Gaussian 09 GINC-KIMIK2027 CBGUSER 000096245 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.62179999999984 0 1 AuxInfo=1/0/N:10,11,19,20,13,14,17,18,6,9,7,21,12,15,8,16,1,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34ClOO1OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s7;s2;s10s12;s11s12;s2;s4s5s9;s15;s15;s17;s18;s1s19s20;s6;s6;s9;s9;s10;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16362.inp" -scrdir="/scratch/" chk=000096245.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096245 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 16 16 16 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 5 6 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 19 20 20 21 12 15 8 16 34 16 8 9 22 23 8 10 11 16 24 25 13 26 14 27 13 14 28 29 17 18 19 30 20 31 21 32 21 33 1.7223 1.3845 1.4028 1.215 1.3774 0.9946 1.2087 1.517 1.5268 1.1102 1.1156 1.4878 1.407 1.4075 1.4967 1.1136 1.1203 1.39 1.0921 1.3941 1.0969 1.4084 1.3999 1.0889 1.088 1.3999 1.4017 1.3964 1.0894 1.3955 1.0897 1.3991 1.0914 1.3997 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 16 8 8 8 9 9 22 8 8 10 3 3 6 6 6 6 16 16 24 7 7 13 7 7 14 2 2 13 10 10 12 11 11 12 2 2 17 4 4 5 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 34 9 22 23 22 23 23 10 11 11 6 7 7 16 24 25 24 25 25 13 26 26 14 27 27 13 14 14 12 28 28 12 29 29 17 18 18 5 9 9 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 119.8147 112.7827 111.4805 110.2868 109.5282 110.2344 109.8605 105.2651 123.0911 117.3758 119.5314 121.2312 121.2717 117.4966 111.1674 111.2404 110.3943 110.7008 109.6292 103.4468 120.6339 120.5147 118.8495 121.0177 118.9339 120.0483 112.7846 124.8006 122.3583 118.4252 121.8503 119.7245 118.0325 120.5568 121.4051 122.0276 114.68 123.0231 119.6507 109.711 130.6372 118.2402 120.7988 120.9569 118.2769 120.1408 121.5801 119.1131 120.4053 120.4809 119.0659 120.4492 120.4847 118.87 118.8507 122.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 15 15 12 12 34 34 9 9 22 22 23 23 8 8 8 22 22 22 23 23 23 10 10 11 11 8 8 11 11 8 8 10 10 6 6 24 24 25 25 7 7 26 26 7 7 27 27 2 2 14 14 2 2 13 13 2 2 18 18 2 2 17 17 15 15 30 30 15 15 31 31 17 17 32 32 18 18 33 33 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 15 15 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 14 17 18 5 9 3 7 3 7 3 7 16 24 25 16 24 25 16 24 25 3 6 3 6 13 26 13 26 14 27 14 27 4 5 4 5 4 5 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 19 165.0031 -17.6825 -52.4471 133.3458 -0.8198 178.8426 -5.7262 174.0131 -128.5271 51.2122 116.073 -64.1877 162.1556 -73.9821 40.2656 -75.0134 48.8489 163.0966 40.5491 164.4114 -81.3409 -169.3686 10.8922 10.1423 -169.5968 179.5215 0.0384 0.0206 -179.4624 -179.823 0.2225 -0.2939 179.7516 165.1244 -15.2623 40.9557 -139.431 -72.5415 107.0718 0.1608 -179.8718 179.6524 -0.3803 0.3685 -178.7837 -179.6776 1.1702 177.3093 -2.6588 -0.0801 179.9518 -177.251 1.8937 -0.1823 178.9623 -173.8634 5.4032 -0.1433 179.1233 173.9898 -5.483 -0.1525 -179.6253 0.1617 179.8807 -179.1036 0.6154 0.4205 -179.7573 179.8854 -0.2925 -179.9501 0.1138 0.3312 -179.6049 179.6506 -0.4132 -0.1714 179.7647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9451 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.84D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00430 0.00542 0.00822 0.00935 0.01673 0.01979 0.01993 0.02002 0.02032 0.02063 0.02071 0.02081 0.02094 0.02102 0.02106 0.02107 0.02112 0.02114 0.02117 0.02122 0.02127 0.02137 0.02167 0.02927 0.03318 0.03775 0.04229 0.04577 0.05316 0.05380 0.09337 0.09506 0.12829 0.13185 0.15495 0.15750 0.15966 0.16000 0.16000 0.16005 0.16005 0.16039 0.16169 0.19118 0.21933 0.21973 0.21981 0.22264 0.22918 0.23318 0.23878 0.24232 0.24406 0.24956 0.25000 0.25002 0.25109 0.25797 0.26650 0.29112 0.29821 0.31189 0.31614 0.32003 0.32231 0.32552 0.32740 0.34045 0.34241 0.34461 0.34634 0.34652 0.34693 0.34889 0.34915 0.35149 0.36152 0.41038 0.41780 0.41931 0.42161 0.44492 0.45085 0.45390 0.45574 0.45743 0.45849 0.46699 0.47776 0.48406 0.48666 0.49127 0.53084 0.84974 0.99291 RFO step: Lambda=-2.78038520D-07. 1 2 3 0.00153314 0.00000210 0.00000000 0.00000082 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.44436 2.66474 2.68402 2.39797 2.64882 1.88200 2.36636 2.89533 2.90274 2.09141 2.09578 2.82818 2.68924 2.68812 2.85901 2.08527 2.09374 2.65679 2.06836 2.65477 2.06926 2.67306 2.67992 2.06666 2.06713 2.67242 2.66623 2.66805 2.06755 2.66853 2.06635 2.66322 2.06650 2.66225 2.06623 2.11953 1.90599 1.96030 1.91634 1.90400 1.92967 1.90802 1.84156 2.14476 2.06828 2.07015 2.10599 2.10689 2.07022 1.95698 1.95605 1.91190 1.90711 1.89476 1.83205 2.10795 2.10302 2.07216 2.11751 2.05826 2.10740 2.01307 2.15797 2.11036 2.08509 2.12362 2.07448 2.07526 2.10312 2.10469 2.13488 2.02951 2.11465 2.12558 1.94044 2.21697 2.08265 2.10568 2.09477 2.08703 2.08349 2.11266 2.07947 2.10082 2.10285 2.07641 2.10330 2.10347 2.07817 2.07898 2.12603 2.76034 -0.44496 -0.79433 2.44405 -0.02242 3.09958 -0.11596 3.03924 -2.27065 0.88455 2.00232 -1.12567 2.79907 -1.33179 0.69427 -1.33690 0.81542 2.84149 0.68308 2.83541 -1.42171 -3.08191 0.04607 0.06069 -3.09451 3.13480 0.00418 -0.00780 -3.13842 -3.13802 0.01072 0.00453 -3.12991 2.85973 -0.30273 0.68013 -2.48233 -1.30877 1.81196 0.00236 -3.13858 3.13317 -0.00777 0.00408 -3.12095 3.13832 0.01329 3.08631 -0.05591 0.00655 -3.13568 -3.08419 0.04083 -0.00972 3.11530 -3.05714 0.07061 -0.01698 3.11077 3.05833 -0.07926 0.01232 -3.12527 0.00809 3.13935 -3.11974 0.01151 0.00114 3.14008 3.13866 -0.00559 -3.14037 0.00531 0.01157 -3.12593 3.13571 -0.00998 -0.00322 3.13427 -0.00011 -0.00005 -0.00012 0.00009 0.00012 0.00006 0.00016 0.00005 -0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00005 0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 -0.00009 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00009 0.00006 0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00022 -0.00004 -0.00017 0.00008 0.00020 0.00007 0.00016 0.00011 -0.00009 -0.00005 -0.00005 0.00017 -0.00002 -0.00005 0.00015 -0.00005 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00010 0.00000 -0.00003 -0.00015 0.00000 -0.00001 0.00004 0.00008 0.00004 0.00013 -0.00041 -0.00004 -0.00042 -0.00004 0.00029 -0.00004 0.00027 -0.00007 0.00003 0.00004 0.00014 0.00000 -0.00013 -0.00013 0.00022 0.00001 -0.00011 -0.00031 0.00033 -0.00009 0.00005 0.00003 0.00000 0.00010 -0.00010 0.00011 -0.00004 -0.00007 0.00011 -0.00001 -0.00010 0.00000 -0.00003 0.00003 0.00034 -0.00012 -0.00021 -0.00010 0.00010 0.00001 0.00002 0.00019 -0.00021 0.00014 -0.00006 -0.00008 0.00024 -0.00020 -0.00005 0.00014 -0.00003 -0.00011 0.00017 0.00016 -0.00033 -0.00178 -0.00174 0.00238 0.00217 -0.00003 0.00012 -0.00021 -0.00099 -0.00024 -0.00102 -0.00031 -0.00109 -0.00031 -0.00039 0.00016 -0.00067 -0.00075 -0.00021 -0.00020 -0.00028 0.00026 0.00062 0.00140 0.00053 0.00132 -0.00030 -0.00032 -0.00021 -0.00023 0.00019 -0.00005 0.00011 -0.00013 -0.00071 -0.00056 -0.00082 -0.00067 -0.00098 -0.00083 0.00020 0.00022 0.00022 0.00024 0.00001 0.00010 0.00026 0.00034 -0.00003 -0.00006 -0.00007 -0.00010 -0.00008 -0.00017 -0.00003 -0.00011 -0.00011 -0.00033 0.00012 -0.00010 0.00024 0.00030 0.00000 0.00006 -0.00017 -0.00009 0.00005 0.00012 -0.00007 0.00004 -0.00013 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-0.00010 0.00016 -0.00005 0.00001 0.00015 -0.00016 0.00009 -0.00008 -0.00006 0.00011 0.00002 -0.00013 0.00000 -0.00007 0.00007 0.00042 -0.00013 -0.00027 -0.00034 0.00025 0.00009 0.00004 0.00033 -0.00037 0.00017 -0.00005 -0.00012 0.00028 -0.00032 0.00005 0.00017 -0.00008 -0.00010 0.00022 0.00017 -0.00040 -0.00112 -0.00196 0.00311 0.00292 -0.00010 -0.00009 -0.00059 -0.00105 -0.00071 -0.00118 -0.00099 -0.00146 -0.00090 -0.00101 -0.00037 -0.00111 -0.00122 -0.00058 -0.00049 -0.00061 0.00003 0.00182 0.00229 0.00130 0.00177 -0.00055 -0.00051 -0.00003 0.00001 0.00021 0.00045 -0.00029 -0.00005 -0.00051 -0.00050 -0.00065 -0.00064 -0.00090 -0.00089 0.00005 0.00012 0.00002 0.00008 0.00058 0.00073 0.00033 0.00048 -0.00057 -0.00064 0.00024 0.00018 0.00033 0.00018 -0.00055 -0.00070 -0.00042 -0.00016 -0.00021 0.00005 0.00019 0.00023 -0.00004 0.00000 0.00028 0.00029 0.00001 0.00002 0.00021 -0.00017 0.00017 -0.00021 0.00014 -0.00011 0.00013 -0.00011 -0.00038 -0.00014 -0.00001 0.00024 3.44386 2.66465 2.68367 2.39806 2.64917 1.88214 2.36657 2.89556 2.90257 2.09131 2.09572 2.82830 2.68932 2.68800 2.85924 2.08521 2.09372 2.65675 2.06830 2.65483 2.06926 2.67304 2.67987 2.06670 2.06715 2.67239 2.66637 2.66803 2.06755 2.66826 2.06638 2.66318 2.06656 2.66241 2.06629 2.11968 1.90556 1.96018 1.91607 1.90384 1.92999 1.90785 1.84200 2.14483 2.06817 2.07019 2.10602 2.10669 2.07040 1.95694 1.95630 1.91179 1.90691 1.89442 1.83250 2.10785 2.10317 2.07211 2.11752 2.05841 2.10723 2.01316 2.15789 2.11030 2.08520 2.12364 2.07435 2.07526 2.10305 2.10476 2.13530 2.02938 2.11438 2.12524 1.94069 2.21706 2.08269 2.10601 2.09440 2.08721 2.08343 2.11254 2.07975 2.10050 2.10289 2.07658 2.10322 2.10338 2.07840 2.07915 2.12563 2.75922 -0.44692 -0.79122 2.44697 -0.02251 3.09949 -0.11655 3.03818 -2.27137 0.88337 2.00132 -1.12712 2.79817 -1.33280 0.69390 -1.33801 0.81420 2.84091 0.68259 2.83480 -1.42168 -3.08008 0.04836 0.06200 -3.09274 3.13425 0.00367 -0.00783 -3.13841 -3.13782 0.01117 0.00424 -3.12995 2.85922 -0.30324 0.67948 -2.48298 -1.30967 1.81107 0.00241 -3.13846 3.13318 -0.00769 0.00466 -3.12022 3.13865 0.01377 3.08574 -0.05655 0.00679 -3.13550 -3.08386 0.04101 -0.01027 3.11460 -3.05756 0.07045 -0.01719 3.11082 3.05852 -0.07902 0.01228 -3.12526 0.00837 3.13964 -3.11973 0.01154 0.00135 3.13991 3.13883 -0.00580 -3.14024 0.00521 0.01170 -3.12604 3.13533 -0.01012 -0.00323 3.13451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000030 0.008363 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.796894e-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 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 5 6 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 19 20 20 21 12 15 8 16 34 16 8 9 22 23 8 10 11 16 24 25 13 26 14 27 13 14 28 29 17 18 19 30 20 31 21 32 21 33 1.8227 1.4101 1.4203 1.2689 1.4017 0.9959 1.2522 1.5321 1.5361 1.1067 1.109 1.4966 1.4231 1.4225 1.5129 1.1035 1.108 1.4059 1.0945 1.4048 1.095 1.4145 1.4182 1.0936 1.0939 1.4142 1.4109 1.4119 1.0941 1.4121 1.0935 1.4093 1.0935 1.4088 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 16 8 8 8 9 9 22 8 8 10 3 3 6 6 6 6 16 16 24 7 7 13 7 7 14 2 2 13 10 10 12 11 11 12 2 2 17 4 4 5 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 34 9 22 23 22 23 23 10 11 11 6 7 7 16 24 25 24 25 25 13 26 26 14 27 27 13 14 14 12 28 28 12 29 29 17 18 18 5 9 9 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 121.4403 109.2054 112.3172 109.7984 109.0913 110.5619 109.3212 105.5136 122.8855 118.5036 118.6109 120.6645 120.7162 118.6147 112.127 112.0731 109.5435 109.2693 108.5619 104.9685 120.7768 120.4941 118.7262 121.3242 117.9295 120.745 115.3406 123.6427 120.9147 119.4667 121.6743 118.859 118.9038 120.4998 120.5896 122.3195 116.2821 121.1606 121.7868 111.1793 127.023 119.327 120.6465 120.0217 119.5781 119.3749 121.0466 119.1449 120.3681 120.4843 118.9696 120.5102 120.52 119.0707 119.1165 121.8124 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 15 15 12 12 34 34 9 9 22 22 23 23 8 8 8 22 22 22 23 23 23 10 10 11 11 8 8 11 11 8 8 10 10 6 6 24 24 25 25 7 7 26 26 7 7 27 27 2 2 14 14 2 2 13 13 2 2 18 18 2 2 17 17 15 15 30 30 15 15 31 31 17 17 32 32 18 18 33 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 15 15 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 14 17 18 5 9 3 7 3 7 3 7 16 24 25 16 24 25 16 24 25 3 6 3 6 13 26 13 26 14 27 14 27 4 5 4 5 4 5 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 158.1561 -25.4944 -45.5119 140.0339 -1.2843 177.5927 -6.6443 174.1354 -130.0989 50.6808 114.7243 -64.4959 160.3746 -76.306 39.7788 -76.5989 46.7204 162.8052 39.1377 162.4571 -81.4581 -176.5802 2.6397 3.4775 -177.3026 179.6109 0.2398 -0.4468 -179.818 -179.7955 0.6143 0.2597 -179.3305 163.8503 -17.3453 38.9683 -142.2273 -74.9869 103.8175 0.1353 -179.8274 179.5174 -0.4453 0.234 -178.8173 179.8127 0.7615 176.8328 -3.2035 0.375 -179.6613 -176.7108 2.3396 -0.5567 178.4937 -175.1613 4.0455 -0.973 178.2338 175.2293 -4.5411 0.7058 -179.0645 0.4638 179.8716 -178.748 0.6597 0.0654 179.9132 179.8318 -0.3205 -179.9302 0.3045 0.6628 -179.1026 179.663 -0.5718 -0.1847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 291.62179999999984 AuxInfo=1/0/N:10,11,19,20,13,14,17,18,6,9,7,21,12,15,8,16,1,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34ClOO1OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s7;s2;s10s12;s11s12;s2;s4s5s9;s15;s15;s17;s18;s1s19s20;s6;s6;s9;s9;s10;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.857951 0.000000 10.544480 6.348986 0.000000 15.235630 10.175174 4.977203 0.000000 14.294917 8.933818 4.905607 2.237283 0.000000 11.637945 6.497879 2.385067 3.686529 2.896058 0.000000 9.070913 4.155753 2.359298 6.201677 5.342006 2.568790 0.000000 10.375747 5.643341 1.214967 4.864153 4.330980 1.516962 1.487782 0.000000 12.889987 7.954565 2.735523 2.351159 2.461174 1.526828 3.888941 2.515681 0.000000 9.104551 3.610123 3.634170 6.614971 5.335333 2.970699 1.407045 2.545412 4.483393 0.000000 7.933023 3.700953 2.781017 7.324838 6.668529 3.836683 1.407453 2.473893 4.974966 2.431652 0.000000 6.742258 1.384509 4.972475 8.865388 7.721894 5.181447 2.777454 4.263863 6.611176 2.403981 2.395345 0.000000 8.039924 2.326080 4.784390 7.990752 6.632962 4.357720 2.429984 3.812631 5.868913 1.389952 2.809175 1.408371 0.000000 6.665838 2.467577 4.172787 8.599178 7.763183 5.001075 2.438574 3.771700 6.262248 2.819534 1.394104 1.399907 2.460425 0.000000 4.461811 1.402799 7.048880 11.248051 10.114152 7.567757 5.079065 6.532443 8.962258 4.799214 4.289171 2.411640 3.622671 2.904575 0.000000 14.104013 8.932852 4.172420 1.377402 1.208696 2.494321 5.049418 3.817106 1.496692 5.339009 6.268962 7.643931 6.707378 7.482453 10.038586 0.000000 3.988920 2.451657 7.044474 11.484224 10.384844 7.847721 5.328637 6.689196 9.171800 5.251859 4.406260 3.023738 4.249061 3.131892 1.399939 10.283256 0.000000 3.987949 2.361076 8.133718 12.278895 11.193406 8.622595 6.172052 7.618815 10.010828 5.863588 5.356931 3.511267 4.646236 3.977384 1.401704 11.098820 2.462401 0.000000 2.692697 3.701735 8.153153 12.749324 11.721313 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0.000000 14.309329 9.089125 4.229891 1.401695 1.252226 2.529645 5.116706 3.865120 1.512924 5.420762 6.353517 7.758960 6.805229 7.575664 10.186495 0.000000 4.108870 2.482939 7.145612 11.572116 10.293141 7.881625 5.374260 6.742716 9.230857 5.276704 4.457028 3.056128 4.264984 3.194652 1.414184 10.311676 0.000000 4.107871 2.404710 8.330926 12.593680 11.388431 8.857047 6.347525 7.809350 10.260831 6.022670 5.504357 3.621109 4.777830 4.104715 1.410907 11.367788 2.460781 0.000000 2.793662 3.756179 8.262134 12.843504 11.612017 9.190683 6.670148 7.984347 10.490542 6.668457 5.634781 4.432949 5.673671 4.408955 2.439095 11.604796 1.411872 2.835940 0.000000 2.793883 3.706414 9.310227 13.773861 12.595119 10.042418 7.479666 8.906756 11.410359 7.275105 6.498779 4.842174 6.070134 5.110870 2.439603 12.555124 2.839794 1.412124 2.462539 0.000000 1.822678 4.207269 9.258180 13.867077 12.675423 10.169019 7.596016 8.961856 11.492466 7.528655 6.531793 5.144903 6.421305 5.212456 2.790912 12.641410 2.432625 2.430211 1.409315 1.408800 0.000000 11.993702 6.448155 3.203706 4.070027 3.196950 1.106726 2.821482 2.172781 2.185973 2.855214 4.164715 5.175679 4.187702 5.177932 7.643746 2.930517 8.023574 8.707335 9.378169 9.971879 10.248890 0.000000 11.854977 6.614083 3.115888 4.004372 2.520672 1.109041 2.908500 2.165401 2.171809 2.999315 4.244315 5.313591 4.341285 5.287619 7.697289 2.626637 7.796042 8.931943 9.115620 10.106475 10.166476 1.763914 0.000000 13.474928 8.417636 3.030355 2.521375 3.263985 2.202519 4.318543 2.963477 1.103478 4.980232 5.327557 7.054646 6.348595 6.627119 9.446106 2.146738 9.669025 10.509927 10.916670 11.671285 11.834369 2.477813 3.090887 0.000000 13.025364 8.347151 2.435698 2.779713 3.076810 2.173870 4.124741 2.648986 1.107960 4.956230 5.041476 6.942893 6.332624 6.401718 9.242472 2.140961 9.211530 10.441313 10.395220 11.502435 11.460348 3.082209 2.651483 1.754083 0.000000 10.283985 4.543055 4.066729 6.117608 4.598336 2.646979 2.191799 2.808677 4.160338 1.094529 3.446508 3.421600 2.157261 3.929157 5.812967 4.796900 6.234021 6.924955 7.637134 8.212421 8.499853 2.307523 2.457391 4.678162 4.762508 0.000000 8.405211 4.661185 2.465521 7.453772 6.972694 4.195491 2.163716 2.672328 5.077194 3.429543 1.095007 3.433172 3.918683 2.178407 5.080134 6.480020 5.004765 6.144296 6.016204 6.997321 6.919942 4.618014 4.665419 5.266574 4.872316 4.341035 0.000000 8.483893 2.566256 5.846393 8.622465 7.034341 5.066439 3.460100 4.748725 6.598710 2.187995 3.917240 2.165688 1.093628 3.444185 3.932568 7.301581 4.645170 4.889242 6.025966 6.216527 6.675034 4.705841 4.869729 7.038414 7.098732 2.506405 5.012087 0.000000 6.062509 2.766139 4.885007 9.630188 8.786624 6.035351 3.455809 4.683525 7.225586 3.928452 2.174868 2.187825 3.455789 1.093879 2.727970 8.516453 2.784373 3.689182 3.761701 4.477787 4.484624 6.187186 6.294735 7.454405 7.187794 5.022866 2.519846 4.344453 0.000000 4.969876 2.744531 6.465737 10.809755 9.486241 7.182267 4.778853 6.069021 8.503368 4.743399 3.956914 2.867686 3.910395 2.907539 2.185033 9.537424 1.094100 3.451962 2.176276 3.933714 3.426866 7.432402 7.013283 9.027446 8.427756 5.669935 4.504595 4.386783 2.723524 0.000000 4.980607 2.597524 8.592974 12.645039 11.465881 8.945926 6.534522 7.993609 10.358933 6.092851 5.816798 3.836583 4.824660 4.471842 2.167915 11.441616 3.443190 1.093465 3.929180 2.186884 3.431211 8.662974 9.076246 10.534445 10.642479 6.921985 6.516412 4.813259 4.195518 4.343986 0.000000 2.923066 4.654659 8.506023 13.116228 11.890820 9.556063 7.111751 8.326158 10.791756 7.216006 6.063080 5.153497 6.340583 4.984752 3.434901 11.889465 2.179521 3.929413 1.093544 3.450168 2.178454 9.856416 9.427990 11.274857 10.595750 8.171831 6.329558 6.743847 4.330881 2.512152 5.022668 0.000000 2.924225 4.583269 10.237359 14.686378 13.541649 10.963382 8.412032 9.837796 12.327532 8.184415 7.431389 5.765795 6.958029 6.050801 3.435105 13.484986 3.933153 2.181148 3.450396 1.093404 2.178254 10.834580 11.067316 12.535582 12.450351 9.102841 7.908693 7.042931 5.397722 5.027041 2.531186 4.348673 0.000000 16.269208 11.034906 5.975224 0.995910 2.392245 4.479258 7.070796 5.776180 3.271944 7.356340 8.281340 9.715034 8.728438 9.527175 12.150241 1.968503 12.276651 13.319644 13.563671 14.516996 14.608017 4.743269 4.553275 3.479670 3.645037 6.666866 8.333425 9.162874 10.451987 11.489249 13.363348 13.825414 15.438437 0.000000 1.1464915 0.0694834 0.0675206 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9385 LenP2D= 29876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.20D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1376.81416848696 -1376.81481076087 -0.000642273911 -1377.09154008981 -0.276729328941 -1376.96844207390 0.123098015910 -1377.18973716656 -0.221295092663 -1377.20200552189 -0.012268355334 -1377.20253001880 -0.000524496902 -1377.20271486482 -0.000184846027 -1377.20272924557 -0.000014380742 -1377.20275420547 -0.000024959908 -1377.20275373878 0.000000466697 -1377.20275456826 -0.000000829484 -1377.20275462490 -0.000000056639 -1377.20275466569 -0.000000040794 -1377.20275466815 -0.000000002455 -1377.20275466822 -0.000000000070 -1377.20275466821 0.000000000008 -1377.20275466824 -0.000000000027 -1377.20275467 18 1.372673302374e+03 -6.346019789558e+03 2.040433563150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03875108e-01 -5.57246533e-01 -1.94506778e-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 30 31 32 33 34 17 8 8 8 8 6 6 6 6 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 -0.042499248 0.021153528 -0.001140491 -0.005278341 -0.005368066 0.000567706 0.010233650 0.075214915 -0.016442178 0.021040597 0.015694598 -0.017049062 -0.011912235 -0.049194880 0.048960111 0.004104102 -0.008237636 0.004400575 0.004899294 0.006604040 -0.001230307 -0.010026845 -0.066030444 0.013818963 -0.007620867 0.009868919 -0.004040436 0.008775820 -0.007970933 0.002645158 -0.001069933 0.009752768 -0.003377786 0.004096924 -0.013038332 0.005644826 0.001153650 0.000302000 0.000202800 -0.002689033 0.005808213 -0.002994808 0.001104329 -0.009702441 -0.003758458 0.008841161 0.035126476 -0.035804034 0.003922713 0.000614798 0.002967365 0.000407064 -0.001047392 -0.000195618 0.000324288 0.006363665 0.004501069 -0.005412421 -0.003476472 -0.005663162 0.021181440 -0.010904091 0.000279133 -0.000929186 0.001646535 0.001523998 0.000462407 0.001593770 -0.003781657 0.001786109 -0.002544146 0.006261737 0.000287072 -0.007880710 -0.000710520 0.001563145 -0.000692239 0.000243662 0.001420025 -0.001565094 0.000520766 -0.002054834 -0.002079710 0.000779370 -0.002901824 0.001346722 -0.001163775 0.001729317 0.000674421 0.002136818 0.001348711 -0.001789670 -0.000466290 -0.000913968 0.001216180 0.000782251 -0.001771751 0.000173826 -0.000766116 -0.003601331 -0.001633120 0.002348391 0.075214915 0.015159365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1377.22002724549 -1377.22031086469 -0.000283619203 -1377.22030989488 0.000000969810 -1377.22031229468 -0.000002399797 -1377.22047648021 -0.000164185533 -1377.22047565353 0.000000826676 -1377.22047682550 -0.000001171965 -1377.22047684102 -0.000000015520 -1377.22047688269 -0.000000041671 -1377.22047688332 -0.000000000628 -1377.22047688345 -0.000000000127 -1377.22047688344 0.000000000004 -1377.22047688 12 1.371547960731e+03 -6.295567817607e+03 2.015852532447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712486 -18.826849 -18.815365 -18.772827 -18.760451 -10.044261 -9.997121 -9.995645 -9.992532 -9.980789 -9.939729 -9.938909 -9.937694 -9.935223 -9.934701 -9.931015 -9.930178 -9.928996 -9.928510 -9.921814 -9.918881 -9.191477 -7.017308 -7.003465 -7.003137 -1.021773 -1.008242 -0.955230 -0.941298 -0.825300 -0.803507 -0.775341 -0.739152 -0.717667 -0.710244 -0.703952 -0.678701 -0.646018 -0.602497 -0.587840 -0.575210 -0.555692 -0.543056 -0.518190 -0.505720 -0.472516 -0.459452 -0.451441 -0.448498 -0.439871 -0.426459 -0.421965 -0.418759 -0.410928 -0.408278 -0.399431 -0.396159 -0.383617 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97460 1.01041 1.08846 0.92824 1.78637 1.79832 1.80281 0.22858 0.22783 0.22759 0.71491 0.86513 0.92103 0.64982 0.88365 0.97324 1.13226 0.85941 0.93989 0.90725 0.96594 1.18148 1.30300 0.16117 0.37546 0.47035 1.13254 0.85916 0.97523 0.87059 1.34047 1.05142 0.97261 0.45437 0.22902 0.34696 1.13238 0.85936 0.95563 0.88966 0.98989 1.24020 1.21180 0.20687 0.48010 0.44600 1.13254 0.85917 0.97717 0.85307 1.30494 1.02941 1.04035 0.46356 0.31854 0.26480 1.17422 0.81416 0.72115 0.66615 0.85367 0.90652 0.93470 0.08287 0.16054 0.20605 1.17434 0.81387 0.75055 0.47674 0.90192 0.89598 0.81488 -0.08410 -0.20611 0.16571 1.17464 0.81375 0.78967 0.36414 0.93377 0.84008 0.68065 0.03989 0.06797 0.17196 1.17420 0.81419 0.72433 0.65158 0.84887 0.92876 0.92302 0.06485 0.17144 0.19148 1.17440 0.81399 0.75329 0.57484 0.93714 0.90267 0.76718 0.09573 0.08020 0.21825 1.17441 0.81397 0.75508 0.57154 0.91125 0.93186 0.75695 0.04029 0.18133 0.20401 1.17450 0.81398 0.77911 0.32469 0.78088 0.91458 0.82300 -0.06140 -0.02703 0.14393 1.17433 0.81405 0.74753 0.56337 0.90784 0.92345 0.80073 0.04600 0.19425 0.22988 1.17432 0.81407 0.74721 0.54254 0.94366 0.89141 0.80181 0.12095 0.09435 0.23137 1.17444 0.81405 0.77389 0.31744 0.79278 0.85562 0.88525 -0.05753 0.05446 0.04079 1.17472 0.81395 0.80982 0.24950 0.83790 0.76095 0.81197 0.08447 0.14754 0.12623 1.17435 0.81411 0.75200 0.52404 0.92633 0.86160 0.84012 0.13394 0.12985 0.18692 1.17436 0.81410 0.75269 0.55097 0.89378 0.88580 0.84311 0.03539 0.21001 0.20692 1.17439 0.81410 0.75410 0.52416 0.88655 0.88183 0.84512 -0.05389 0.19252 0.16344 1.17439 0.81411 0.75526 0.51566 0.92755 0.84913 0.83718 0.11858 0.04188 0.14131 1.17449 0.81402 0.74950 0.64972 0.78640 0.86306 0.88644 -0.01625 0.08139 0.13269 0.50878 0.24698 0.50174 0.22685 0.50595 0.23198 0.49824 0.21450 0.51688 0.23014 0.50878 0.21105 0.51066 0.22709 0.51173 0.21683 0.51118 0.21393 0.51000 0.22435 0.51058 0.22906 0.51067 0.22839 0.47305 0.14956 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 30 31 32 33 34 Cl O O O O C C C C 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 -0.048836 -0.296234 -0.232360 -0.411890 -0.243550 -0.520010 0.296210 0.123484 -0.492723 -0.317691 -0.340678 0.333759 -0.401431 -0.361674 0.348811 0.182944 -0.343262 -0.367122 -0.182308 -0.175033 -0.121469 0.244239 0.271412 0.262075 0.287259 0.252980 0.280170 0.262258 0.271440 0.274888 0.265654 0.260366 0.260937 0.377385 0.00000 -9.87879848e-02 -7.16817568e-01 -1.35893664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2511 -1.8220 -0.3454 1.8713 -129.7676 -130.9601 -130.6313 -1.7907 2.2072 7.0127 0.6854 -0.5071 -0.1783 -1.7907 2.2072 7.0127 386.8054 -54.5112 -24.6637 26.1350 -69.4916 -39.4468 18.5018 -7.2354 -1.0570 6.1005 -16267.4668 -950.0300 -443.7440 476.5800 412.1905 192.6756 24.7345 -36.3233 29.8582 -3169.6227 -3075.5953 -222.1556 260.7760 13.4047 100.4518 0 -1377.2204769 9.141E-9 5.605E-5 0.5095505,-0.3769981,-0.1325524,-1.3313655,1.641028,5.2137434 C01 [X(C16H13Cl1O4)] -0.098788 -0.7168176 -0.1358937 @ 0.000094612 -0.000049244 -0.000011931 -0.000057485 0.000077825 -0.000015951 -0.000005844 0.000090916 -0.000026859 0.000101819 0.000053757 -0.000073368 0.000036617 -0.000101427 0.000131237 0.000124862 -0.000087081 -0.000002924 -0.000057210 0.000044533 -0.000081732 -0.000036330 -0.000081475 0.000081142 -0.000125477 0.000042642 -0.000063954 0.000002334 -0.000044958 0.000033583 0.000077452 -0.000014642 0.000026636 -0.000038009 0.000002716 0.000039110 0.000041973 0.000038489 -0.000031975 -0.000032570 -0.000032876 0.000010266 0.000156215 -0.000057706 0.000020652 -0.000111139 0.000074377 -0.000087694 -0.000006428 -0.000035563 -0.000018963 -0.000111153 0.000072373 0.000000250 0.000002810 -0.000055745 -0.000055473 0.000121889 -0.000081100 -0.000000919 -0.000145537 0.000112630 0.000052827 -0.000024020 0.000037940 -0.000007181 0.000001627 0.000038943 -0.000006195 0.000023148 -0.000028972 0.000015067 0.000006772 -0.000010968 0.000036633 -0.000024078 -0.000000357 -0.000009163 -0.000017555 0.000002401 0.000004437 -0.000010499 -0.000004874 0.000001040 0.000002539 0.000001884 -0.000014900 -0.000017270 0.000025064 0.000012215 -0.000007018 -0.000003177 -0.000007368 0.000019418 0.000007786 0.000012634 -0.000008633 0.000002319 -0.000013174 0.000022166 -0.000036431 0.000051996 291.62179999999984 AuxInfo=1/0/N:10,11,19,20,13,14,17,18,6,9,7,21,12,15,8,16,1,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34ClOO1OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s7;s2;s10s12;s11s12;s2;s4s5s9;s15;s15;s17;s18;s1s19s20;s6;s6;s9;s9;s10;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096245 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.62179999999984 0 1 AuxInfo=1/0/N:10,11,19,20,13,14,17,18,6,9,7,21,12,15,8,16,1,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34ClOO1OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s7;s2;s10s12;s11s12;s2;s4s5s9;s15;s15;s17;s18;s1s19s20;s6;s6;s9;s9;s10;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11464.inp" -scrdir="/scratch/" chk=000096245-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 000096245 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 16 16 16 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000164 0.000062 0.032856 0.008058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.9467813526 244 568 244 79 79 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 34 34 34 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 0 0 0 0 0 291.62179999999984 AuxInfo=1/0/N:10,11,19,20,13,14,17,18,6,9,7,21,12,15,8,16,1,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34ClOO1OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s7;s2;s10s12;s11s12;s2;s4s5s9;s15;s15;s17;s18;s1s19s20;s6;s6;s9;s9;s10;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029486 0.000000 10.783646 6.463088 0.000000 15.515447 10.357994 5.073014 0.000000 14.364242 9.035577 4.929545 2.319913 0.000000 11.858870 6.617448 2.437380 3.749000 2.899202 0.000000 9.285879 4.236325 2.406277 6.301229 5.359288 2.604539 0.000000 10.596806 5.732734 1.268951 4.950390 4.334535 1.532141 1.496610 0.000000 13.134420 8.082753 2.785935 2.405415 2.477606 1.536064 3.934589 2.548397 0.000000 9.302079 3.685084 3.705748 6.710418 5.382043 3.007368 1.423087 2.564726 4.527775 0.000000 8.147743 3.749475 2.828974 7.456901 6.686298 3.897971 1.422491 2.509028 5.052384 2.446914 0.000000 6.940655 1.410119 5.067573 9.011605 7.776201 5.264121 2.829946 4.325764 6.706037 2.435986 2.431182 0.000000 8.227989 2.386781 4.865136 8.104052 6.689761 4.413101 2.459534 3.848018 5.931967 1.405915 2.823970 1.414525 0.000000 6.890073 2.493067 4.233462 8.737204 7.786554 5.068625 2.464731 3.813992 6.345636 2.834731 1.404844 1.418153 2.464399 0.000000 4.613579 1.420322 7.187574 11.441076 10.176669 7.695093 5.179867 6.643893 9.106877 4.881096 4.375348 2.468832 3.684613 2.983871 0.000000 14.309329 9.089126 4.229891 1.401695 1.252226 2.529646 5.116706 3.865120 1.512924 5.420762 6.353518 7.758960 6.805230 7.575664 10.186495 0.000000 4.108871 2.482939 7.145612 11.572115 10.293141 7.881624 5.374260 6.742716 9.230856 5.276704 4.457028 3.056128 4.264983 3.194652 1.414185 10.311676 0.000000 4.107871 2.404710 8.330927 12.593680 11.388432 8.857047 6.347525 7.809350 10.260831 6.022669 5.504356 3.621109 4.777830 4.104715 1.410907 11.367788 2.460782 0.000000 2.793663 3.756179 8.262134 12.843503 11.612017 9.190682 6.670148 7.984347 10.490541 6.668457 5.634780 4.432949 5.673671 4.408955 2.439096 11.604796 1.411872 2.835940 0.000000 2.793883 3.706415 9.310228 13.773861 12.595120 10.042418 7.479667 8.906756 11.410360 7.275105 6.498780 4.842174 6.070134 5.110871 2.439604 12.555125 2.839795 1.412125 2.462540 0.000000 1.822678 4.207270 9.258180 13.867077 12.675424 10.169019 7.596016 8.961856 11.492466 7.528656 6.531793 5.144903 6.421306 5.212456 2.790913 12.641410 2.432626 2.430212 1.409315 1.408801 0.000000 11.993703 6.448155 3.203706 4.070026 3.196950 1.106726 2.821483 2.172780 2.185973 2.855214 4.164716 5.175680 4.187702 5.177932 7.643746 2.930517 8.023574 8.707335 9.378169 9.971880 10.248890 0.000000 11.854978 6.614084 3.115889 4.004372 2.520672 1.109041 2.908501 2.165402 2.171809 2.999316 4.244316 5.313592 4.341286 5.287620 7.697290 2.626637 7.796042 8.931944 9.115620 10.106476 10.166477 1.763914 0.000000 13.474928 8.417636 3.030354 2.521375 3.263985 2.202519 4.318543 2.963476 1.103477 4.980232 5.327557 7.054646 6.348595 6.627118 9.446106 2.146737 9.669025 10.509927 10.916669 11.671285 11.834369 2.477813 3.090887 0.000000 13.025365 8.347151 2.435698 2.779712 3.076810 2.173871 4.124741 2.648986 1.107960 4.956230 5.041477 6.942893 6.332625 6.401718 9.242472 2.140961 9.211530 10.441313 10.395220 11.502436 11.460349 3.082209 2.651483 1.754083 0.000000 10.283985 4.543056 4.066729 6.117608 4.598336 2.646979 2.191800 2.808678 4.160338 1.094530 3.446508 3.421600 2.157261 3.929158 5.812967 4.796900 6.234021 6.924955 7.637134 8.212422 8.499853 2.307523 2.457392 4.678162 4.762509 0.000000 8.405211 4.661185 2.465521 7.453772 6.972694 4.195491 2.163715 2.672328 5.077194 3.429543 1.095006 3.433172 3.918683 2.178407 5.080134 6.480020 5.004765 6.144296 6.016203 6.997322 6.919942 4.618014 4.665419 5.266574 4.872317 4.341035 0.000000 8.483894 2.566256 5.846394 8.622466 7.034342 5.066439 3.460101 4.748725 6.598711 2.187995 3.917241 2.165689 1.093629 3.444186 3.932568 7.301582 4.645170 4.889242 6.025966 6.216528 6.675034 4.705842 4.869730 7.038415 7.098733 2.506405 5.012087 0.000000 6.062509 2.766139 4.885007 9.630187 8.786625 6.035350 3.455809 4.683525 7.225586 3.928452 2.174867 2.187825 3.455789 1.093879 2.727970 8.516454 2.784374 3.689182 3.761701 4.477788 4.484625 6.187187 6.294736 7.454405 7.187794 5.022867 2.519845 4.344453 0.000000 4.969876 2.744531 6.465737 10.809755 9.486241 7.182266 4.778853 6.069021 8.503367 4.743399 3.956914 2.867686 3.910395 2.907539 2.185034 9.537424 1.094100 3.451962 2.176276 3.933715 3.426866 7.432402 7.013283 9.027446 8.427756 5.669935 4.504595 4.386783 2.723524 0.000000 4.980607 2.597523 8.592974 12.645038 11.465881 8.945926 6.534522 7.993608 10.358933 6.092850 5.816797 3.836582 4.824660 4.471842 2.167915 11.441616 3.443190 1.093465 3.929180 2.186885 3.431211 8.662973 9.076246 10.534445 10.642479 6.921985 6.516411 4.813258 4.195517 4.343985 0.000000 2.923065 4.654660 8.506023 13.116228 11.890821 9.556063 7.111752 8.326159 10.791757 7.216006 6.063080 5.153497 6.340583 4.984753 3.434901 11.889466 2.179521 3.929413 1.093544 3.450168 2.178454 9.856417 9.427991 11.274857 10.595751 8.171832 6.329559 6.743848 4.330881 2.512153 5.022668 0.000000 2.924225 4.583269 10.237360 14.686378 13.541649 10.963382 8.412032 9.837796 12.327532 8.184415 7.431389 5.765795 6.958029 6.050801 3.435105 13.484986 3.933153 2.181147 3.450396 1.093404 2.178254 10.834580 11.067316 12.535582 12.450352 9.102842 7.908693 7.042931 5.397723 5.027041 2.531186 4.348672 0.000000 16.269208 11.034906 5.975224 0.995910 2.392245 4.479259 7.070795 5.776180 3.271944 7.356340 8.281340 9.715034 8.728438 9.527175 12.150241 1.968503 12.276651 13.319644 13.563671 14.516996 14.608018 4.743269 4.553274 3.479669 3.645037 6.666866 8.333425 9.162874 10.451987 11.489249 13.363347 13.825415 15.438437 0.000000 C16H13ClO4 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 0 0 0 0 0 291.62179999999984 AuxInfo=1/0/N:10,11,19,20,13,14,17,18,6,9,7,21,12,15,8,16,1,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34ClOO1OO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s7;s2;s10s12;s11s12;s2;s4s5s9;s15;s15;s17;s18;s1s19s20;s6;s6;s9;s9;s10;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1464913 0.0694834 0.0675206 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= 12246 NPrTT= 62607 LenC2= 9385 LenP2D= 29876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.20D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1376.83816069753 -1376.76919650987 0.068964187655 -1377.08432688106 -0.315130371185 -1376.89974018814 0.184586692919 -1377.18377643682 -0.284036248682 -1377.21916140050 -0.035384963680 -1377.22007496649 -0.000913565993 -1377.22032133662 -0.000246370128 -1377.22035097698 -0.000029640359 -1377.22035524855 -0.000004271574 -1377.22047667281 -0.000121424253 -1377.22047619596 0.000000476844 -1377.22047689117 -0.000000695208 -1377.22047700415 -0.000000112984 -1377.22047704472 -0.000000040571 -1377.22047704711 -0.000000002388 -1377.22047704724 -0.000000000132 -1377.22047704724 0.000000000005 -1377.22047705 18 1.371547909892e+03 -6.295567620039e+03 2.015852451747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084242. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 6.90D+02 1.52D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.43D+02 2.35D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.08D-01 1.39D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.71D-04 3.91D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.42D-07 3.59D-05. 15 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.38D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.04D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.009 -2.209 162.638 -4.644 -0.850 115.972 539.685 14.830 371.863 -9.435 8.592 219.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2396.400S Thu Oct 5 02:06:09 2017 -100.71248 -18.82685 -18.81536 -18.77283 -18.76045 -10.04426 -9.99712 -9.99565 -9.99253 -9.98079 -9.93972 -9.93891 -9.93769 -9.93522 -9.93471 -9.93101 -9.93018 -9.92900 -9.92851 -9.92182 -9.91888 -9.19148 -7.01731 -7.00346 -7.00314 -1.02177 -1.00824 -0.95523 -0.94130 -0.82530 -0.80351 -0.77534 -0.73915 -0.71767 -0.71024 -0.70395 -0.67870 -0.64602 -0.60250 -0.58784 -0.57521 -0.55569 -0.54306 -0.51819 -0.50572 -0.47252 -0.45945 -0.45144 -0.44850 -0.43987 -0.42646 -0.42197 -0.41876 -0.41093 -0.40828 -0.39943 -0.39616 -0.38362 -0.37717 -0.36916 -0.36765 -0.35740 -0.35097 -0.34599 -0.33934 -0.33757 -0.33118 -0.32059 -0.31441 -0.30558 -0.28792 -0.28147 -0.27835 -0.25813 -0.25206 -0.24049 -0.23987 -0.21426 -0.21126 -0.10228 -0.07053 -0.06009 -0.05726 -0.05565 -0.02457 -0.01352 0.03381 0.04433 0.06839 0.07706 0.08510 0.09100 0.10026 0.10381 0.12764 0.12805 0.13134 0.13214 0.13703 0.14321 0.14622 0.15110 0.15917 0.16443 0.17189 0.18285 0.18812 0.19422 0.19466 0.20596 0.21523 0.22652 0.24137 0.24476 0.25609 0.26051 0.26231 0.26939 0.27609 0.28399 0.28480 0.29710 0.30059 0.30880 0.31533 0.31982 0.32563 0.32737 0.33356 0.33857 0.34468 0.34765 0.35236 0.35983 0.36286 0.37023 0.37168 0.37572 0.38246 0.38734 0.39275 0.39902 0.40285 0.40617 0.41219 0.41716 0.42736 0.43649 0.44175 0.45335 0.45740 0.46739 0.47485 0.49638 0.50097 0.50210 0.51164 0.52874 0.53379 0.57911 0.58394 0.59209 0.59999 0.60316 0.60517 0.61328 0.62652 0.63035 0.64312 0.65805 0.67142 0.67539 0.68019 0.71445 0.73380 0.73744 0.74907 0.77075 0.77627 0.79915 0.81176 0.81749 0.84118 0.85235 0.85761 0.86948 0.87975 0.90112 0.90306 0.93182 0.93413 0.93933 0.95094 0.95435 0.97225 0.99395 1.00967 1.02061 1.03495 1.04814 1.06237 1.09834 1.13888 1.14714 1.16061 1.17052 1.18298 1.21651 1.22407 1.30334 1.30699 1.37342 1.41963 1.43054 1.47056 1.55977 1.65945 1.68082 1.78325 5.86576 5.89632 5.90046 8.79243 22.24713 22.28406 22.39598 22.47249 22.48068 22.54462 22.54989 22.56055 22.58852 22.59298 22.65240 22.65891 22.67545 22.70791 22.74207 22.76198 41.44559 41.52032 41.53659 41.55193 217.69348 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 30 31 32 33 34 Cl O O O O C C C C 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 -0.048814 -0.296217 -0.232342 -0.411884 -0.243542 -0.520006 0.296284 0.123432 -0.492733 -0.317721 -0.340738 0.333718 -0.401461 -0.361612 0.348719 0.182935 -0.343227 -0.367082 -0.182252 -0.175012 -0.121527 0.244241 0.271404 0.262084 0.287264 0.252985 0.280206 0.262267 0.271434 0.274899 0.265637 0.260354 0.260923 0.377383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O C C C C C C C C C C C C C C C C -0.048814 -0.296217 -0.232342 -0.034501 -0.243542 -0.004361 0.296284 0.123432 0.056615 -0.064735 -0.060532 0.333718 -0.139194 -0.090178 0.348719 0.182935 -0.068328 -0.101445 0.078102 0.085911 -0.121527 0.00000 7.89029567e-02 7.08892185e-01 -1.82490740e-01 3.54008864e+02 -2.20946568e+00 1.62637959e+02 -4.64425269e+00 -8.50461728e-01 1.15972413e+02 -0.0004 0.0018 0.0023 1.6723 3.8272 9.8051 13.7874 21.0192 27.2156 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7649 20.9542 27.1883 40.8521 48.5970 57.0047 74.4910 98.2786 118.6965 128.4482 178.4894 202.6710 240.9381 266.8210 288.0616 291.5635 330.3290 383.7619 397.9409 411.9940 416.2401 454.2530 480.7722 489.3951 500.7022 519.8595 559.3044 588.8486 601.8336 616.9627 632.2060 649.7300 650.6942 698.3378 724.3681 738.3208 779.1766 800.3494 815.0607 828.4606 836.2411 852.9971 859.3343 897.5520 943.5285 957.5803 966.0004 980.1306 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