4.877494 3.671040 4.437461 2.486157 3.053021 7.654456 3.787339 0.000000 10.443535 5.780306 7.587289 8.807744 3.671688 2.549307 3.876774 5.263353 4.980559 6.234830 6.116594 1.356482 7.191498 8.696490 0.000000 1.889732 4.957269 2.383168 2.455039 6.578649 8.102525 6.100756 4.776161 5.865633 3.761884 4.469766 8.931898 4.217956 1.517701 9.961797 0.000000 9.412581 5.779896 6.243195 6.868273 2.153782 1.108945 3.429567 4.615136 2.636715 4.837502 4.034306 2.155208 7.076163 7.049923 3.217488 8.460028 0.000000 9.133525 5.280035 6.266871 6.870100 2.168364 1.108569 3.019104 4.305278 3.114486 4.836874 4.357771 2.149691 6.513861 7.071601 2.654164 8.506358 1.774322 0.000000 7.224457 2.515497 4.598811 6.132347 2.183426 2.778488 1.094774 2.151495 3.435673 3.417519 3.904632 2.736806 3.921033 5.790401 3.280668 6.924768 3.805819 3.116948 0.000000 7.762382 5.326494 4.647459 4.772871 2.183886 2.770531 3.430151 3.936910 1.095602 3.431980 2.167221 4.101079 6.304508 5.131268 5.300693 6.564829 2.404122 3.265454 4.350326 0.000000 5.591539 4.687039 2.716694 2.503628 3.444986 4.734142 3.902452 3.447635 2.173356 2.169891 1.092301 5.892950 5.158663 2.817459 7.099279 4.183492 4.724643 5.208505 4.996859 2.496531 0.000000 9.586255 5.140199 6.475179 7.883901 2.871348 2.227176 3.214190 4.444535 3.954587 5.194290 4.994302 1.100731 6.609739 7.648815 2.125548 8.832551 2.607860 3.114830 3.009312 4.293238 5.906741 0.000000 3.134750 2.138739 2.476151 4.443727 5.412332 6.811857 4.287671 2.949306 5.506745 3.157270 4.555626 7.155824 1.100721 3.386537 7.893631 3.504601 7.542713 7.204512 4.634561 6.553039 5.088747 7.050833 0.000000 3.373487 2.139666 2.797326 4.059358 4.996935 6.323314 3.918655 2.735942 5.152532 3.050311 4.335503 6.866043 1.104930 3.412628 7.474483 3.966039 7.130398 6.447403 4.251298 6.179624 4.937279 7.041594 1.801762 0.000000 4.361005 2.047958 3.927973 5.686236 5.663447 6.843895 4.332778 3.332933 6.138053 4.121347 5.495948 6.998534 1.100911 4.838937 7.441888 5.125549 7.758294 7.056412 4.281912 7.226720 6.235127 7.045225 1.807652 1.805962 0.000000 11.091133 6.276198 8.276263 9.672285 4.568456 3.546388 4.610143 5.928777 5.887717 6.984477 6.965601 2.144543 7.695722 9.463218 1.095649 10.654414 4.140783 3.747223 3.884025 6.237095 7.962302 2.471614 8.371873 8.095614 7.838796 0.000000 10.654533 6.113683 7.932698 8.954389 3.990766 2.816978 4.222207 5.599029 5.269699 6.561126 6.421571 2.145648 7.439497 8.949709 1.097531 10.266601 3.514454 2.460824 3.629936 5.550073 7.391547 3.113848 8.240393 7.586096 7.662045 1.867981 0.000000 2.432107 4.950611 2.520757 3.274440 6.714754 8.235437 6.185826 4.856965 6.060036 3.928115 4.693773 8.927397 4.299490 2.181726 9.990196 1.097894 8.579740 8.761203 6.970782 6.783086 4.464715 8.696013 3.395531 4.328612 5.161381 10.599907 10.404204 0.000000 2.428312 6.003105 3.314916 2.626854 7.337555 8.838901 6.994742 5.724842 6.478813 4.596313 5.076522 9.766521 5.262022 2.157200 10.829283 1.096804 9.110488 9.212539 7.871194 7.051581 4.582178 9.688444 4.583678 4.905185 6.157416 11.565590 11.103363 1.826927 0.000000 1.1128228 0.2046868 0.1777716 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= 183 184 185 185 185 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7017 LenP2D= 22737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1149.46798524845 -1149.41854412114 0.049441127314 -1149.61588564253 -0.197341521395 -1149.30450221652 0.311383426015 -1149.74482400329 -0.440321786776 -1149.76885719277 -0.024033189477 -1149.77181986126 -0.002962668486 -1149.77197128344 -0.000151422183 -1149.77198764758 -0.000016364135 -1149.77199345315 -0.000005805579 -1149.77204664300 -0.000053189847 -1149.77204682797 -0.000000184967 -1149.77204677638 0.000000051584 -1149.77204696499 -0.000000188605 -1149.77204698858 -0.000000023591 -1149.77204698955 -0.000000000972 -1149.77204698959 -0.000000000032 -1149.77204698963 -0.000000000048 -1149.77204698965 -0.000000000013 -1149.77204699 19 1.146187255583e+03 -5.044174242239e+03 1.577911180017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70055879e-01 -1.00099579e-01 -6.02607306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019222313 0.038418858 0.014064334 -0.001882294 0.007616333 0.001641231 -0.000225869 0.005540037 -0.008948123 0.000743776 -0.061582359 0.033769332 -0.005716628 -0.002395885 0.007919093 -0.001006135 -0.003881118 0.015494180 0.001042307 -0.005475587 -0.001931488 -0.014530959 -0.001317886 0.001759777 -0.003387795 -0.004652658 -0.001425112 -0.007099092 0.002496125 0.003076680 0.004074330 -0.005828770 -0.004734167 0.013342683 -0.003564931 -0.000346956 -0.002401456 0.015788612 0.000079719 0.009969378 0.043363118 -0.033053228 -0.022499594 0.005525537 -0.006233532 0.007895635 -0.038799963 -0.022023557 0.002328323 0.000990659 -0.002528904 -0.000128605 -0.001161283 -0.004018165 -0.000351830 0.002374330 0.001278814 -0.002015204 -0.004596786 0.000084157 -0.000582034 -0.000207785 -0.000861013 -0.001266427 -0.001009215 -0.005380115 0.004378677 0.003112509 0.000680885 0.006560154 -0.000309674 0.001604279 0.007483492 0.003518417 0.000368840 -0.004198941 -0.000440066 -0.011729804 -0.000592827 0.001970870 0.013724396 -0.001447072 -0.000241683 0.007045008 -0.007708303 0.004750245 0.000623440 0.061582359 0.013043643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.79409209408 -1149.79410277644 -0.000010682360 -1149.79410247926 0.000000297172 -1149.79410283881 -0.000000359545 -1149.79410286001 -0.000000021206 -1149.79410286559 -0.000000005573 -1149.79410286610 -0.000000000510 -1149.79410286612 -0.000000000020 -1149.79410286615 -0.000000000035 -1149.79410287 9 1.145180130702e+03 -4.986443401809e+03 1.549713920546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74385 1.22401 0.97424 1.01204 1.08819 0.92592 1.80113 1.78715 1.79861 0.22784 0.22893 0.22795 0.89792 0.72058 0.86750 0.95300 0.66563 0.88170 1.13231 0.85941 0.94272 0.89977 1.10134 1.03008 1.30203 0.28491 0.24978 0.47373 1.13234 0.85933 0.94642 0.90098 0.98239 1.23270 1.21941 0.16107 0.40908 0.44346 1.13256 0.85911 0.98149 0.85675 1.31523 1.03232 1.01988 0.42422 0.27380 0.29426 1.17443 0.81400 0.75793 0.39524 0.89436 0.91746 0.76077 -0.11414 -0.33440 0.19530 1.17424 0.81416 0.72428 0.70081 0.86170 0.91247 0.91773 0.10481 0.21077 0.19470 1.17432 0.81397 0.74642 0.58584 0.90429 0.94167 0.78943 0.14199 0.15546 0.24229 1.17442 0.81392 0.76985 0.34090 0.94460 0.77186 0.82307 -0.02562 -0.00128 0.19890 1.17435 0.81405 0.74641 0.57550 0.90230 0.93293 0.78879 0.11541 0.17523 0.25247 1.17437 0.81401 0.76273 0.33128 0.72860 0.94575 0.87589 -0.05788 -0.03750 0.20454 1.17435 0.81405 0.75288 0.53005 0.93562 0.91294 0.77683 0.07783 0.07445 0.24515 1.17451 0.81413 0.76228 0.44600 0.83857 0.80161 0.92339 0.07317 0.11917 0.07499 1.17438 0.81430 0.75140 0.68375 0.73774 0.92537 0.96277 0.08464 0.17771 0.19516 1.17465 0.81407 0.80914 0.21282 0.83827 0.80417 0.79404 0.03331 0.09037 0.11375 1.17446 0.81430 0.75544 0.59057 0.85800 0.82294 0.92679 0.19773 0.23814 0.20841 1.17440 0.81407 0.72997 0.85146 0.91264 0.78708 0.91403 0.16941 0.12691 0.20547 0.50946 0.27394 0.50858 0.26236 0.50870 0.21789 0.51529 0.24774 0.51148 0.22653 0.51429 0.25403 0.51216 0.24373 0.51217 0.26527 0.51375 0.25389 0.51266 0.27038 0.51264 0.26755 0.50488 0.20545 0.50473 0.20323 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H H -0.026190 -0.276059 -0.287197 -0.189618 0.539025 -0.615664 -0.495678 0.189371 -0.477443 0.258202 -0.294148 -0.027813 -0.507213 0.315428 -0.586773 -0.685433 0.216603 0.229063 0.273407 0.236963 0.261989 0.231671 0.244108 0.222560 0.232358 0.216964 0.219810 0.289672 0.292035 0.00000 -3.14430295e-02 -1.84907080e-01 -5.43115827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0799 -0.4700 -1.3805 1.4605 -95.4959 -98.8925 -99.9010 1.7101 -9.6701 4.2500 2.6005 -0.7960 -1.8045 1.7101 -9.6701 4.2500 -46.4349 -71.2599 42.8125 -18.8263 -29.1017 -13.5853 -11.0228 -22.3806 15.7975 11.2495 -6220.5454 -1178.1711 -238.7166 -566.4473 72.9600 -262.9702 51.0453 184.9340 26.2549 -1277.2665 -1002.8602 -265.0479 39.9619 69.8357 -109.7161 0 -1149.7941029 4.076E-9 1.752E-5 1.9334339,-0.5918212,-1.3416126,1.2714259,-7.1894981,3.1597998 C01 [X(C12H13Cl1O3)] -0.031443 -0.1849071 -0.5431158 @ 0.000002727 0.000003639 0.000006504 -0.000027949 -0.000016913 0.000018363 0.000034109 -0.000013711 -0.000049380 0.000001635 0.000002909 0.000018003 0.000002885 0.000061317 0.000004716 -0.000020542 -0.000004342 -0.000007108 -0.000023064 -0.000040500 -0.000000148 0.000044188 0.000013896 -0.000014353 0.000023144 -0.000033748 -0.000000961 -0.000058196 0.000040765 0.000038204 -0.000010212 -0.000006768 -0.000012268 0.000006592 -0.000014453 0.000010755 0.000020373 0.000008994 -0.000011953 -0.000007607 0.000000151 0.000021739 0.000007654 -0.000019580 -0.000019739 0.000022963 0.000013494 -0.000007524 0.000005074 -0.000004967 -0.000004354 0.000004528 -0.000005998 -0.000003751 -0.000002491 0.000001449 -0.000000664 0.000000226 -0.000001069 0.000000997 0.000007761 0.000000857 0.000001004 0.000002719 -0.000001961 -0.000005024 -0.000005163 0.000003397 0.000002871 -0.000008680 0.000000047 0.000007689 -0.000006286 0.000000029 -0.000004059 -0.000007514 0.000003300 0.000000519 -0.000007145 0.000004620 0.000002674 -0.000000460 0.000001844 0.000006495 -0.000001268 0.000003302 0.000000752 227.5795999999999 AuxInfo=1/0/N:15,13,12,6,9,11,7,16,5,10,8,14,1,4,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s6;s2;s3s4;s12;s1s14;s6;s6;s7;s9;s11;s12;s13;s13;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222340 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.5795999999999 0 1 AuxInfo=1/0/N:15,13,12,6,9,11,7,16,5,10,8,14,1,4,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s6;s2;s3s4;s12;s1s14;s6;s6;s7;s9;s11;s12;s13;s13;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2863.inp" -scrdir="/scratch/" chk=000222340-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000039 0.118726 0.031371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.101288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.7552435745 194 448 194 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.5795999999999 AuxInfo=1/0/N:15,13,12,6,9,11,7,16,5,10,8,14,1,4,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s6;s2;s3s4;s12;s1s14;s6;s6;s7;s9;s11;s12;s13;s13;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947224 0.000000 3.326592 2.948358 0.000000 3.620496 4.910612 2.359004 0.000000 7.364531 3.689459 4.271754 5.220612 0.000000 8.865644 4.918033 5.801690 6.633170 1.530052 0.000000 6.603730 2.366448 3.739893 5.154442 1.410470 2.557018 0.000000 5.214631 1.396489 2.452457 4.165029 2.473164 3.873016 1.417424 0.000000 6.928607 4.231292 3.766105 4.267098 1.419141 2.562255 2.433273 2.841339 0.000000 4.613454 2.527124 1.439502 2.900266 2.837700 4.367478 2.437757 1.423769 2.443188 0.000000 5.628610 3.786030 2.485621 2.980808 2.454566 3.857663 2.810167 2.461849 1.407339 1.411700 0.000000 9.592978 5.133739 6.558524 7.765860 2.558624 1.517276 3.009520 4.391524 3.786932 5.188649 4.945731 0.000000 3.749530 1.475843 2.838903 4.637965 4.933814 6.245114 3.707576 2.500803 5.227418 3.076930 4.468014 6.576767 0.000000 2.799344 4.187453 1.403710 1.246119 5.208674 6.713150 4.877495 3.671041 4.437461 2.486157 3.053021 7.654457 3.787339 0.000000 10.443535 5.780307 7.587290 8.807744 3.671687 2.549307 3.876774 5.263353 4.980558 6.234830 6.116594 1.356482 7.191498 8.696491 0.000000 1.889732 4.957269 2.383167 2.455039 6.578649 8.102525 6.100756 4.776162 5.865633 3.761884 4.469766 8.931898 4.217956 1.517701 9.961797 0.000000 9.412580 5.779896 6.243196 6.868273 2.153781 1.108945 3.429566 4.615136 2.636715 4.837502 4.034306 2.155207 7.076163 7.049923 3.217487 8.460028 0.000000 9.133525 5.280036 6.266871 6.870101 2.168363 1.108569 3.019104 4.305278 3.114486 4.836874 4.357771 2.149690 6.513861 7.071601 2.654164 8.506358 1.774322 0.000000 7.224457 2.515497 4.598812 6.132348 2.183426 2.778489 1.094774 2.151495 3.435673 3.417520 3.904632 2.736806 3.921033 5.790402 3.280668 6.924769 3.805819 3.116949 0.000000 7.762381 5.326494 4.647459 4.772871 2.183886 2.770531 3.430150 3.936909 1.095602 3.431980 2.167221 4.101079 6.304508 5.131269 5.300692 6.564829 2.404122 3.265454 4.350326 0.000000 5.591538 4.687039 2.716694 2.503628 3.444986 4.734143 3.902452 3.447635 2.173357 2.169891 1.092301 5.892950 5.158662 2.817459 7.099279 4.183492 4.724643 5.208505 4.996860 2.496531 0.000000 9.586254 5.140199 6.475179 7.883901 2.871347 2.227175 3.214190 4.444535 3.954587 5.194290 4.994301 1.100731 6.609739 7.648815 2.125548 8.832551 2.607859 3.114829 3.009312 4.293237 5.906741 0.000000 3.134749 2.138739 2.476151 4.443727 5.412332 6.811858 4.287671 2.949306 5.506746 3.157270 4.555626 7.155824 1.100721 3.386538 7.893632 3.504601 7.542713 7.204513 4.634562 6.553040 5.088747 7.050833 0.000000 3.373487 2.139666 2.797326 4.059358 4.996934 6.323313 3.918655 2.735943 5.152532 3.050311 4.335503 6.866044 1.104930 3.412628 7.474483 3.966040 7.130398 6.447403 4.251298 6.179624 4.937279 7.041594 1.801762 0.000000 4.361005 2.047958 3.927973 5.686236 5.663447 6.843895 4.332779 3.332933 6.138053 4.121347 5.495949 6.998535 1.100912 4.838937 7.441888 5.125550 7.758294 7.056412 4.281913 7.226720 6.235128 7.045226 1.807652 1.805962 0.000000 11.091133 6.276199 8.276264 9.672286 4.568456 3.546388 4.610143 5.928777 5.887717 6.984477 6.965602 2.144544 7.695723 9.463219 1.095649 10.654415 4.140783 3.747223 3.884025 6.237095 7.962303 2.471615 8.371874 8.095615 7.838797 0.000000 10.654532 6.113684 7.932698 8.954389 3.990765 2.816977 4.222206 5.599029 5.269699 6.561127 6.421570 2.145649 7.439497 8.949709 1.097531 10.266601 3.514453 2.460823 3.629937 5.550072 7.391546 3.113848 8.240394 7.586096 7.662046 1.867981 0.000000 2.432107 4.950611 2.520757 3.274440 6.714755 8.235438 6.185826 4.856965 6.060037 3.928116 4.693774 8.927398 4.299491 2.181727 9.990197 1.097894 8.579740 8.761204 6.970782 6.783086 4.464715 8.696014 3.395531 4.328613 5.161382 10.599908 10.404204 0.000000 2.428312 6.003106 3.314915 2.626854 7.337555 8.838901 6.994742 5.724843 6.478814 4.596313 5.076522 9.766521 5.262022 2.157200 10.829283 1.096804 9.110488 9.212539 7.871195 7.051581 4.582178 9.688444 4.583679 4.905186 6.157416 11.565591 11.103363 1.826927 0.000000 C12H13ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.5795999999999 AuxInfo=1/0/N:15,13,12,6,9,11,7,16,5,10,8,14,1,4,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s5;s3s8;s9s10;s6;s2;s3s4;s12;s1s14;s6;s6;s7;s9;s11;s12;s13;s13;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1128228 0.2046868 0.1777716 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= 8001 NPrTT= 40277 LenC2= 7017 LenP2D= 22737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1149.49896722376 -1149.38909199202 0.109875231737 -1149.60005453721 -0.210962545189 -1149.72738780260 -0.127333265391 -1149.78828716631 -0.060899363704 -1149.79319734643 -0.004910180121 -1149.79362938837 -0.000432041945 -1149.79376677137 -0.000137383001 -1149.79378365810 -0.000016886730 -1149.79401605153 -0.000232393430 -1149.79401600918 0.000000042347 -1149.79401637726 -0.000000368072 -1149.79401646636 -0.000000089101 -1149.79401654121 -0.000000074850 -1149.79401654438 -0.000000003174 -1149.79401654461 -0.000000000232 -1149.79401654462 -0.000000000003 -1149.79401654465 -0.000000000032 -1149.79401654 18 1.145180630204e+03 -4.986444206297e+03 1.549714315973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 3.73D+02 8.97D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.24D+02 1.92D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 6.83D-01 8.97D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 3.83D-04 1.79D-03. 64 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 5.55D-08 2.21D-05. 9 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 3.89D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 9.88D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.486 3.220 156.001 -6.730 -3.147 88.568 333.152 9.048 326.827 -14.838 0.875 156.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1461.800S 2017-11-30T21:14:44.000+01:00 -100.71385 -18.83768 -18.79262 -18.78984 -10.06071 -9.98629 -9.97770 -9.97652 -9.94346 -9.92267 -9.91790 -9.91047 -9.90935 -9.90826 -9.90522 -9.89559 -9.19219 -7.01870 -7.00411 -7.00369 -1.03752 -0.97189 -0.96092 -0.79848 -0.78738 -0.73303 -0.69889 -0.69389 -0.66966 -0.63326 -0.62440 -0.57955 -0.55535 -0.52109 -0.50237 -0.47631 -0.46031 -0.45329 -0.44123 -0.42968 -0.42681 -0.41523 -0.40636 -0.39786 -0.39045 -0.38686 -0.38287 -0.37381 -0.35465 -0.34802 -0.34162 -0.32195 -0.31795 -0.30779 -0.30580 -0.28609 -0.27931 -0.27435 -0.26518 -0.25108 -0.23379 -0.21973 -0.19717 -0.10700 -0.04378 -0.03857 -0.02369 -0.01255 0.02477 0.06066 0.08719 0.09628 0.10644 0.10804 0.11108 0.11701 0.12406 0.12822 0.14066 0.14981 0.15067 0.15913 0.16340 0.17027 0.17343 0.17984 0.18583 0.20008 0.21730 0.21951 0.22579 0.23613 0.24331 0.24507 0.25388 0.26766 0.27303 0.28253 0.29259 0.29773 0.30959 0.31296 0.31843 0.32293 0.33390 0.34443 0.34816 0.35437 0.35842 0.36837 0.37776 0.39420 0.39757 0.40627 0.41567 0.42603 0.43070 0.43960 0.44858 0.46050 0.46679 0.48369 0.49918 0.51233 0.53151 0.55188 0.56766 0.58475 0.59562 0.60795 0.62459 0.63657 0.65072 0.67137 0.68886 0.70481 0.71763 0.73626 0.75411 0.76210 0.78951 0.81942 0.83148 0.83522 0.85909 0.86547 0.89318 0.89531 0.90373 0.95251 0.95973 0.97260 1.00023 1.01220 1.02295 1.05571 1.05720 1.08003 1.08754 1.09211 1.11622 1.12976 1.15905 1.18803 1.21102 1.23080 1.25540 1.29657 1.35925 1.37837 1.43966 1.61021 1.70444 1.76932 5.88200 5.89882 5.90577 8.64076 22.27503 22.34059 22.43204 22.51534 22.53794 22.55012 22.58150 22.62806 22.65534 22.68955 22.71129 22.77866 41.49010 41.50824 41.55634 217.51155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H H -0.026399 -0.276035 -0.287318 -0.189610 0.539146 -0.615665 -0.495657 0.189180 -0.477527 0.258298 -0.294063 -0.027692 -0.507210 0.315651 -0.586793 -0.685151 0.216604 0.229009 0.273380 0.236995 0.261962 0.231634 0.244060 0.222564 0.232372 0.216953 0.219803 0.289542 0.291967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O C C C C C C C C C C C C -0.026399 -0.276035 -0.287318 -0.189610 0.539146 -0.170052 -0.222276 0.189180 -0.240532 0.258298 -0.032101 0.203941 0.191786 0.315651 -0.150037 -0.103642 0.00000 1.89327109e-02 -1.84877343e-01 5.43864768e-01 2.20485707e+02 3.21950568e+00 1.56001112e+02 -6.72980844e+00 -3.14687360e+00 8.85675987e+01 -10.8032 -4.3274 -3.1425 -0.0034 -0.0024 -0.0023 12.8425 16.5253 38.0679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8718 15.4495 37.9087 43.9368 56.2014 69.7515 88.0860 135.9507 152.1572 175.0098 196.6429 217.5500 240.4859 288.5428 300.3516 359.6750 373.2067 385.0293 444.9942 460.7415 484.0615 539.9341 568.3168 598.8713 618.1604 669.9410 699.3406 723.5021 735.5372 750.8893 806.8657 859.5760 887.7053 897.8833 919.2911 924.9373 937.3680 941.2211 950.2962 1008.8121 1015.6508 1089.7469 1092.6373 1103.9660 1116.3967 1151.3626 1163.5984 1175.6645 1209.7238 1212.3067 1251.0148 1258.5972 1263.3824 1287.9532 1306.3539 1380.0815 1401.6511 1424.7675 1431.6074 1442.8227 1453.2676 1460.4351 1465.6041 1484.1499 1580.7493 1613.1442 1647.4029 1656.5562 2967.4550 2992.3843 3017.3559 3083.7701 3086.5503 3097.1879 3103.1605 3127.6325 3137.6611 3155.7241 3182.5693 3184.3681 3196.5253 7.0369 4.1565 3.9734 5.2069 3.6900 4.0660 3.9410 3.4876 4.0114 2.5557 1.8132 4.0405 2.9464 3.9872 4.9499 3.1299 3.3930 3.4496 4.4186 3.2073 2.8817 4.7042 6.5352 3.9302 2.3033 5.5581 4.3546 5.4980 3.2585 5.7082 1.4886 2.6120 2.3522 3.5303 1.5097 1.8037 2.0577 1.3684 1.4438 2.7719 1.2846 2.6784 1.7342 1.3141 1.7763 1.4295 1.9378 1.5757 2.0526 1.3084 2.5509 1.3137 1.1952 1.2686 1.8741 8.6368 2.1866 1.1926 1.1059 1.3184 1.1620 1.0588 1.0553 2.7965 7.7541 6.6387 11.2067 4.7117 1.0592 1.0312 1.0997 1.0632 1.0562 1.0907 1.1016 1.1053 1.0903 1.0915 1.1122 1.0948 1.1143 0.0006 0.0006 0.0034 0.0059 0.0069 0.0117 0.0180 0.0380 0.0547 0.0461 0.0413 0.1127 0.1004 0.1956 0.2631 0.2386 0.2784 0.3013 0.5155 0.4012 0.3978 0.8080 1.2436 0.8305 0.5186 1.4698 1.2548 1.6956 1.0387 1.8963 0.5710 1.1371 1.0921 1.6769 0.7517 0.9091 1.0653 0.7143 0.7682 1.6620 0.7808 1.8740 1.2198 0.9436 1.3044 1.1165 1.5459 1.2832 1.7699 1.1330 2.3521 1.2260 1.1240 1.2399 1.8843 9.6919 2.5310 1.4264 1.3354 1.6171 1.4459 1.3305 1.3356 3.6293 11.4158 10.1784 17.9196 7.6180 5.4955 5.4402 5.8990 5.9569 5.9283 6.1642 6.2500 6.3704 6.3240 6.4042 6.6371 6.5407 6.7083 1.6494 0.6815 3.4989 2.9343 1.5558 4.9834 1.2504 1.1437 1.7992 2.5820 0.7698 0.8824 0.6402 3.8123 4.4316 1.2944 1.0140 0.8711 7.5737 6.0466 6.2336 18.1546 3.4803 14.3347 3.6027 19.6720 11.5498 4.0366 21.9146 2.2019 39.3009 25.1667 13.0791 67.3241 17.8739 4.2640 14.6430 1.4338 64.8709 78.9560 2.8839 37.2392 221.8973 8.3484 3.2138 12.1773 6.1293 77.9150 147.6764 9.3608 91.8391 2.8638 6.4179 6.6179 33.0149 7.3296 50.5149 7.6783 17.1758 3.3941 31.6749 14.1616 34.1675 89.0966 39.8212 46.5440 216.3552 15.9601 25.0543 49.4707 13.4884 16.4568 6.6572 8.2253 35.5691 23.5916 10.9085 0.7154 1.4556 2.0763 27.3968 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.03 0.21 -0.01 -0.01 -0.14 -0.01 -0.03 0.02 0.08 0.20 -0.32 0.01 -0.02 0.09 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