Gaussian 09 GINC-KIMIK2071 CBGUSER 000298729 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,9,10,16,17,7,8,14,15,4,6,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s2;s1s2s3;s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22850.inp" -scrdir="/scratch/" chk=000298729.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 000298729 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 16 16 16 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 1 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 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 1.0078250 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 6 13 12 13 13 5 6 19 20 7 8 21 22 9 23 10 24 11 25 11 26 27 14 15 16 28 17 29 18 30 18 31 32 1.4839 1.3653 1.4111 1.3792 1.2058 1.5048 1.5225 1.1183 1.1096 1.4014 1.4042 1.1028 1.1037 1.3988 1.0876 1.3956 1.0918 1.3975 1.0888 1.3998 1.089 1.0879 1.393 1.4044 1.4003 1.0935 1.394 1.0882 1.3972 1.0904 1.4022 1.0901 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 5 5 5 6 6 19 4 4 7 1 1 1 4 4 21 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 14 1 1 2 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 6 19 20 19 20 20 7 8 8 4 21 22 21 22 22 9 23 23 10 24 24 11 25 25 11 26 26 10 27 27 14 15 15 2 3 3 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 114.5751 121.1904 112.5979 109.03 111.3763 108.9795 109.5091 105.0465 120.5511 119.6435 119.8034 102.4849 107.6019 107.7851 113.6103 114.2292 110.4564 119.8915 120.4176 119.6909 120.0308 119.4967 120.4724 120.2724 119.7497 119.9779 120.1601 119.8815 119.9584 119.8418 120.1241 120.0341 126.011 110.7489 123.2391 104.7325 126.6375 128.6299 117.5852 121.6681 120.7466 117.7895 120.1409 122.0696 120.7112 119.2317 120.0571 120.4298 119.638 119.9321 120.2451 119.9973 119.7576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 13 13 12 12 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 7 7 25 25 8 8 26 26 2 2 15 15 2 2 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 13 13 12 12 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 2 3 14 15 1 3 7 8 7 8 7 8 1 21 22 1 21 22 1 21 22 9 23 9 23 10 24 10 24 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -179.0023 -58.9621 60.1705 -178.8183 1.3236 -2.4424 177.8938 -179.3383 0.5159 -119.4503 61.0608 119.4719 -60.0169 4.0105 -175.4784 -91.8322 152.3951 24.4448 29.2744 -86.4983 145.5514 143.6742 27.9015 -100.0488 -179.4182 0.5482 0.0698 -179.9637 179.4924 -0.6482 -0.0003 179.859 -0.0762 179.9499 179.9571 -0.0168 -0.0633 179.9816 -179.9213 0.1236 0.0127 -179.9919 179.9865 -0.018 0.0572 -179.9382 -179.9877 0.0168 -179.6043 0.4598 0.0198 -179.9161 179.6287 -0.3492 -0.0461 179.9759 0.0135 -179.994 179.9499 -0.0576 0.0394 -179.9811 -179.9831 -0.0036 -0.0191 179.9871 179.9885 -0.0054 -0.0084 179.9855 -179.9877 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7860 LenP2D= 25378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.27D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00337 0.00392 0.01126 0.01535 0.01973 0.02003 0.02047 0.02069 0.02078 0.02086 0.02092 0.02099 0.02102 0.02104 0.02104 0.02108 0.02116 0.02118 0.02119 0.02125 0.02130 0.02142 0.02210 0.04147 0.05400 0.05567 0.06011 0.09521 0.10317 0.10988 0.12809 0.13505 0.15867 0.15954 0.15982 0.15999 0.16000 0.16001 0.16002 0.16005 0.16013 0.16021 0.20858 0.21783 0.21995 0.21999 0.22007 0.22210 0.23451 0.23581 0.24470 0.24964 0.25168 0.25640 0.26331 0.30702 0.31428 0.31855 0.32616 0.32967 0.33370 0.33426 0.34285 0.34748 0.34768 0.34817 0.34931 0.34972 0.34978 0.35035 0.35083 0.35124 0.39687 0.41473 0.41659 0.41820 0.42227 0.45063 0.45313 0.45509 0.45867 0.45915 0.45984 0.46211 0.47254 0.49620 0.53306 0.61141 0.84925 RFO step: Lambda=-1.24950607D-08. 1 2 3 0.00247667 0.00000311 0.00000000 0.00000112 0.00000005 0.00000005 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 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 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 2.82899 2.60691 2.70983 2.62353 2.36188 2.87981 2.90076 2.09098 2.09181 2.68032 2.68324 2.08891 2.08668 2.67229 2.07417 2.66938 2.06951 2.67092 2.07114 2.67360 2.07112 2.07088 2.67019 2.66836 2.67420 2.06082 2.66448 2.06700 2.66923 2.07032 2.67479 2.06962 2.06940 2.00525 2.16023 1.99508 1.93489 1.91376 1.88343 1.86553 1.86554 2.10151 2.11134 2.07030 1.86627 1.88238 1.89678 1.94962 1.96253 1.90361 2.11008 2.08575 2.08735 2.10472 2.08161 2.09680 2.09487 2.09242 2.09589 2.10025 2.08953 2.09341 2.08616 2.09816 2.09887 2.19263 1.96523 2.12532 1.84538 2.19823 2.23957 2.05955 2.10938 2.11426 2.08092 2.07692 2.12534 2.11612 2.07266 2.09441 2.09791 2.08539 2.09988 2.08654 2.09853 2.09812 3.07941 -1.10455 0.95688 -3.13560 0.00794 -0.01608 3.12803 -3.13592 0.00367 -1.85046 1.28101 2.29942 -0.85230 0.24366 -2.90806 -1.25782 2.96973 0.82268 0.90334 -1.15230 2.98384 2.90448 0.84884 -1.29821 3.12891 -0.01716 -0.00279 3.13433 -3.12908 0.00121 0.00256 3.13284 0.00168 3.13917 -3.13544 0.00205 -0.00123 3.14055 -3.13142 0.01036 -0.00028 3.13929 -3.13776 0.00181 0.00007 -3.13951 3.14147 0.00190 -3.13951 0.00243 -0.00065 3.14129 3.13959 -0.00185 0.00040 -3.14104 0.00052 -3.14155 -3.14142 -0.00031 -0.00001 3.14156 3.14142 -0.00019 -0.00015 3.14114 -3.14126 0.00003 -0.00011 -3.14140 3.14151 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0.00002 -0.00230 -0.00243 -0.00241 -0.00014 -0.00023 0.00172 0.00143 0.00011 0.00020 0.00108 0.00105 0.00098 0.00095 0.00102 0.00099 0.00033 0.00060 0.00036 0.00044 0.00070 0.00046 0.00035 0.00062 0.00037 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00007 0.00004 0.00003 0.00001 -0.00001 0.00004 0.00004 0.00009 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00034 -0.00059 -0.00003 -0.00028 0.00029 0.00025 0.00002 -0.00002 0.00000 -0.00003 0.00025 0.00022 0.00002 -0.00001 0.00006 0.00003 0.00003 0.00001 0.00007 0.00004 -0.00005 -0.00002 -0.00001 0.00001 -0.00004 0.00004 -0.00003 0.00007 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00008 0.00004 -0.00002 0.00004 0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00006 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-0.00009 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00010 0.00006 -0.00003 -0.00002 0.00007 0.00005 -0.00001 -0.00006 -0.00002 0.00000 0.00002 -0.00003 -0.00014 0.00009 -0.00009 0.00007 0.00009 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00007 0.00002 0.00005 0.00004 0.00002 -0.00006 -0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00315 -0.00335 -0.00327 -0.00004 -0.00011 0.00297 0.00245 -0.00013 -0.00006 0.00086 0.00083 0.00084 0.00081 0.00088 0.00085 0.00033 0.00057 0.00047 0.00032 0.00055 0.00045 0.00026 0.00050 0.00040 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 0.00004 0.00003 0.00007 -0.00002 -0.00004 -0.00004 -0.00006 0.00002 0.00004 -0.00002 0.00000 -0.00056 -0.00088 0.00000 -0.00032 0.00049 0.00044 0.00000 -0.00005 0.00000 -0.00002 0.00032 0.00030 0.00001 0.00002 0.00006 0.00007 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 2.82911 2.60688 2.70983 2.62344 2.36190 2.87978 2.90067 2.09098 2.09182 2.68035 2.68322 2.08892 2.08666 2.67230 2.07417 2.66940 2.06952 2.67094 2.07114 2.67360 2.07113 2.07089 2.67018 2.66836 2.67421 2.06083 2.66450 2.06700 2.66925 2.07032 2.67480 2.06963 2.06940 2.00535 2.16029 1.99505 1.93486 1.91384 1.88348 1.86553 1.86548 2.10149 2.11134 2.07032 1.86624 1.88224 1.89687 1.94953 1.96260 1.90370 2.11007 2.08575 2.08736 2.10470 2.08162 2.09680 2.09485 2.09243 2.09590 2.10025 2.08954 2.09339 2.08617 2.09818 2.09883 2.19257 1.96525 2.12536 1.84541 2.19825 2.23952 2.05954 2.10935 2.11430 2.08089 2.07695 2.12535 2.11610 2.07270 2.09439 2.09792 2.08538 2.09988 2.08656 2.09850 2.09812 3.07626 -1.10790 0.95361 -3.13563 0.00783 -0.01311 3.13048 -3.13605 0.00361 -1.84960 1.28183 2.30026 -0.85149 0.24455 -2.90721 -1.25749 2.97030 0.82315 0.90366 -1.15174 2.98429 2.90474 0.84934 -1.29781 3.12890 -0.01717 -0.00277 3.13435 -3.12906 0.00118 0.00254 3.13279 0.00167 3.13918 -3.13544 0.00207 -0.00123 3.14059 -3.13138 0.01044 -0.00030 3.13925 -3.13780 0.00175 0.00009 -3.13947 3.14145 0.00190 -3.14007 0.00155 -0.00065 3.14097 3.14008 -0.00141 0.00040 -3.14109 0.00052 -3.14157 -3.14110 -0.00001 0.00000 3.14157 3.14149 -0.00013 -0.00014 3.14115 -3.14123 0.00006 -0.00012 -3.14142 3.14149 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.008870 0.002477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.798017e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 6 13 12 13 13 5 6 19 20 7 8 21 22 9 23 10 24 11 25 11 26 27 14 15 16 28 17 29 18 30 18 31 32 1.497 1.3795 1.434 1.3883 1.2499 1.5239 1.535 1.1065 1.1069 1.4184 1.4199 1.1054 1.1042 1.4141 1.0976 1.4126 1.0951 1.4134 1.096 1.4148 1.096 1.0959 1.413 1.412 1.4151 1.0905 1.41 1.0938 1.4125 1.0956 1.4154 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 6 12 5 5 5 6 6 19 4 4 7 1 1 1 4 4 21 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 14 1 1 2 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 6 19 20 19 20 20 7 8 8 4 21 22 21 22 22 9 23 23 10 24 24 11 25 25 11 26 26 10 27 27 14 15 15 2 3 3 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 114.8922 123.7721 114.3099 110.8608 109.6506 107.9127 106.8871 106.8876 120.4076 120.9708 118.6192 106.9296 107.8522 108.6774 111.7052 112.4444 109.0691 120.8986 119.5048 119.5961 120.5917 119.2673 120.1377 120.027 119.8868 120.0858 120.3353 119.7212 119.9435 119.528 120.2155 120.2564 125.6287 112.5994 121.7718 105.7323 125.9494 128.3182 118.0037 120.8584 121.138 119.2282 118.9988 121.773 121.2448 118.7546 120.0007 120.2017 119.4838 120.3145 119.5499 120.2369 120.2132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 13 6 6 13 13 12 12 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 7 7 25 25 8 8 26 26 2 2 15 15 2 2 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 13 13 12 12 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 21 22 2 3 14 15 1 3 7 8 7 8 7 8 1 21 22 1 21 22 1 21 22 9 23 9 23 10 24 10 24 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 176.4374 -63.286 54.8255 -179.6565 0.455 -0.9213 179.2228 -179.675 0.21 -106.0234 73.3962 131.7472 -48.8332 13.961 -166.6195 -72.0678 170.1529 47.136 51.7576 -66.0217 170.9614 166.4143 48.635 -74.3819 179.2732 -0.9832 -0.1599 179.5838 -179.283 0.0691 0.1467 179.4988 0.0961 179.861 -179.6473 0.1176 -0.0705 179.9402 -179.4169 0.5938 -0.0163 179.868 -179.7807 0.1036 0.0038 -179.8804 179.9931 0.1088 -179.8807 0.1394 -0.0372 179.9829 179.8853 -0.106 0.0231 -179.9682 0.0299 -179.9975 -179.9903 -0.0176 -0.0008 179.9979 179.9902 -0.011 -0.0088 179.974 -179.9811 0.0017 -0.0061 -179.9889 179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:11,18,9,10,16,17,7,8,14,15,4,6,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s2;s1s2s3;s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.173460 0.000000 2.298444 2.330798 0.000000 2.344496 4.494182 4.190963 0.000000 3.165660 5.143956 4.980757 1.504784 0.000000 1.483906 3.555732 2.728979 1.522463 2.518519 0.000000 4.498999 6.520004 6.137986 2.524292 1.401380 3.598904 0.000000 3.169328 4.714644 4.975440 2.515245 1.404223 3.091528 2.427313 0.000000 5.514821 7.364682 7.099750 3.806825 2.423708 4.766173 1.398810 2.796430 0.000000 4.497517 5.830104 6.123162 3.799473 2.425139 4.394706 2.799229 1.395648 2.420621 0.000000 5.517628 7.073308 7.096435 4.306425 2.801711 5.091629 2.424998 2.422894 1.397508 1.399817 0.000000 3.525004 1.411053 2.874998 5.867038 6.499611 4.805693 7.860399 5.996969 8.656990 7.011812 8.288290 0.000000 1.365291 1.379198 1.205813 3.620809 4.389091 2.398152 5.683544 4.241294 6.632090 5.448532 6.536158 2.430841 0.000000 4.267077 2.498593 2.792943 6.565782 7.235756 5.286893 8.526298 6.828799 9.338595 7.821902 9.028597 1.393031 2.945224 0.000000 4.460507 2.316813 4.243536 6.724578 7.277881 5.871474 8.669599 6.626740 9.391102 7.550266 8.898603 1.404425 3.618461 2.461238 0.000000 5.640566 3.730877 4.153654 7.954979 8.598947 6.687158 9.895805 8.116227 10.664164 9.039957 10.280806 2.389130 4.337523 1.400298 2.812063 0.000000 5.782658 3.611153 5.224615 8.080366 8.629378 7.148133 10.013096 7.944947 10.704760 8.804874 10.163825 2.396043 4.811023 2.818716 1.393965 2.427422 0.000000 6.277623 4.161697 5.190711 8.621772 9.217531 7.499126 10.566857 8.608422 11.285803 9.480707 10.796454 2.759157 5.100990 2.431381 2.426820 1.397248 1.402245 0.000000 2.327047 4.251517 4.470685 1.118303 2.147645 2.162394 3.239593 2.809163 4.426675 4.121783 4.782138 5.650805 3.667384 6.529107 6.325766 7.876784 7.707051 8.391401 0.000000 3.245838 5.393400 4.829938 1.109576 2.170875 2.162718 2.628449 3.442489 4.023840 4.594217 4.827648 6.733378 4.426454 7.344415 7.637375 8.737336 8.977188 9.466365 1.768054 0.000000 2.099483 3.884980 2.667063 2.208826 3.450035 1.102786 4.361529 4.174492 5.620825 5.475093 6.090878 4.999863 2.643828 5.310731 6.144509 6.685313 7.352555 7.586421 2.725384 2.386996 0.000000 2.102549 3.880584 2.700984 2.217047 2.630266 1.103720 3.550911 3.029780 4.529335 4.132645 4.772323 5.003276 2.656039 5.313282 6.151395 6.690662 7.361124 7.594323 3.059130 2.824499 1.812491 0.000000 4.954315 7.081373 6.485423 2.740416 2.165640 3.842496 1.087577 3.416461 2.155589 3.886780 3.407367 8.427988 6.134536 9.028831 9.304170 10.420574 10.651964 11.157675 3.500519 2.379237 4.366109 3.891732 0.000000 2.510139 3.734545 4.351240 2.709772 2.161821 2.935565 3.413703 1.091760 3.888167 2.164530 3.415297 4.996155 3.470419 5.915740 5.554761 7.169275 6.874456 7.584815 2.743881 3.787687 4.009324 2.992952 4.315677 0.000000 6.524773 8.422085 8.038863 4.679659 3.409256 5.662895 2.157237 3.885239 1.088809 3.407899 2.158503 9.713412 7.637769 10.355596 10.472016 11.687007 11.783987 12.342564 5.327291 4.701969 6.429422 5.399795 2.477788 4.976973 0.000000 4.945491 5.908559 6.454219 4.669960 3.411773 5.101287 3.888256 2.155984 3.407602 1.089028 2.160553 6.963571 5.736188 7.806223 7.360681 8.924742 8.539133 9.254636 4.873567 5.555702 6.202664 4.801230 4.975805 2.491870 4.307581 0.000000 6.527269 7.963313 8.032029 5.394306 3.889600 6.144950 3.410813 3.408071 2.159297 2.160418 1.087890 9.121208 7.487392 9.852373 9.674387 11.056921 10.896280 11.535304 5.847046 5.895584 7.149477 5.758929 4.304642 4.313806 2.487534 2.488152 0.000000 4.067930 2.804661 2.121690 6.224031 6.929065 4.818509 8.138284 6.668815 8.989569 7.686219 8.791670 2.176150 2.705332 1.093477 3.452977 2.173051 3.912189 3.424711 6.352601 6.916085 4.734956 4.734131 8.564515 5.872071 9.959484 7.780062 9.638242 0.000000 4.385979 2.479812 4.720241 6.484406 6.974948 5.862329 8.370485 6.267788 9.055914 7.162110 8.526042 2.165986 3.858125 3.435727 1.088229 3.899929 2.176747 3.425671 5.945975 7.423992 6.237935 6.245086 9.039007 5.180929 10.142697 6.944828 9.287459 4.336787 0.000000 6.382960 4.638584 4.610786 8.637852 9.295483 7.280835 10.540407 8.871752 11.312552 9.778928 10.968708 3.380080 5.032657 2.154329 3.902465 1.090412 3.415496 2.160441 8.654744 9.362811 7.190692 7.195392 11.021879 7.979518 12.303926 9.687231 11.735000 2.491852 4.990335 0.000000 6.607707 4.469206 6.255410 8.845251 9.348518 8.024160 10.738556 8.594805 11.383584 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3.598940 2.765163 1.535014 2.569948 0.000000 4.339789 6.283526 5.934399 2.553855 1.418363 3.557592 0.000000 3.129274 4.616565 5.178759 2.562330 1.419910 3.286021 2.440738 0.000000 5.325356 7.028772 6.891593 3.858947 2.464029 4.772925 1.414116 2.824852 0.000000 4.390904 5.584418 6.249592 3.861008 2.460286 4.570726 2.818322 1.412574 2.443449 0.000000 5.350161 6.729874 7.033274 4.373613 2.849754 5.191140 2.449027 2.452711 1.413393 1.414809 0.000000 3.591736 1.433979 2.967932 6.026410 6.420234 4.889616 7.613287 5.944148 8.289848 6.785217 7.924385 0.000000 1.379519 1.388312 1.249854 3.710061 4.321677 2.425434 5.466780 4.281755 6.374299 5.388693 6.344466 2.489387 0.000000 4.361027 2.532495 2.901992 6.738316 7.224493 5.402545 8.305939 6.929168 9.025109 7.773339 8.787167 1.413002 3.028907 0.000000 4.539416 2.367777 4.346064 6.908999 7.171354 5.964753 8.416769 6.461072 8.973402 7.167013 8.414901 1.412037 3.686900 2.468102 0.000000 5.747952 3.783709 4.276836 8.143108 8.588606 6.817627 9.664077 8.207968 10.318521 8.966044 10.000585 2.424225 4.435714 1.415125 2.821358 0.000000 5.884552 3.681774 5.355878 8.283093 8.543818 7.267260 9.757513 7.820647 10.272647 8.450784 9.677592 2.434381 4.907117 2.844663 1.409982 2.443490 0.000000 6.397560 4.238777 5.333428 8.832592 9.180812 7.639430 10.325685 8.607607 10.892280 9.276228 10.411003 2.811507 5.214078 2.464003 2.449370 1.412494 1.415439 0.000000 2.575824 4.608858 4.642341 1.106497 2.178904 2.150676 3.346268 2.812358 4.552097 4.171406 4.885559 6.025450 3.907766 6.874853 6.765113 8.248368 8.157682 8.820495 0.000000 3.373066 5.577913 4.865210 1.106938 2.163844 2.137464 2.634656 3.455262 4.043084 4.617438 4.856772 6.940774 4.529589 7.531576 7.900664 8.945831 9.254850 9.725339 1.777993 0.000000 2.116050 3.943566 2.762631 2.198466 3.522106 1.105405 4.424932 4.316548 5.725696 5.639422 6.241508 5.115546 2.707220 5.473494 6.259859 6.865620 7.501899 7.768416 2.549857 2.422983 0.000000 2.125839 3.918532 2.663517 2.206771 2.778270 1.104225 3.435810 3.538422 4.537787 4.613151 5.037550 5.073789 2.657684 5.398614 6.241330 6.792034 7.473265 7.715680 3.090032 2.602187 1.799667 0.000000 4.797794 6.862796 6.173615 2.753836 2.179432 3.714847 1.097603 3.436850 2.176605 3.915904 3.440665 8.185949 5.881801 8.760489 9.101173 10.143964 10.435450 10.912055 3.620457 2.379828 4.379536 3.530888 0.000000 2.618424 3.829163 4.798389 2.761957 2.176213 3.227504 3.432678 1.095138 3.919959 2.179012 3.444881 5.158344 3.731937 6.264587 5.562277 7.509295 6.940562 7.810448 2.692201 3.811135 4.172504 3.693163 4.341164 0.000000 6.312329 8.037662 7.733140 4.731332 3.453370 5.630192 2.178416 3.920831 1.095998 3.438871 2.179904 9.272961 7.319338 9.936719 9.994467 11.223439 11.272708 11.843177 5.472697 4.723109 6.521472 5.291518 2.502330 5.015941 0.000000 4.868620 5.674368 6.692792 4.736134 3.449834 5.324436 3.914302 2.175237 3.437680 1.095989 2.179642 6.755352 5.740394 7.830935 6.929708 8.919350 8.147675 9.070110 4.905901 5.583653 6.387718 5.406435 5.011887 2.505815 4.346538 0.000000 6.348244 7.567371 7.955205 5.469473 3.945616 6.252819 3.443391 3.446029 2.181183 2.182897 1.095863 8.684333 7.271554 9.548026 9.087623 10.697397 10.291822 11.044583 5.961707 5.931597 7.313952 6.041326 4.346532 4.350727 2.514311 2.514043 0.000000 4.156268 2.817052 2.218203 6.381532 6.958888 4.936009 7.945898 6.868902 8.741722 7.772677 8.666430 2.183254 2.777974 1.090541 3.455565 2.188125 3.935191 3.455052 6.639379 7.060101 4.909927 4.811105 8.283694 6.327579 9.595011 7.974183 9.470933 0.000000 4.445921 2.520257 4.808755 6.660765 6.827088 5.935612 8.115557 5.977796 8.615740 6.636505 7.958779 2.165131 3.907437 3.445716 1.093810 3.914789 2.192859 3.451851 6.402801 7.704233 6.321896 6.327225 8.874103 5.005496 9.668997 6.307888 8.607823 4.341142 0.000000 6.489697 4.686983 4.723637 8.817740 9.309495 7.412763 10.313587 9.031154 10.989404 9.792895 10.750834 3.415345 5.127800 2.166675 3.916918 1.095567 3.437986 2.177824 8.995343 9.543811 7.379576 7.290534 10.719261 8.397691 11.844881 9.800460 11.446899 2.506222 5.010284 0.000000 6.700711 4.537378 6.385675 9.043200 9.232286 8.134150 10.465417 8.393757 10.909199 8.937061 10.207923 3.426164 5.839335 3.939846 2.169689 3.439279 1.095196 2.183534 8.843298 10.050896 8.406627 8.389988 11.202552 7.472913 11.924413 8.518098 10.761688 5.030364 2.525074 4.348017 0.000000 7.491421 5.333266 6.352659 9.926239 10.263574 8.720585 11.395016 9.668191 11.931634 10.291867 11.420760 3.906580 6.295507 3.453581 3.441900 2.179951 2.182351 1.095077 9.911812 10.813309 8.827553 8.772416 11.984147 8.870731 12.871482 10.041509 12.017035 4.358006 4.361694 2.511745 2.519298 0.000000 0.9772236 0.1587259 0.1452631 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7888 LenP2D= 25422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.92D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.277027129888 -804.269433947485 0.007593182404 -804.500447693114 -0.231013745629 -804.455799813122 0.044647879991 -804.596358179738 -0.140558366615 -804.616109921647 -0.019751741909 -804.616764747297 -0.000654825650 -804.616904120288 -0.000139372991 -804.616910168888 -0.000006048601 -804.616921926476 -0.000011757588 -804.616921204178 0.000000722299 -804.616922380971 -0.000001176793 -804.616922406538 -0.000000025567 -804.616922443906 -0.000000037367 -804.616922446955 -0.000000003049 -804.616922447009 -0.000000000054 -804.616922447015 -0.000000000006 -804.616922447 17 8.015387057589e+02 -4.226400927097e+03 1.445416999343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35119277e-01 7.41830726e-02 5.07904025e-02 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 8 8 8 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 1 -0.000712400 -0.004106020 0.002901073 -0.004852163 0.000496624 0.001061496 0.016038625 0.041812711 -0.047544687 -0.007799713 0.010066013 0.010720531 0.001633204 0.007700777 0.006210955 0.003955006 -0.000031725 0.006562718 -0.002749804 0.002285544 -0.000148583 0.007820262 -0.002770868 0.001352560 -0.010637986 0.002279547 -0.003339263 0.003552736 -0.009605225 -0.002243329 -0.005493480 -0.007680797 -0.004131002 -0.006379372 -0.008501667 0.011317151 -0.015565779 -0.034685139 0.040066659 -0.001279785 0.011328416 -0.011880096 0.001795302 -0.000114600 -0.000649443 0.005942200 0.003015477 -0.005377310 0.005709708 -0.008343396 0.006896695 0.011139706 -0.002596865 -0.001287780 0.002104986 0.004144571 -0.007067214 -0.000943213 -0.002464606 -0.003332146 -0.001308271 0.001777156 -0.001533174 -0.002832951 0.003370367 -0.000111815 -0.001359937 0.005845100 0.001473102 0.002054200 -0.000532934 0.001439525 -0.004813909 0.000658112 -0.001504373 0.001651891 -0.004474695 -0.000654906 -0.003231327 -0.003843796 -0.002175890 0.001314961 -0.002458374 0.002191741 -0.002903269 -0.000523508 0.001624396 0.001679692 0.001613064 -0.002360599 0.001714293 -0.002545907 0.002095166 0.004756586 -0.001113355 -0.000572158 0.047544687 0.009904354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.628337799612 -804.628374218409 -0.000036418797 -804.628374310144 -0.000000091735 -804.628374360150 -0.000000050006 -804.628374405567 -0.000000045417 -804.628374407390 -0.000000001823 -804.628374407551 -0.000000000160 -804.628374407580 -0.000000000029 -804.628374407562 0.000000000018 -804.628374408 9 8.006527778843e+02 -4.205918540130e+03 1.435768382128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85928 0.95364 0.89076 0.99980 1.18674 1.23305 0.18348 0.37947 0.42863 1.13230 0.85937 0.94768 0.88258 1.04600 1.15976 1.24209 0.23699 0.33210 0.43255 1.13254 0.85917 0.97592 0.85518 1.25645 1.07889 1.04619 0.41286 0.31319 0.33000 1.17423 0.81416 0.72181 0.69345 0.87454 0.89797 0.91734 0.11390 0.16677 0.19683 1.17442 0.81403 0.75696 0.38658 0.85971 0.90206 0.81331 -0.04488 -0.18292 0.05353 1.17447 0.81413 0.75195 0.61779 0.79861 0.81541 0.95350 0.04860 0.11204 0.18338 1.17441 0.81406 0.75238 0.54997 0.85985 0.92994 0.81811 0.14074 0.20095 0.18952 1.17440 0.81405 0.75412 0.55481 0.87678 0.90830 0.82491 0.20470 0.01551 0.23690 1.17442 0.81416 0.75610 0.51577 0.87047 0.91118 0.82074 0.18640 -0.03893 0.20966 1.17442 0.81414 0.75578 0.52272 0.85567 0.93540 0.81144 0.07709 0.13538 0.14698 1.17442 0.81418 0.75526 0.53317 0.85926 0.92557 0.81722 0.10524 0.08168 0.17596 1.17448 0.81404 0.77696 0.31211 0.72295 0.91435 0.88458 -0.03873 -0.00503 0.08635 1.17450 0.81427 0.80687 0.13812 0.81891 0.81890 0.81432 0.06757 0.12166 0.13204 1.17435 0.81412 0.75244 0.53770 0.90275 0.89631 0.82952 0.02367 0.20303 0.19214 1.17436 0.81411 0.75195 0.55176 0.91982 0.86371 0.84074 0.09648 0.16088 0.21781 1.17442 0.81414 0.75628 0.53172 0.90418 0.86768 0.82875 0.04518 0.09133 0.19190 1.17442 0.81418 0.75730 0.51513 0.89856 0.87875 0.82521 -0.00045 0.17134 0.16054 1.17441 0.81419 0.75510 0.52866 0.92540 0.86010 0.82083 0.15318 0.07770 0.13737 0.50835 0.25525 0.51087 0.27885 0.51353 0.25079 0.51115 0.24214 0.51671 0.25528 0.51381 0.22683 0.51624 0.25900 0.51613 0.25836 0.51599 0.25620 0.50614 0.19100 0.51125 0.22726 0.51518 0.25480 0.51548 0.25194 0.51534 0.25368 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 O O O 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 H -0.247250 -0.271424 -0.260383 -0.571003 0.467205 -0.269882 -0.429922 -0.364477 -0.219962 -0.229031 -0.241958 0.357947 0.292840 -0.326026 -0.391618 -0.205579 -0.194975 -0.246930 0.236399 0.210283 0.235684 0.246713 0.228005 0.259356 0.224760 0.225501 0.227811 0.302857 0.261488 0.230012 0.232576 0.230982 0.00000 -1.15466752e-01 1.51243185e-02 9.44134916e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2935 0.0384 0.2400 0.3811 -89.1363 -96.3362 -105.9143 -8.6292 2.9295 -0.4110 7.9926 0.7927 -8.7854 -8.6292 2.9295 -0.4110 75.4723 -22.8837 12.3235 -19.8074 -14.4215 -44.5689 -0.7194 -4.2782 14.8824 -20.4520 -7674.3084 -1130.8002 -438.0905 -77.1431 -66.8882 57.1417 11.2927 -185.1865 -2.5481 -1447.9687 -1453.2654 -261.9721 -37.6718 -9.7299 28.7067 0 -804.6283744 4.501E-9 8.688E-6 5.9423335,0.5893744,-6.5317079,-6.4155751,2.178024,-0.3055962 C01 [X(C15H14O3)] -0.1154668 0.0151243 0.0944135 @ -0.000002902 0.000008372 0.000006115 0.000019690 0.000020661 0.000024738 -0.000000523 -0.000020193 0.000010559 0.000018373 0.000007695 -0.000020463 0.000007288 -0.000007528 0.000010014 -0.000007107 -0.000023154 0.000000489 -0.000008783 -0.000000483 -0.000004911 0.000002638 0.000010345 0.000004353 -0.000004491 0.000004717 0.000001860 -0.000001091 -0.000008098 -0.000003220 0.000001891 -0.000005174 0.000001291 -0.000014806 -0.000015079 -0.000019985 0.000000961 0.000014084 -0.000031743 -0.000005818 0.000010848 0.000018091 0.000000418 -0.000009059 -0.000000229 0.000005960 0.000006932 -0.000006023 -0.000002698 0.000001090 0.000006463 0.000002393 -0.000000181 -0.000001838 -0.000005247 -0.000000674 0.000001583 0.000000823 0.000003465 0.000000033 -0.000006573 0.000002920 0.000006151 -0.000005115 0.000005327 -0.000002370 0.000000398 0.000001404 -0.000000924 0.000003535 0.000001061 0.000002469 -0.000000974 -0.000002325 -0.000001522 0.000000333 -0.000002634 0.000002969 -0.000000186 -0.000005148 0.000003508 -0.000003099 -0.000002348 -0.000008727 -0.000001071 0.000001637 0.000000565 0.000001308 0.000000295 -0.000000713 0.000002234 0.000000351 0.000001136 0.000002240 0.000000874 0.000000281 228.1586999999999 AuxInfo=1/0/N:11,18,9,10,16,17,7,8,14,15,4,6,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s2;s1s2s3;s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000298729 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,9,10,16,17,7,8,14,15,4,6,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s2;s1s2s3;s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23580.inp" -scrdir="/scratch/" chk=000298729-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 000298729 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 16 16 16 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 1 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 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 1.0078250 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 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 (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| 0.000063 0.000017 0.097174 0.030598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.811184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.8689935812 208 488 208 64 64 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 32 32 32 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,9,10,16,17,7,8,14,15,4,6,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s2;s1s2s3;s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.206596 0.000000 2.343003 2.375137 0.000000 2.436334 4.627116 4.264321 0.000000 3.083224 5.039517 4.979360 1.523929 0.000000 1.497040 3.598940 2.765164 1.535014 2.569948 0.000000 4.339789 6.283526 5.934399 2.553855 1.418363 3.557592 0.000000 3.129273 4.616565 5.178759 2.562329 1.419910 3.286020 2.440739 0.000000 5.325356 7.028772 6.891593 3.858947 2.464030 4.772925 1.414116 2.824852 0.000000 4.390904 5.584418 6.249592 3.861007 2.460286 4.570726 2.818322 1.412574 2.443449 0.000000 5.350161 6.729874 7.033274 4.373612 2.849754 5.191140 2.449027 2.452711 1.413392 1.414809 0.000000 3.591735 1.433978 2.967933 6.026410 6.420233 4.889616 7.613287 5.944148 8.289848 6.785216 7.924385 0.000000 1.379519 1.388311 1.249854 3.710062 4.321678 2.425435 5.466781 4.281755 6.374300 5.388693 6.344467 2.489387 0.000000 4.361026 2.532495 2.901992 6.738316 7.224493 5.402546 8.305940 6.929168 9.025109 7.773339 8.787167 1.413002 3.028906 0.000000 4.539416 2.367777 4.346064 6.909000 7.171354 5.964754 8.416769 6.461072 8.973402 7.167013 8.414901 1.412037 3.686900 2.468101 0.000000 5.747951 3.783709 4.276836 8.143108 8.588606 6.817627 9.664077 8.207968 10.318521 8.966043 10.000584 2.424225 4.435713 1.415125 2.821358 0.000000 5.884552 3.681774 5.355878 8.283094 8.543818 7.267261 9.757514 7.820647 10.272648 8.450784 9.677592 2.434382 4.907117 2.844663 1.409982 2.443490 0.000000 6.397559 4.238777 5.333428 8.832592 9.180812 7.639430 10.325685 8.607606 10.892280 9.276227 10.411002 2.811507 5.214077 2.464003 2.449369 1.412495 1.415438 0.000000 2.575824 4.608858 4.642341 1.106498 2.178905 2.150675 3.346268 2.812358 4.552098 4.171406 4.885559 6.025449 3.907766 6.874853 6.765114 8.248368 8.157682 8.820495 0.000000 3.373067 5.577913 4.865210 1.106938 2.163845 2.137463 2.634656 3.455263 4.043084 4.617438 4.856772 6.940774 4.529590 7.531575 7.900664 8.945831 9.254850 9.725339 1.777994 0.000000 2.116051 3.943566 2.762631 2.198467 3.522106 1.105404 4.424932 4.316547 5.725696 5.639422 6.241508 5.115546 2.707220 5.473494 6.259859 6.865620 7.501900 7.768416 2.549857 2.422983 0.000000 2.125839 3.918531 2.663517 2.206772 2.778269 1.104225 3.435811 3.538422 4.537787 4.613150 5.037550 5.073788 2.657684 5.398613 6.241329 6.792033 7.473265 7.715679 3.090032 2.602187 1.799667 0.000000 4.797794 6.862795 6.173615 2.753836 2.179432 3.714846 1.097604 3.436850 2.176605 3.915904 3.440665 8.185948 5.881802 8.760489 9.101173 10.143964 10.435450 10.912054 3.620457 2.379827 4.379535 3.530888 0.000000 2.618424 3.829163 4.798389 2.761957 2.176213 3.227504 3.432678 1.095138 3.919959 2.179011 3.444881 5.158344 3.731938 6.264587 5.562278 7.509295 6.940563 7.810448 2.692202 3.811136 4.172504 3.693163 4.341164 0.000000 6.312329 8.037662 7.733140 4.731331 3.453370 5.630191 2.178415 3.920831 1.095997 3.438872 2.179904 9.272960 7.319339 9.936719 9.994467 11.223439 11.272708 11.843176 5.472698 4.723109 6.521471 5.291518 2.502330 5.015940 0.000000 4.868620 5.674368 6.692792 4.736134 3.449834 5.324436 3.914302 2.175238 3.437681 1.095990 2.179643 6.755352 5.740395 7.830935 6.929708 8.919350 8.147675 9.070110 4.905902 5.583653 6.387718 5.406435 5.011888 2.505814 4.346539 0.000000 6.348244 7.567371 7.955205 5.469473 3.945616 6.252819 3.443392 3.446029 2.181183 2.182897 1.095864 8.684333 7.271555 9.548027 9.087624 10.697397 10.291823 11.044583 5.961707 5.931598 7.313952 6.041327 4.346533 4.350726 2.514311 2.514043 0.000000 4.156268 2.817052 2.218203 6.381533 6.958888 4.936009 7.945898 6.868902 8.741722 7.772676 8.666430 2.183254 2.777973 1.090541 3.455564 2.188125 3.935191 3.455052 6.639379 7.060101 4.909927 4.811105 8.283694 6.327578 9.595010 7.974183 9.470933 0.000000 4.445920 2.520256 4.808755 6.660765 6.827088 5.935612 8.115558 5.977796 8.615740 6.636505 7.958780 2.165130 3.907437 3.445715 1.093810 3.914788 2.192859 3.451850 6.402801 7.704234 6.321896 6.327224 8.874103 5.005497 9.668997 6.307888 8.607823 4.341141 0.000000 6.489696 4.686983 4.723637 8.817740 9.309495 7.412763 10.313587 9.031153 10.989403 9.792894 10.750833 3.415344 5.127799 2.166675 3.916917 1.095566 3.437985 2.177824 8.995343 9.543811 7.379576 7.290533 10.719260 8.397691 11.844880 9.800460 11.446899 2.506222 5.010283 0.000000 6.700710 4.537378 6.385675 9.043200 9.232286 8.134150 10.465417 8.393757 10.909199 8.937060 10.207924 3.426164 5.839335 3.939845 2.169689 3.439279 1.095196 2.183534 8.843298 10.050895 8.406627 8.389987 11.202552 7.472913 11.924412 8.518098 10.761688 5.030363 2.525073 4.348016 0.000000 7.491421 5.333266 6.352659 9.926239 10.263574 8.720585 11.395016 9.668191 11.931634 10.291866 11.420759 3.906580 6.295506 3.453581 3.441900 2.179951 2.182350 1.095077 9.911812 10.813309 8.827553 8.772415 11.984147 8.870730 12.871481 10.041508 12.017035 4.358005 4.361693 2.511744 2.519298 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,9,10,16,17,7,8,14,15,4,6,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s2;s1s2s3;s12;s12;s14;s15;s16s17;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9772236 0.1587259 0.1452631 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= 9316 NPrTT= 48006 LenC2= 7888 LenP2D= 25422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.92D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.295598419928 -804.232200592785 0.063397827144 -804.489609824895 -0.257409232110 -804.459428140817 0.030181684078 -804.581859046196 -0.122430905380 -804.627406913229 -0.045547867032 -804.628040014573 -0.000633101345 -804.628280600632 -0.000240586059 -804.628288980568 -0.000008379936 -804.628373961028 -0.000084980460 -804.628373063420 0.000000897608 -804.628374463182 -0.000001399762 -804.628374483802 -0.000000020620 -804.628374548212 -0.000000064410 -804.628374552776 -0.000000004564 -804.628374552825 -0.000000000049 -804.628374552837 -0.000000000012 -804.628374553 17 8.006528176679e+02 -4.205918700126e+03 1.435768514324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 3.39D+02 9.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 9.31D+01 2.99D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 4.94D-01 6.85D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.39D-04 1.45D-03. 73 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 4.62D-08 2.90D-05. 8 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 2.79D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 9.12D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.291 16.976 165.891 -7.369 -14.035 111.187 350.448 34.862 330.833 -16.572 -53.036 213.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.100S 2018-04-18T20:36:40.000+02:00 -18.82919 -18.81835 -18.77404 -10.08197 -9.98032 -9.96720 -9.91620 -9.91560 -9.91500 -9.91497 -9.91441 -9.91198 -9.91162 -9.90562 -9.90501 -9.90438 -9.90385 -9.89980 -1.05582 -0.97821 -0.95043 -0.78629 -0.77753 -0.72992 -0.69657 -0.68543 -0.67164 -0.66439 -0.61306 -0.57541 -0.55707 -0.54485 -0.52671 -0.51772 -0.49555 -0.46366 -0.45521 -0.44714 -0.43579 -0.41623 -0.41406 -0.40632 -0.40134 -0.39626 -0.38448 -0.37908 -0.37042 -0.35779 -0.35287 -0.34416 -0.33992 -0.32492 -0.32265 -0.31276 -0.30907 -0.30074 -0.29628 -0.29365 -0.26759 -0.24634 -0.23461 -0.22398 -0.21889 -0.21767 -0.05347 -0.04552 -0.03690 -0.03622 -0.01964 0.02354 0.07484 0.08437 0.09486 0.09552 0.09874 0.11119 0.12249 0.12769 0.13009 0.13530 0.13855 0.14426 0.14957 0.15139 0.15775 0.16452 0.16894 0.17044 0.18171 0.18661 0.20418 0.21674 0.22179 0.23124 0.23466 0.24096 0.25134 0.26530 0.26883 0.27216 0.27890 0.27935 0.29022 0.29595 0.30846 0.31242 0.31741 0.32894 0.33489 0.34077 0.34998 0.35241 0.35471 0.36085 0.36590 0.37120 0.37305 0.38157 0.38368 0.38809 0.39180 0.40339 0.40580 0.41292 0.41392 0.42224 0.42555 0.43269 0.44292 0.45081 0.46413 0.46997 0.47885 0.48615 0.49684 0.50662 0.53235 0.55365 0.58535 0.59374 0.59573 0.61129 0.61561 0.61759 0.63417 0.64122 0.65593 0.65913 0.66722 0.69695 0.70473 0.73777 0.75221 0.80201 0.80391 0.82292 0.85839 0.87881 0.88522 0.89958 0.90898 0.91456 0.92635 0.93271 0.94385 0.94595 0.97216 1.01042 1.02217 1.02763 1.03379 1.05813 1.10340 1.11279 1.12024 1.12500 1.16428 1.17389 1.18421 1.24404 1.26341 1.29396 1.31073 1.34887 1.41676 1.46777 1.48887 1.64779 1.66701 1.76238 22.26843 22.31252 22.35165 22.49747 22.51795 22.54753 22.55495 22.55652 22.62068 22.63457 22.66234 22.66593 22.67756 22.76056 22.77850 41.47955 41.50463 41.53107 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 O O O 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 H -0.247270 -0.271434 -0.260417 -0.571056 0.467149 -0.269826 -0.429872 -0.364475 -0.219952 -0.229016 -0.241968 0.357880 0.292925 -0.325912 -0.391641 -0.205592 -0.194966 -0.246927 0.236415 0.210301 0.235667 0.246696 0.227990 0.259364 0.224750 0.225498 0.227818 0.302809 0.261490 0.230019 0.232569 0.230986 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 O O O C C C C C C C C C C C C C C C -0.247270 -0.271434 -0.260417 -0.124340 0.467149 0.212537 -0.201882 -0.105111 0.004798 -0.003518 -0.014150 0.357880 0.292925 -0.023103 -0.130151 0.024427 0.037603 -0.015942 0.00000 -1.11456917e-01 -1.16378896e-02 -9.95158663e-02 2.22291123e+02 1.69763661e+01 1.65890942e+02 -7.36875994e+00 -1.40347087e+01 1.11186900e+02 -6.4723 -3.7720 -0.0006 -0.0005 -0.0002 4.5559 8.7765 17.5738 29.5131 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 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 8.2415 17.2767 29.3958 43.2649 55.0670 93.3829 122.1430 168.3449 186.9696 242.9675 247.3021 310.9263 326.8495 347.1777 404.4478 410.1130 412.8035 488.6758 497.2177 563.5672 586.3712 606.7488 617.7849 681.4511 683.2984 692.6488 706.2012 751.3024 762.2974 768.9935 776.4142 817.8445 842.3862 855.6253 917.8159 921.5989 941.2394 967.1099 976.0003 978.2726 986.8706 990.6559 993.8723 996.0916 1001.0691 1026.6352 1029.4563 1064.1589 1081.5307 1089.2186 1158.0702 1164.7427 1170.8922 1172.0994 1184.8771 1191.2640 1197.9003 1217.7796 1236.0108 1312.5410 1329.1245 1341.9346 1361.9083 1382.9692 1385.4117 1440.8450 1443.8438 1454.5941 1466.5892 1471.5450 1486.1063 1592.5856 1593.5028 1609.6649 1615.6056 1628.5108 2995.3563 3010.3447 3052.0217 3083.8749 3113.3570 3125.8613 3133.9369 3138.7399 3145.3325 3152.3254 3162.5508 3165.0799 3176.3290 3204.2231 4.8317 4.2930 4.0948 9.9733 6.6280 4.7460 5.1063 3.6323 4.3067 5.6662 5.1407 2.7325 4.6093 6.4538 2.8208 2.9490 2.5833 4.1576 3.1186 2.9819 7.1999 6.4099 6.3103 9.8341 8.4847 2.3974 1.7691 3.3465 1.4778 1.9085 6.0665 3.8171 1.2481 1.2470 1.3738 1.3908 3.0152 2.6891 1.3591 1.4113 6.2057 5.2769 1.3014 1.4390 3.0867 2.0272 2.1124 2.4405 1.5079 1.6662 2.9949 2.5027 1.0943 1.0596 1.1729 1.1489 1.7523 2.1195 1.1801 1.3215 1.2911 1.5028 1.3859 7.0713 9.1089 2.1287 2.2826 1.1134 1.1129 2.1775 2.2599 6.3436 6.0354 6.6195 6.1028 10.7791 1.0599 1.0590 1.1004 1.1083 1.0870 1.0866 1.0854 1.0924 1.0905 1.0957 1.0955 1.1009 1.0989 1.0947 0.0002 0.0008 0.0021 0.0110 0.0118 0.0244 0.0449 0.0606 0.0887 0.1971 0.1852 0.1556 0.2901 0.4583 0.2719 0.2922 0.2594 0.5850 0.4543 0.5580 1.4585 1.3903 1.4190 2.6906 2.3340 0.6777 0.5198 1.1129 0.5060 0.6649 2.1547 1.5043 0.5218 0.5379 0.6818 0.6960 1.5739 1.4818 0.7628 0.7958 3.5609 3.0512 0.7574 0.8412 1.8225 1.2588 1.3190 1.6284 1.0392 1.1647 2.3664 2.0004 0.8839 0.8577 0.9702 0.9606 1.4815 1.8519 1.0622 1.3414 1.3438 1.5945 1.5145 7.9684 10.3009 2.6037 2.8036 1.3880 1.4103 2.7781 2.9407 9.4797 9.0295 10.1053 9.3853 16.8429 5.6028 5.6542 6.0391 6.2103 6.2081 6.2555 6.2812 6.3405 6.3565 6.4151 6.4555 6.4979 6.5324 6.6218 0.0150 0.0266 0.0221 1.3878 0.7075 1.0541 1.1728 4.9369 1.5440 0.0597 9.7614 0.3964 2.7461 6.1138 0.1123 0.0507 5.0001 12.7911 10.9405 16.4343 0.6375 2.5126 0.4193 11.4779 3.6763 33.5438 62.2327 21.8743 93.5647 32.6332 22.3209 13.1659 0.0182 0.4007 2.9349 11.1287 19.0344 3.5636 0.0799 0.5231 2.5527 3.0246 1.5890 10.6813 50.0490 3.3905 10.5671 101.4523 14.5395 9.6060 547.5921 865.3388 7.6697 1.1882 1.2160 10.5418 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