Gaussian 09 GINC-KIMIK2026 CBGUSER 000298000 EM64L-G09RevD.01 21-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 192.12659999999994 0 1 AuxInfo=1/0/N:4,6,5,8,9,10,11,12,15,7,13,14,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s9;s10;s11s12;s1s2s8;s3s13;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s12;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11005.inp" -scrdir="/scratch/" chk=000298000.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 000298000 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 14 29 14 15 5 6 16 17 7 18 19 8 20 21 9 10 14 22 23 11 24 12 25 13 26 13 27 15 28 1.3803 0.9937 1.2072 1.2135 1.5369 1.5322 1.1083 1.1084 1.504 1.1098 1.11 1.5322 1.109 1.1107 1.4059 1.4037 1.4981 1.113 1.1136 1.3942 1.0885 1.3951 1.0887 1.4036 1.0904 1.4036 1.0945 1.4864 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 9 6 6 6 14 14 22 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 2 3 3 13 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 10 10 14 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 15 15 2 8 8 13 28 28 112.8444 111.1161 109.611 109.633 110.2767 110.2965 105.7675 110.5371 110.0478 110.064 110.6034 110.4664 104.9903 111.1388 110.3256 110.4313 109.7987 109.6739 105.3123 120.1342 120.2182 119.6463 111.1274 111.0741 110.8829 109.9912 108.7645 104.7971 120.1929 119.9124 119.8947 120.0839 120.0864 119.8296 120.1457 119.7001 120.1541 120.2636 120.7365 118.9999 119.6673 120.4994 119.8333 119.4794 109.354 131.1639 122.8177 121.2699 115.9124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 4 4 4 20 20 20 21 21 21 5 5 10 10 5 5 9 9 6 6 22 22 23 23 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 12 12 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 2 8 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 10 9 10 9 10 14 22 23 14 22 23 14 22 23 11 24 11 24 12 25 12 25 1 2 1 2 1 2 13 26 13 26 13 27 13 27 12 15 12 15 11 15 11 15 3 28 3 28 -0.2914 179.1825 179.6044 57.1435 -58.0964 57.4654 -64.9955 179.7646 -58.2166 179.3224 64.0825 179.4904 57.4519 -58.5569 -58.758 179.2035 63.1947 57.6974 -64.3411 179.6501 -91.1595 88.4283 30.9758 -149.4363 146.7774 -33.6347 175.6832 -61.5182 54.5834 -61.9726 60.8259 176.9275 53.291 176.0895 -67.8089 179.7767 -0.2278 0.1864 -179.818 -179.7411 0.2586 -0.1512 179.8485 161.764 -18.8444 38.3436 -142.2649 -75.9004 103.4912 -0.1093 179.8901 179.8952 -0.1054 0.0393 -179.946 -179.9604 0.0543 -0.0035 179.9868 179.9971 -0.0126 0.0386 -179.9518 -179.9758 0.0338 179.4278 -0.566 -0.5819 179.4243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 5975 LenP2D= 19856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.47D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00278 0.00337 0.00353 0.00706 0.00946 0.01500 0.01716 0.01993 0.02028 0.02062 0.02076 0.02096 0.02102 0.02117 0.02120 0.03523 0.03551 0.03690 0.04125 0.04577 0.04641 0.04802 0.04932 0.05479 0.07223 0.08176 0.08261 0.09148 0.09787 0.12135 0.12143 0.12791 0.13273 0.14845 0.15107 0.16000 0.16000 0.16019 0.16020 0.21691 0.21808 0.21952 0.21970 0.22135 0.22500 0.22965 0.23440 0.24177 0.24782 0.25005 0.25286 0.27997 0.29256 0.30463 0.31743 0.32191 0.32275 0.32528 0.32568 0.32610 0.32671 0.32750 0.32785 0.32900 0.33116 0.34257 0.34435 0.34844 0.34977 0.35088 0.40855 0.41515 0.41713 0.45040 0.45320 0.45650 0.47009 0.48741 0.81492 1.00001 RFO step: Lambda=-1.07182824D-08. 1 2 0.00076909 0.00000043 0.00000042 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.65532 1.88203 2.36235 2.38331 2.94010 2.91688 2.09527 2.09527 2.87057 2.09251 2.09288 2.91045 2.09194 2.09167 2.68381 2.69060 2.86599 2.09287 2.09401 2.66284 2.07240 2.65623 2.07299 2.68301 2.07440 2.68693 2.07060 2.80118 2.11795 1.90546 1.95728 1.90318 1.90322 1.91982 1.92075 1.85673 1.96054 1.89547 1.89383 1.92298 1.92119 1.86713 1.95410 1.91850 1.91967 1.90973 1.90954 1.84935 2.10848 2.10495 2.06921 1.97268 1.94224 1.93905 1.88316 1.87960 1.84093 2.10737 2.08204 2.09376 2.11252 2.07843 2.09222 2.09917 2.09901 2.08499 2.09454 2.12274 2.06589 2.08355 2.08776 2.11186 2.12658 1.93544 2.22116 2.18049 2.10329 1.99941 -0.00180 3.13729 -3.13712 1.01463 -1.00909 1.01540 -1.11603 -3.13975 -1.00526 -3.13669 1.12278 3.14015 1.01374 -1.01605 -1.02189 3.13489 1.10510 1.01830 -1.10811 -3.13791 -1.58036 1.52526 0.53538 -2.64218 2.59044 -0.58713 3.12407 -1.03690 1.00882 -1.02769 1.09453 3.14025 0.99129 3.11351 -1.12396 3.10457 -0.04370 -0.00177 3.13314 -3.10466 0.04428 0.00176 -3.13249 3.10821 -0.03604 0.95304 -2.19122 -1.02641 2.11252 0.00011 3.13722 -3.13476 0.00235 -0.00008 -3.13692 3.13411 -0.00273 0.00159 3.13938 -3.13555 0.00224 -0.00161 -3.13935 3.13539 -0.00235 3.14089 -0.00002 -0.00456 3.13771 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00005 0.00001 -0.00006 0.00007 0.00003 -0.00003 0.00001 0.00001 -0.00011 0.00004 -0.00006 0.00006 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00007 0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00015 0.00030 0.00013 0.00012 0.00014 0.00013 0.00013 0.00014 0.00007 0.00007 0.00008 0.00003 -0.00001 -0.00005 0.00005 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00022 -0.00024 -0.00021 -0.00022 -0.00021 -0.00023 0.00068 0.00052 0.00056 0.00070 0.00055 0.00059 0.00075 0.00060 0.00064 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00005 0.00077 0.00093 0.00095 0.00111 0.00087 0.00103 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 -0.00002 0.00001 -0.00005 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00013 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00007 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00008 0.00004 0.00007 0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00009 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 0.00021 0.00029 0.00020 0.00019 0.00027 0.00018 0.00022 0.00030 0.00021 -0.00045 -0.00039 -0.00045 -0.00040 -0.00044 -0.00038 0.00044 0.00042 0.00046 0.00043 0.00041 0.00044 0.00045 0.00043 0.00047 0.00000 0.00006 -0.00006 0.00001 -0.00006 -0.00001 0.00000 0.00005 0.00003 0.00008 0.00010 0.00015 -0.00007 -0.00001 0.00009 0.00003 0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00004 -0.00005 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00014 0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00001 0.00003 0.00000 0.00000 -0.00010 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00016 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00005 -0.00005 0.00011 0.00004 -0.00003 0.00000 -0.00004 -0.00016 -0.00004 -0.00002 0.00013 0.00017 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00005 0.00019 0.00039 0.00010 0.00008 0.00011 0.00009 0.00006 0.00010 0.00005 0.00003 0.00006 0.00024 0.00028 0.00015 0.00024 0.00028 0.00015 0.00026 0.00030 0.00017 -0.00067 -0.00063 -0.00066 -0.00062 -0.00065 -0.00061 0.00112 0.00094 0.00102 0.00113 0.00095 0.00103 0.00121 0.00103 0.00111 0.00002 0.00007 -0.00002 0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00080 0.00101 0.00105 0.00126 0.00081 0.00102 0.00005 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 2.65546 1.88204 2.36230 2.38334 2.94009 2.91690 2.09526 2.09526 2.87057 2.09250 2.09288 2.91056 2.09193 2.09170 2.68381 2.69060 2.86589 2.09288 2.09396 2.66282 2.07239 2.65623 2.07299 2.68304 2.07440 2.68693 2.07061 2.80114 2.11791 1.90531 1.95727 1.90317 1.90324 1.91985 1.92071 1.85675 1.96052 1.89547 1.89381 1.92300 1.92122 1.86711 1.95411 1.91853 1.91962 1.90968 1.90949 1.84946 2.10851 2.10492 2.06921 1.97264 1.94207 1.93901 1.88314 1.87972 1.84110 2.10736 2.08204 2.09377 2.11252 2.07842 2.09222 2.09920 2.09902 2.08496 2.09456 2.12274 2.06588 2.08352 2.08777 2.11188 2.12654 1.93544 2.22120 2.18047 2.10326 1.99945 -0.00161 3.13768 -3.13703 1.01471 -1.00898 1.01548 -1.11597 -3.13965 -1.00521 -3.13666 1.12284 3.14039 1.01402 -1.01590 -1.02165 3.13517 1.10524 1.01856 -1.10781 -3.13774 -1.58102 1.52464 0.53472 -2.64281 2.58979 -0.58774 3.12519 -1.03595 1.00984 -1.02656 1.09548 3.14128 0.99250 3.11454 -1.12285 3.10459 -0.04363 -0.00179 3.13318 -3.10471 0.04423 0.00174 -3.13250 3.10901 -0.03503 0.95409 -2.18996 -1.02560 2.11354 0.00016 3.13723 -3.13476 0.00231 -0.00005 -3.13691 3.13413 -0.00273 0.00155 3.13935 -3.13555 0.00224 -0.00160 -3.13935 3.13541 -0.00234 3.14088 -0.00004 -0.00457 3.13769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.004599 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.970494e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 14 29 14 15 5 6 16 17 7 18 19 8 20 21 9 10 14 22 23 11 24 12 25 13 26 13 27 15 28 1.4051 0.9959 1.2501 1.2612 1.5558 1.5435 1.1088 1.1088 1.519 1.1073 1.1075 1.5401 1.107 1.1069 1.4202 1.4238 1.5166 1.1075 1.1081 1.4091 1.0967 1.4056 1.097 1.4198 1.0977 1.4219 1.0957 1.4823 1.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 9 6 6 6 14 14 22 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 2 3 3 13 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 10 10 14 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 15 15 2 8 8 13 28 28 109.1751 112.1439 109.0444 109.0466 109.9978 110.0511 106.3825 112.3308 108.6025 108.5083 110.1785 110.0762 106.9788 111.9618 109.9218 109.9889 109.4196 109.4085 105.96 120.8068 120.6049 118.5571 113.0262 111.2819 111.0994 107.897 107.6929 105.4775 120.7434 119.2918 119.9636 121.0382 119.085 119.8754 120.2738 120.2645 119.4613 120.0085 121.6239 118.367 119.3789 119.6199 121.0009 121.8439 110.8928 127.2632 124.9326 120.5098 114.5576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 4 4 4 20 20 20 21 21 21 5 5 10 10 5 5 9 9 6 6 22 22 23 23 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 12 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 2 8 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 10 9 10 9 10 14 22 23 14 22 23 14 22 23 11 24 11 24 12 25 12 25 1 2 1 2 1 2 13 26 13 26 13 27 13 27 12 15 12 15 11 15 11 15 3 28 3 -0.1033 179.7536 -179.744 58.134 -57.8166 58.178 -63.944 -179.8946 -57.5969 -179.7189 64.3306 179.9172 58.0829 -58.2156 -58.5498 179.6159 63.3174 58.344 -63.4903 -179.7888 -90.5478 87.3911 30.6751 -151.386 148.4211 -33.6399 178.996 -59.4098 57.8012 -58.8821 62.7121 179.9231 56.7968 178.391 -64.398 177.8789 -2.5037 -0.1015 179.5159 -177.8839 2.5369 0.1007 -179.4785 178.0876 -2.0652 54.6049 -125.5478 -58.8089 121.0384 0.0064 179.7493 -179.6085 0.1344 -0.0044 -179.7325 179.5715 -0.1566 0.0911 179.8735 -179.6538 0.1286 -0.092 -179.8713 179.6449 -0.1344 179.9599 -0.001 -0.2613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:4,6,5,8,9,10,11,12,15,7,13,14,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s9;s10;s11s12;s1s2s8;s3s13;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s12;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236613 0.000000 11.780610 11.606980 0.000000 4.865601 4.414383 7.197452 0.000000 6.176272 5.323426 6.530028 1.536947 0.000000 3.682880 2.916167 8.696303 1.532153 2.531087 0.000000 7.361008 6.729080 5.050261 2.499237 1.504024 3.859901 0.000000 2.349533 2.466255 9.546598 2.527524 3.893197 1.532212 5.026756 0.000000 8.105395 7.426886 4.795587 3.343292 2.522218 4.687175 1.405867 5.761961 0.000000 7.983261 7.572492 4.242437 3.317811 2.521444 4.674201 1.403726 5.731645 2.428831 0.000000 9.302610 8.766649 3.623233 4.558127 3.804013 5.986670 2.427274 6.968362 1.394181 2.801407 0.000000 9.196403 8.890373 2.849182 4.539007 3.803087 5.976385 2.424846 6.943128 2.798468 1.395058 2.426965 0.000000 9.803437 9.430276 2.374203 5.055030 4.310092 6.542439 2.806078 7.493987 2.424691 2.426910 1.403553 1.403583 0.000000 1.380308 1.207157 10.989762 3.855777 5.029561 2.499375 6.316700 1.498142 7.047182 7.062002 8.317747 8.330279 8.897936 0.000000 11.166841 10.883308 1.213454 6.493382 5.796451 7.998031 4.292436 8.883153 3.788214 3.784443 2.509366 2.501022 1.486380 10.313367 0.000000 5.069430 4.752289 7.129061 1.108277 2.175751 2.180069 2.725587 2.770724 3.112754 3.705415 4.263588 4.712757 4.949427 4.137065 6.319840 0.000000 4.954387 4.924960 6.880580 1.108379 2.176111 2.180398 2.731951 2.762621 3.746557 3.081277 4.749929 4.244657 4.960808 4.176536 6.329240 1.767590 0.000000 6.395908 5.212197 7.125567 2.182532 1.109843 2.758753 2.160703 4.189117 2.674598 3.389121 4.043992 4.547695 4.814578 5.132136 6.275493 2.549120 3.097859 0.000000 6.312347 5.379978 6.865176 2.182840 1.109977 2.766636 2.159073 4.189099 3.379999 2.684241 4.541295 4.050400 4.814087 5.172062 6.272419 3.097855 2.543662 1.760987 0.000000 3.903670 3.007118 8.957789 2.181240 2.763863 1.109004 4.162221 2.174553 5.200855 4.770154 6.483285 6.143420 6.890207 2.768250 8.355293 3.101769 2.554293 3.074516 2.534768 0.000000 4.036475 2.710688 9.154422 2.183844 2.774992 1.110672 4.166344 2.174197 4.772997 5.201302 6.142857 6.480988 6.887803 2.698694 8.353279 2.548788 3.104491 2.537707 3.102719 1.764664 0.000000 2.471985 3.251095 9.370136 2.807200 4.225692 2.193849 5.197474 1.113038 6.063330 5.646189 7.157883 6.808108 7.491407 2.150217 8.826650 3.154773 2.581156 4.765657 4.411912 2.537342 3.107905 0.000000 2.737227 3.067927 9.468558 2.749588 4.191815 2.191843 5.136844 1.113590 5.630443 5.946089 6.771326 7.035453 7.405429 2.134909 8.735993 2.526988 3.052655 4.413567 4.735999 3.106697 2.580412 1.764100 0.000000 7.909656 7.077072 5.746307 3.425431 2.727254 4.565345 2.165098 5.619382 1.088535 3.415607 2.154398 3.887002 3.410632 6.797117 4.661970 3.006669 4.087603 2.474100 3.703446 5.206815 4.418928 6.103080 5.384537 0.000000 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6.982194 4.456366 8.231851 3.247217 8.972874 8.880675 10.203418 10.122512 10.734665 1.989401 12.114602 5.967585 5.888538 7.120563 7.062691 4.576953 4.667017 3.436169 3.628946 8.728099 8.562688 10.868777 10.750842 12.640677 0.000000 2.2535621 0.1553523 0.1527104 -9.92808 -9.92262 -9.92148 -9.91794 -9.91555 -9.91524 -9.91411 -9.90883 -9.90758 -9.90655 -1.03832 -0.97863 -0.94950 -0.80340 -0.75412 -0.72673 -0.69446 -0.68304 -0.62860 -0.58154 -0.56736 -0.54783 -0.53123 -0.52062 -0.46900 -0.45687 -0.44864 -0.43666 -0.42083 -0.41476 -0.40600 -0.39685 -0.38945 -0.37810 -0.37194 -0.36779 -0.36027 -0.35153 -0.33712 -0.32712 -0.32265 -0.31466 -0.30847 -0.29895 -0.29498 -0.28115 -0.24386 -0.24027 -0.23313 -0.20628 -0.09394 -0.04975 -0.04490 -0.00533 0.03839 0.07059 0.07688 0.08605 0.09731 0.10865 0.11619 0.11960 0.12236 0.13742 0.14441 0.14766 0.15363 0.15883 0.16730 0.17532 0.17829 0.18777 0.19451 0.20016 0.21244 0.21466 0.23045 0.23242 0.24420 0.25448 0.25865 0.26710 0.28288 0.28610 0.30271 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85943 0.95101 0.87531 1.01504 1.20717 1.24305 0.21960 0.43296 0.48496 1.13245 0.85923 0.97498 0.82810 1.26711 1.09788 1.04703 0.39160 0.28477 0.32023 1.13247 0.85921 0.97641 0.84061 1.24451 1.07708 1.07263 0.36464 0.25558 0.35414 1.17430 0.81420 0.72595 0.61507 0.86070 0.90715 0.89187 0.05497 0.18238 0.15206 1.17423 0.81414 0.72073 0.69424 0.86844 0.91790 0.90166 0.07164 0.22948 0.18739 1.17427 0.81427 0.72260 0.61894 0.86025 0.91503 0.89277 0.05171 0.17719 0.14229 1.17442 0.81388 0.76209 0.38272 0.90183 0.87100 0.80807 -0.12761 -0.13355 0.01973 1.17422 0.81419 0.72552 0.63793 0.85192 0.93091 0.91399 0.07495 0.19936 0.17305 1.17435 0.81401 0.75141 0.54007 0.91260 0.89050 0.83070 0.11046 0.20731 0.18484 1.17435 0.81399 0.75144 0.54620 0.91419 0.88312 0.83620 0.09853 0.15760 0.23418 1.17438 0.81398 0.75375 0.54740 0.91723 0.88129 0.82165 0.12958 0.12739 0.21855 1.17438 0.81396 0.75412 0.56309 0.91715 0.89187 0.80828 0.11120 0.17726 0.15874 1.17434 0.81397 0.75730 0.41421 0.89957 0.88598 0.84030 -0.07903 -0.12402 0.04730 1.17462 0.81391 0.81106 0.21340 0.91094 0.79051 0.75471 0.11103 0.10765 0.14434 1.17456 0.81389 0.79672 0.46896 0.90190 0.84041 0.78069 0.12974 0.13905 0.17119 0.51380 0.27171 0.51397 0.27011 0.51197 0.27104 0.51175 0.27148 0.51242 0.27228 0.51006 0.26243 0.50387 0.24082 0.50346 0.24488 0.51918 0.23608 0.51886 0.23510 0.51759 0.24520 0.51115 0.21806 0.52050 0.30811 0.47280 0.15287 2.9130 -1.0248 0.9581 3.2333 -110.8070 -89.7427 -86.6461 18.2962 1.0031 -6.5707 -15.0751 5.9892 9.0859 18.2962 1.0031 -6.5707 195.7629 -2.2655 -6.5086 -11.7760 -19.8900 44.1818 -14.7581 0.8720 -2.5169 0.3574 -7875.6709 -448.0422 -328.2337 809.5737 147.1898 19.3876 -18.1576 -16.8909 -9.8451 -1510.5927 -1323.5052 -126.6800 -118.6461 -9.9432 -3.5631 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 0 192.12659999999994 AuxInfo=1/0/N:4,6,5,8,9,10,11,12,15,7,13,14,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s9;s10;s11s12;s1s2s8;s3s13;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s12;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321788 0.000000 12.027853 11.760940 0.000000 4.963047 4.436625 7.352294 0.000000 6.315182 5.352736 6.662824 1.555831 0.000000 3.783779 2.907140 8.863269 1.543546 2.571684 0.000000 7.517169 6.794065 5.167548 2.554220 1.519042 3.925092 0.000000 2.407172 2.481682 9.726503 2.555921 3.944127 1.540145 5.110085 0.000000 8.232749 7.586787 4.882548 3.412377 2.556220 4.773622 1.420214 5.863191 0.000000 8.186064 7.588139 4.345205 3.383781 2.556748 4.749205 1.423805 5.825738 2.444892 0.000000 9.433322 8.932653 3.686583 4.635826 3.852886 6.081305 2.459400 7.076683 1.409112 2.821448 0.000000 9.390613 8.931706 2.942644 4.614033 3.852874 6.060653 2.463085 7.044077 2.827794 1.405618 2.453205 0.000000 9.969370 9.545250 2.434930 5.139658 4.369420 6.640447 2.850883 7.606069 2.453276 2.448790 1.419786 1.421864 0.000000 1.405135 1.250100 11.192064 3.916718 5.120928 2.549408 6.433309 1.516616 7.198159 7.173142 8.472606 8.449408 9.042353 0.000000 11.319729 10.996266 1.261196 6.571993 5.851611 8.089803 4.333115 8.988727 3.804394 3.812017 2.508668 2.527860 1.482321 10.449860 0.000000 5.098687 4.857778 7.286819 1.108769 2.185350 2.186886 2.782764 2.795794 3.187567 3.774591 4.348201 4.796238 5.041784 4.207137 6.403966 0.000000 5.090773 4.887265 7.026940 1.108768 2.185379 2.187569 2.778249 2.794994 3.801931 3.140552 4.814015 4.308570 5.032075 4.217244 6.398841 1.775448 0.000000 6.488554 5.291144 7.256479 2.178503 1.107306 2.786688 2.166574 4.219640 2.701042 3.422500 4.090424 4.599872 4.874963 5.225663 6.329712 2.527912 3.091365 0.000000 6.478193 5.312508 7.000964 2.177414 1.107502 2.782749 2.165420 4.215567 3.410395 2.710561 4.589005 4.093302 4.870812 5.229078 6.330603 3.090646 2.529273 1.780145 0.000000 4.076474 2.859758 9.116083 2.184592 2.803569 1.107006 4.216892 2.175143 5.277539 4.833432 6.568288 6.214224 6.976915 2.790908 8.438304 3.102765 2.548421 3.116127 2.557029 0.000000 4.084611 2.809085 9.317712 2.185346 2.805609 1.106863 4.221302 2.174893 4.856940 5.266821 6.237492 6.561225 6.984816 2.774543 8.442963 2.547403 3.103732 2.563676 3.113477 1.767610 0.000000 2.606103 3.186230 9.528831 2.820991 4.268876 2.199273 5.267981 1.107500 6.140025 5.731680 7.238532 6.893004 7.579299 2.135186 8.908762 3.153842 2.604558 4.787725 4.441457 2.550294 3.105552 0.000000 2.635511 3.162442 9.698474 2.805834 4.258585 2.197423 5.254538 1.108101 5.764666 6.082887 6.919533 7.186404 7.564854 2.132957 8.890311 2.588577 3.130251 4.440786 4.775187 3.104861 2.558806 1.763359 0.000000 8.012339 7.296722 5.834720 3.494779 2.757253 4.656500 2.178009 5.726042 1.096666 3.439004 2.175293 3.924440 3.446568 6.966799 4.682437 3.082461 4.144584 2.490714 3.731286 5.288563 4.509923 6.182449 5.515859 0.000000 7.922615 7.294099 5.027336 3.440458 2.753056 4.606849 2.179237 5.653274 3.437297 1.096980 3.918399 2.171462 3.443182 6.916082 4.696690 4.090763 2.999100 3.744141 2.506157 4.465553 5.259155 5.437409 6.088982 4.342877 0.000000 10.097692 9.635461 3.973611 5.454520 4.734044 6.853225 3.454082 7.794243 2.179394 3.919151 1.097723 3.446429 2.180338 9.170790 2.712810 5.008077 5.718690 4.798228 5.542672 7.429845 6.901227 8.024175 7.517367 2.510088 5.016096 0.000000 10.039910 9.647915 2.632309 5.432217 4.743915 6.833139 3.464462 7.753975 3.923244 2.188947 3.436578 1.095716 2.168576 9.146101 2.723228 5.694299 4.964881 5.564070 4.818602 6.883478 7.425332 7.478583 7.958765 5.019874 2.526636 4.337700 0.000000 11.800107 11.489624 2.069296 7.097609 6.390619 8.605153 4.898057 9.485856 4.065426 4.647062 2.658539 3.492015 2.198713 10.942049 1.120773 6.785995 7.043617 6.721138 6.987773 9.052249 8.854927 9.490892 9.280182 4.746578 5.618410 2.385017 3.823888 0.000000 0.995929 2.394888 12.964270 5.809591 7.080739 4.512523 8.353929 3.274927 9.081005 9.043179 10.318914 10.283493 10.878681 1.971185 12.249273 5.987103 5.986850 7.179837 7.174990 4.683789 4.682591 3.527525 3.545759 8.818326 8.744540 10.978477 10.932977 12.728794 0.000000 2.1800703 0.1501780 0.1485338 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7021 NPrTT= 35868 LenC2= 5944 LenP2D= 19724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.07D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.135936174771 -690.244509930130 -0.108573755359 -690.346022972197 -0.101513042066 -689.736197532156 0.609825440040 -690.405799326822 -0.669601794666 -690.458771715187 -0.052972388365 -690.463992722529 -0.005221007342 -690.464155656640 -0.000162934111 -690.464182052803 -0.000026396163 -690.464184723826 -0.000002671022 -690.464252420258 -0.000067696433 -690.464252366591 0.000000053668 -690.464252534607 -0.000000168016 -690.464252561706 -0.000000027099 -690.464252569865 -0.000000008160 -690.464252570178 -0.000000000312 -690.464252570220 -0.000000000043 -690.464252570204 0.000000000017 -690.464252570 18 6.878189682556e+02 -3.361793852628e+03 1.108357408760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14607713e+00 -4.03201269e-01 3.76965072e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010297995 0.025224300 0.015615422 0.013963779 -0.057086180 -0.039008806 -0.041625918 0.055158133 -0.020148538 0.003530487 0.000510916 -0.000497494 -0.000093096 -0.004589402 -0.006368797 0.000621604 -0.003437641 0.000401461 0.008556342 -0.007945559 -0.006484534 -0.010553477 0.001935085 0.000161337 0.002085714 -0.003317211 0.002449531 -0.003145956 0.005639403 -0.001492177 -0.003654612 -0.005979828 0.006559880 -0.001943487 0.012292688 -0.006626521 -0.010849027 -0.001918398 0.005578127 -0.007636851 0.041996419 0.029890939 0.039240780 -0.041003391 0.011382148 0.000172109 -0.001138220 -0.000011057 -0.000187780 0.000276223 -0.000907261 0.000378795 0.001333029 0.003019851 0.000420759 0.002483661 0.002189994 -0.000701250 0.000948089 0.000962231 -0.000815397 0.002127166 0.000980342 0.003454122 -0.004745048 -0.000782347 0.001723669 -0.001095444 -0.003095808 0.003164763 -0.004270054 0.000773195 0.002991186 0.002355263 -0.003686012 -0.003512412 -0.002496730 0.002955990 -0.001825402 0.000182880 0.000407574 -0.002693387 -0.009661453 0.007684950 -0.001364052 -0.003778697 -0.001903620 0.057086180 0.014561429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.475194111540 -690.475565320688 -0.000371209149 -690.475567724231 -0.000002403542 -690.475567165964 0.000000558266 -690.475640211014 -0.000073045050 -690.475639688115 0.000000522899 -690.475640404627 -0.000000716512 -690.475640403386 0.000000001241 -690.475640422206 -0.000000018819 -690.475640422443 -0.000000000237 -690.475640422475 -0.000000000032 -690.475640422496 -0.000000000022 -690.475640422 12 6.870817287926e+02 -3.337295751546e+03 1.096525582529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85936 0.95502 0.89018 1.01018 1.22422 1.20744 0.22041 0.46847 0.44808 1.13255 0.85916 0.97826 0.85290 1.27864 1.04258 1.05242 0.41226 0.32538 0.29607 1.13257 0.85913 0.97968 0.86249 1.21586 1.05807 1.08137 0.36896 0.27994 0.37183 1.17432 0.81421 0.72523 0.62282 0.85262 0.90475 0.89068 0.05560 0.17926 0.15440 1.17426 0.81416 0.72067 0.69931 0.85784 0.91719 0.90225 0.07039 0.22549 0.19001 1.17428 0.81427 0.72335 0.61966 0.85292 0.91309 0.89709 0.04983 0.17187 0.14038 1.17446 0.81392 0.76138 0.40711 0.89494 0.85878 0.80365 -0.12138 -0.12234 0.01456 1.17423 0.81419 0.72663 0.63809 0.84230 0.92804 0.91915 0.07192 0.19920 0.17640 1.17438 0.81403 0.75114 0.55489 0.90451 0.88444 0.82622 0.10823 0.20566 0.18146 1.17439 0.81402 0.75138 0.56069 0.90700 0.87106 0.83591 0.09559 0.15327 0.23219 1.17441 0.81401 0.75397 0.56081 0.90850 0.87126 0.82061 0.12804 0.12747 0.21481 1.17441 0.81398 0.75491 0.57068 0.90951 0.88367 0.80784 0.11111 0.17778 0.15813 1.17437 0.81400 0.75733 0.42241 0.89374 0.87724 0.83842 -0.08458 -0.11041 0.04063 1.17472 0.81393 0.81110 0.24520 0.89607 0.74397 0.76906 0.11798 0.13886 0.11435 1.17463 0.81393 0.79423 0.48909 0.88695 0.82189 0.77746 0.12652 0.13984 0.17958 0.51348 0.27637 0.51353 0.27468 0.51249 0.27292 0.51213 0.27278 0.51203 0.26958 0.51182 0.26793 0.50585 0.23902 0.50561 0.24031 0.51544 0.24557 0.51517 0.24547 0.51388 0.25332 0.51004 0.21971 0.51227 0.32384 0.47300 0.14958 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.415741 -0.230215 -0.209893 -0.373902 -0.571563 -0.356747 0.514919 -0.490152 -0.404963 -0.395497 -0.373886 -0.362015 0.376851 0.174749 -0.204133 0.210156 0.211789 0.214591 0.215090 0.218386 0.220246 0.255129 0.254086 0.238996 0.239360 0.232801 0.270244 0.163890 0.377424 0.00000 1.32812509e+00 -5.31219857e-01 4.80086367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3758 -1.3502 1.2203 3.8351 -114.3812 -88.4496 -88.5833 17.3158 3.3582 -7.1609 -17.2432 8.6884 8.5548 17.3158 3.3582 -7.1609 232.0246 -5.8100 -5.1600 -1.4749 -37.4622 58.6291 -24.5003 -0.4340 -1.7102 0.3831 -8316.9365 -430.5551 -365.3224 751.0080 268.4621 3.5528 -20.8678 -12.7893 -15.8520 -1513.2788 -1429.2918 -130.3017 -135.8341 -7.5700 -9.7469 0 -690.4756404 9.971E-9 1.441E-5 -12.8198916,6.4596317,6.3602599,12.8739014,2.4967184,-5.3239247 C01 [X(C12H14O3)] 1.3281251 -0.5312199 0.4800864 @ 0.000019960 0.000020599 0.000024565 -0.000011331 0.000025587 0.000018626 -0.000011031 0.000012110 -0.000000050 -0.000005816 0.000006072 0.000004324 -0.000010089 0.000001958 -0.000007434 -0.000019930 -0.000000516 -0.000029504 0.000002954 -0.000002364 0.000008612 0.000060131 0.000018404 0.000031897 -0.000006098 -0.000007438 -0.000004910 0.000000271 0.000008509 0.000002709 0.000018498 -0.000007376 -0.000003832 0.000007216 -0.000005510 0.000004380 -0.000026142 0.000011525 0.000002593 -0.000031187 -0.000040700 -0.000036884 0.000021467 -0.000034093 0.000018538 0.000000051 -0.000003227 -0.000003855 0.000002573 -0.000002212 0.000000250 0.000003870 0.000004016 -0.000004510 0.000002179 0.000000929 -0.000002573 0.000002083 0.000010737 0.000001725 -0.000000626 -0.000005260 0.000005897 -0.000008156 -0.000001851 -0.000007816 -0.000002770 -0.000015068 -0.000012877 0.000000897 -0.000000313 -0.000005275 -0.000001796 0.000003593 0.000006645 -0.000000833 -0.000004617 -0.000002878 -0.000003299 0.000002317 0.000007586 0.000001239 0.000005099 -0.000007396 -0.000004286 -0.000000909 -0.000008556 192.12659999999994 AuxInfo=1/0/N:4,6,5,8,9,10,11,12,15,7,13,14,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s9;s10;s11s12;s1s2s8;s3s13;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s12;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000298000 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:4,6,5,8,9,10,11,12,15,7,13,14,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s9;s10;s11s12;s1s2s8;s3s13;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s12;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11700.inp" -scrdir="/scratch/" chk=000298000-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 000298000 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000107 0.000036 0.144028 0.027431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.877461e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.2128011381 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:4,6,5,8,9,10,11,12,15,7,13,14,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s9;s10;s11s12;s1s2s8;s3s13;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s12;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321788 0.000000 12.027853 11.760940 0.000000 4.963047 4.436625 7.352293 0.000000 6.315183 5.352736 6.662824 1.555831 0.000000 3.783780 2.907140 8.863269 1.543546 2.571684 0.000000 7.517170 6.794065 5.167548 2.554220 1.519042 3.925092 0.000000 2.407173 2.481682 9.726503 2.555921 3.944127 1.540145 5.110085 0.000000 8.232750 7.586787 4.882548 3.412377 2.556219 4.773622 1.420214 5.863191 0.000000 8.186064 7.588138 4.345206 3.383781 2.556747 4.749204 1.423804 5.825737 2.444892 0.000000 9.433323 8.932653 3.686583 4.635826 3.852886 6.081305 2.459400 7.076683 1.409112 2.821449 0.000000 9.390613 8.931705 2.942644 4.614032 3.852873 6.060652 2.463084 7.044077 2.827793 1.405618 2.453205 0.000000 9.969370 9.545251 2.434930 5.139658 4.369419 6.640447 2.850883 7.606069 2.453276 2.448790 1.419787 1.421864 0.000000 1.405135 1.250100 11.192063 3.916717 5.120928 2.549407 6.433308 1.516615 7.198159 7.173141 8.472606 8.449407 9.042353 0.000000 11.319729 10.996266 1.261196 6.571992 5.851611 8.089803 4.333114 8.988726 3.804394 3.812017 2.508668 2.527861 1.482320 10.449859 0.000000 5.098687 4.857778 7.286820 1.108769 2.185350 2.186885 2.782764 2.795793 3.187568 3.774591 4.348202 4.796238 5.041785 4.207137 6.403966 0.000000 5.090773 4.887266 7.026939 1.108768 2.185379 2.187570 2.778249 2.794994 3.801931 3.140551 4.814015 4.308570 5.032074 4.217244 6.398841 1.775449 0.000000 6.488554 5.291145 7.256479 2.178503 1.107307 2.786688 2.166574 4.219640 2.701042 3.422499 4.090424 4.599871 4.874963 5.225663 6.329711 2.527912 3.091365 0.000000 6.478193 5.312508 7.000965 2.177414 1.107502 2.782749 2.165420 4.215567 3.410396 2.710561 4.589005 4.093302 4.870812 5.229078 6.330604 3.090647 2.529273 1.780145 0.000000 4.076474 2.859758 9.116084 2.184592 2.803570 1.107007 4.216892 2.175142 5.277539 4.833432 6.568288 6.214224 6.976915 2.790908 8.438305 3.102765 2.548421 3.116128 2.557029 0.000000 4.084611 2.809085 9.317712 2.185346 2.805610 1.106863 4.221302 2.174893 4.856940 5.266820 6.237492 6.561225 6.984816 2.774542 8.442962 2.547403 3.103733 2.563676 3.113477 1.767610 0.000000 2.606103 3.186230 9.528830 2.820991 4.268876 2.199273 5.267981 1.107500 6.140025 5.731679 7.238532 6.893003 7.579299 2.135186 8.908762 3.153841 2.604558 4.787725 4.441456 2.550294 3.105552 0.000000 2.635512 3.162441 9.698474 2.805834 4.258585 2.197422 5.254538 1.108100 5.764666 6.082886 6.919533 7.186404 7.564854 2.132956 8.890310 2.588576 3.130251 4.440785 4.775186 3.104860 2.558805 1.763359 0.000000 8.012339 7.296721 5.834720 3.494779 2.757253 4.656500 2.178009 5.726042 1.096666 3.439004 2.175293 3.924440 3.446568 6.966799 4.682437 3.082460 4.144584 2.490713 3.731286 5.288563 4.509923 6.182448 5.515858 0.000000 7.922615 7.294098 5.027336 3.440457 2.753055 4.606849 2.179236 5.653273 3.437297 1.096980 3.918399 2.171463 3.443182 6.916081 4.696691 4.090763 2.999100 3.744140 2.506157 4.465552 5.259155 5.437409 6.088981 4.342877 0.000000 10.097692 9.635461 3.973611 5.454520 4.734043 6.853225 3.454082 7.794243 2.179394 3.919151 1.097723 3.446429 2.180338 9.170790 2.712810 5.008077 5.718690 4.798227 5.542672 7.429846 6.901226 8.024175 7.517366 2.510088 5.016096 0.000000 10.039911 9.647915 2.632309 5.432217 4.743915 6.833140 3.464462 7.753975 3.923245 2.188948 3.436578 1.095716 2.168576 9.146101 2.723228 5.694301 4.964881 5.564070 4.818603 6.883479 7.425333 7.478583 7.958766 5.019875 2.526637 4.337700 0.000000 11.800107 11.489624 2.069296 7.097608 6.390618 8.605153 4.898057 9.485855 4.065425 4.647062 2.658538 3.492015 2.198713 10.942049 1.120772 6.785995 7.043617 6.721138 6.987773 9.052249 8.854927 9.490891 9.280182 4.746577 5.618410 2.385017 3.823887 0.000000 0.995928 2.394888 12.964270 5.809591 7.080739 4.512523 8.353929 3.274927 9.081005 9.043178 10.318914 10.283493 10.878681 1.971185 12.249273 5.987102 5.986851 7.179837 7.174990 4.683788 4.682591 3.527526 3.545759 8.818325 8.744540 10.978476 10.932977 12.728794 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:4,6,5,8,9,10,11,12,15,7,13,14,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s9;s10;s11s12;s1s2s8;s3s13;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s12;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1800704 0.1501780 0.1485338 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= 7021 NPrTT= 35868 LenC2= 5944 LenP2D= 19724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.07D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 169 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.151425907950 -690.249685782344 -0.098259874394 -690.320443407988 -0.070757625645 -689.830450429441 0.489992978548 -690.438246824626 -0.607796395186 -690.473532387627 -0.035285563001 -690.475602745794 -0.002070358167 -690.475695976198 -0.000093230404 -690.475708062780 -0.000012086583 -690.475711908670 -0.000003845890 -690.475667861508 0.000044047162 -690.475667999059 -0.000000137550 -690.475668002165 -0.000000003106 -690.475668134223 -0.000000132058 -690.475668148202 -0.000000013979 -690.475668148827 -0.000000000625 -690.475668148922 -0.000000000094 -690.475668148938 -0.000000000016 -690.475668149 18 6.870814906323e+02 -3.337295374523e+03 1.096525414604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782590. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.98D+02 1.56D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.46D+02 2.49D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.70D-01 6.72D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.07D-04 1.35D-03. 53 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 4.41D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.61D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.43D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.846 18.207 110.859 14.272 -11.680 104.709 337.778 61.831 227.962 32.007 -33.194 203.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.300S 2018-04-21T02:26:27.000+02:00 -18.81648 -18.77492 -18.76093 -10.04574 -9.98425 -9.93621 -9.92859 -9.92674 -9.92594 -9.92238 -9.92213 -9.92085 -9.91402 -9.91118 -9.90935 -1.02281 -0.95010 -0.94309 -0.79877 -0.75093 -0.72496 -0.69310 -0.68281 -0.62951 -0.58279 -0.56678 -0.54866 -0.52993 -0.51943 -0.46310 -0.45212 -0.44960 -0.43541 -0.42226 -0.41797 -0.40442 -0.39410 -0.38938 -0.37415 -0.37034 -0.36105 -0.35876 -0.35168 -0.34030 -0.32620 -0.32312 -0.31075 -0.30986 -0.30449 -0.29780 -0.28278 -0.24484 -0.24102 -0.23451 -0.20573 -0.10253 -0.05819 -0.05465 -0.01263 0.03221 0.06802 0.07464 0.08362 0.09017 0.10687 0.11279 0.11621 0.12398 0.13283 0.13931 0.14139 0.14505 0.15137 0.16251 0.16791 0.17274 0.18070 0.19022 0.19125 0.20731 0.21220 0.22318 0.22662 0.23816 0.25172 0.25616 0.26547 0.27620 0.27891 0.29092 0.30144 0.30319 0.31458 0.31887 0.32931 0.33708 0.34231 0.35725 0.36256 0.37575 0.37669 0.38049 0.39310 0.39671 0.40227 0.41475 0.42173 0.43208 0.43409 0.43994 0.44908 0.46013 0.47033 0.49057 0.49646 0.51556 0.52654 0.57583 0.58200 0.60094 0.61303 0.62815 0.63144 0.65073 0.67041 0.67973 0.71830 0.72434 0.72841 0.74050 0.77247 0.78816 0.79856 0.83167 0.84268 0.86213 0.86473 0.90070 0.91596 0.93320 0.94269 0.97483 0.98372 0.99224 1.00844 1.02025 1.04094 1.07556 1.08606 1.11090 1.11948 1.13262 1.17670 1.21684 1.23123 1.23188 1.36034 1.36366 1.42425 1.48734 1.55760 1.66797 1.66954 22.29439 22.38861 22.48161 22.52208 22.55494 22.56340 22.61325 22.64275 22.66252 22.66736 22.70760 22.76724 41.44551 41.51446 41.52781 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.415748 -0.230230 -0.209902 -0.373873 -0.571763 -0.356749 0.514996 -0.490231 -0.405021 -0.395616 -0.373842 -0.362048 0.376883 0.174798 -0.204158 0.210166 0.211810 0.214635 0.215143 0.218395 0.220251 0.255150 0.254102 0.239032 0.239417 0.232807 0.270265 0.163907 0.377422 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 O O O C C C C C C C C C C C C -0.038326 -0.230230 -0.209902 0.048103 -0.141985 0.081897 0.514996 0.019022 -0.165989 -0.156199 -0.141035 -0.091783 0.376883 0.174798 -0.040251 0.00000 1.32810316e+00 4.60509031e-01 -5.48189888e-01 2.09846211e+02 1.82070678e+01 1.10859261e+02 1.42723227e+01 -1.16795485e+01 1.04709016e+02 -4.4409 0.0006 0.0009 0.0010 2.2226 15.5177 18.5032 19.7148 34.1776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8855 19.5926 34.1680 50.3687 89.1904 90.4318 122.1062 126.7337 182.6697 193.6291 249.7912 291.3659 339.8718 375.0054 409.3211 421.4226 477.1452 501.1421 532.2284 586.0438 618.2148 635.8760 638.7980 733.1489 734.8162 777.3868 788.6199 830.8656 846.5009 858.2429 864.3684 899.6357 961.6009 990.3645 1003.9644 1009.0038 1014.9426 1024.5273 1058.7599 1071.0405 1089.4101 1114.2420 1134.3192 1178.9308 1219.4667 1220.7206 1226.3804 1232.9628 1259.3285 1282.9402 1287.4101 1307.0604 1311.4156 1341.8781 1369.1424 1372.2319 1403.3740 1415.3179 1437.0897 1465.8096 1473.0562 1487.6191 1499.6976 1568.5856 1608.5125 1625.3080 1668.7662 2864.5180 2969.0160 2983.3860 2987.3880 2996.4187 3012.9784 3031.5454 3045.8195 3065.2076 3113.6441 3123.9401 3137.7434 3154.2673 3513.6740 8.6059 4.7485 6.5488 2.5905 2.5611 4.3170 2.1038 6.8593 4.2032 4.2450 4.7600 3.8499 2.6777 3.8251 3.0884 4.2409 4.0579 1.8022 2.9441 4.7672 5.4504 6.2581 1.3200 1.1137 3.5688 3.2633 1.3165 2.7790 2.2240 2.9323 1.4619 1.4267 1.4364 1.4974 1.6049 3.0403 3.5630 3.2375 1.5398 2.6436 2.5921 1.4175 1.1965 1.1809 2.7837 2.2463 1.3779 1.3478 1.5466 1.1767 1.0646 1.3224 1.5517 1.5330 1.7757 1.8694 2.8367 2.5840 1.0847 1.0748 1.1003 1.1031 2.6355 7.5520 6.1062 6.8896 8.2661 1.0846 1.0590 1.0595 1.0613 1.0593 1.0996 1.0995 1.1036 1.1036 1.0871 1.0888 1.0965 1.0960 1.0640 0.0016 0.0011 0.0045 0.0039 0.0120 0.0208 0.0185 0.0649 0.0826 0.0938 0.1750 0.1926 0.1822 0.3169 0.3049 0.4438 0.5443 0.2667 0.4914 0.9647 1.2273 1.4909 0.3174 0.3527 1.1354 1.1619 0.4824 1.1303 0.9389 1.2725 0.6435 0.6803 0.7825 0.8653 0.9531 1.8237 2.1624 2.0022 1.0170 1.7868 1.8125 1.0369 0.9071 0.9670 2.4390 1.9722 1.2210 1.2072 1.4452 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