Gaussian 09 GINC-KIMIK2156 CBGUSER 000150572 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:13,12,15,14,16,11,8,6,10,9,17,4,5,7,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s7;s1s6;s8s9;s6;s8;s9;s10;s14;s2s3s16;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27788.inp" -scrdir="/scratch/" chk=000150572.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150572 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 12 12 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 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 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 R30 R31 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 5 10 7 17 17 5 6 7 8 10 12 9 11 13 11 14 15 18 19 20 21 22 23 24 16 25 26 27 28 17 29 1.3627 1.3586 1.4155 1.3901 1.2259 1.3907 1.4196 1.4048 1.3942 1.3759 1.4757 1.4001 1.4009 1.49 1.4005 1.4552 1.4705 1.0893 1.0949 1.0945 1.0949 1.0949 1.0949 1.0944 1.335 1.0846 1.0944 1.0947 1.0944 1.4733 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 6 1 1 4 4 4 10 2 2 4 5 5 11 7 7 11 1 1 6 8 8 9 6 6 6 19 19 20 8 8 8 22 22 23 9 9 16 10 10 10 26 26 27 14 14 17 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 17 6 7 7 4 8 8 10 12 12 4 9 9 11 13 13 11 14 14 6 15 15 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 26 27 28 27 28 28 17 29 29 3 16 16 106.8595 122.1511 105.8116 117.862 136.3263 110.2296 125.7134 124.057 106.3379 127.159 126.5031 119.9618 119.9637 120.0745 116.6656 123.0682 120.2662 119.9578 118.6853 121.3569 110.7613 115.9669 133.2718 121.3831 118.9354 119.6815 110.5142 112.0063 110.5099 107.6892 108.2963 107.6849 110.2015 110.2009 111.9252 108.8459 107.7912 107.7766 120.5708 118.9318 120.4974 110.5239 111.5695 110.5266 107.8988 108.3061 107.8963 121.9505 120.6278 117.4217 122.0517 116.6785 121.2698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 17 17 7 7 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 10 10 10 2 2 4 4 5 5 13 13 5 5 5 11 11 11 7 7 14 14 7 7 11 11 1 1 1 6 6 6 9 9 25 25 14 14 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 16 16 16 16 5 5 10 10 7 7 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 8 6 15 4 9 3 16 1 8 1 8 10 12 10 12 2 9 2 9 11 13 11 13 1 15 1 15 19 20 21 19 20 21 11 14 11 14 9 18 9 18 22 23 24 22 23 24 8 18 8 18 16 25 16 25 26 27 28 26 27 28 17 29 17 29 2 3 2 3 -0.0028 179.9954 -0.0192 -179.9941 179.966 -0.0103 -179.9621 0.0455 0.0224 -179.9758 -179.9876 0.0142 -0.0329 179.968 179.98 -0.0192 -179.995 -0.0186 -0.009 179.9674 179.9975 0.0117 -0.0046 -179.9904 0.0328 -179.9982 -179.968 0.001 59.9683 -179.9561 -59.889 -120.0307 0.0449 120.1121 179.9905 -0.0227 0.0142 -179.999 -0.0006 -179.9982 179.9856 -0.012 119.8898 -119.9681 -0.0486 -60.0955 60.0466 179.9661 -0.0043 179.9933 -179.9908 0.0069 0.0176 -179.9693 -179.9957 0.0173 -120.1681 -0.1107 119.9453 59.8641 179.9216 -60.0224 0.0196 -179.9969 -179.9936 -0.0101 -0.0507 179.9568 179.9653 -0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7328 LenP2D= 24714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.34D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00898 0.01088 0.01156 0.01374 0.01488 0.01591 0.01639 0.01731 0.01793 0.01803 0.01966 0.02012 0.02054 0.02079 0.02087 0.02107 0.02119 0.02161 0.02284 0.02426 0.07274 0.07288 0.07311 0.07368 0.07402 0.07549 0.10694 0.15527 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16042 0.16047 0.16243 0.16606 0.22085 0.22756 0.23721 0.24667 0.25000 0.25000 0.25000 0.25011 0.25429 0.25858 0.28269 0.29779 0.33354 0.33760 0.34252 0.34254 0.34257 0.34281 0.34303 0.34309 0.34312 0.34327 0.34773 0.34967 0.35444 0.35550 0.35593 0.36217 0.37200 0.39539 0.40293 0.41129 0.42210 0.44098 0.45225 0.45355 0.45468 0.46911 0.52002 0.52334 0.59624 0.87519 RFO step: Lambda=-2.85342472D-06. 1 2 3 0.00101164 0.00000362 0.00000000 0.00000431 0.00000275 0.00000275 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 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 2.65483 2.71319 2.63981 2.76838 2.35504 2.68833 2.75409 2.67054 2.67293 2.61660 2.84488 2.69612 2.65984 2.86478 2.70625 2.73233 2.82699 2.07269 2.08745 2.08495 2.08744 2.08884 2.08883 2.08132 2.60640 2.07220 2.08865 2.08246 2.08868 2.75692 2.06490 1.85325 2.12555 1.87528 2.04767 2.36024 1.90641 2.17986 2.19692 1.85435 2.21802 2.21082 2.07131 2.12543 2.08644 2.00284 2.12880 2.15155 2.09490 2.04518 2.14310 1.93549 2.01319 2.33450 2.13759 2.08111 2.06449 1.93936 1.94344 1.93937 1.89188 1.85479 1.89188 1.93939 1.93940 1.93908 1.87375 1.88478 1.88483 2.12470 2.06948 2.08901 1.94714 1.91745 1.94723 1.88625 1.87733 1.88620 2.13514 2.13092 2.01712 2.03622 2.01037 2.23659 0.00002 -3.14156 -0.00007 -3.14151 -3.14085 0.00070 -3.13952 -0.00158 0.00003 -3.14157 -3.14158 0.00000 -0.00008 3.14157 3.14154 0.00001 3.14155 -0.00001 -0.00007 3.14156 -3.14157 0.00001 0.00004 -3.14156 0.00009 3.14149 -3.14156 -0.00016 1.03099 -3.14130 -1.03040 -2.11054 0.00036 2.11126 -3.14158 0.00030 -0.00002 -3.14134 -0.00007 3.14149 3.14153 -0.00009 2.09807 -2.09989 -0.00088 -1.04354 1.04169 3.14070 0.00007 -3.14150 3.14136 -0.00020 -0.00033 3.14104 3.14155 -0.00027 -2.09373 -0.00228 2.08917 1.04806 3.13952 -1.05223 -0.00065 3.14111 3.14117 -0.00025 0.00156 3.13900 -3.14020 -0.00275 -0.00051 -0.00049 -0.00001 0.00027 -0.00029 0.00035 0.00005 0.00003 0.00004 0.00030 0.00008 -0.00005 0.00010 0.00012 0.00013 0.00012 0.00005 0.00001 0.00002 0.00006 0.00002 0.00002 0.00002 0.00005 0.00013 0.00004 0.00004 0.00003 0.00004 0.00013 0.00004 0.00025 0.00004 -0.00008 0.00006 0.00002 -0.00004 0.00013 -0.00009 -0.00017 0.00012 0.00005 -0.00003 0.00006 -0.00003 -0.00001 0.00013 -0.00012 0.00004 -0.00002 -0.00002 0.00004 0.00014 -0.00018 0.00003 -0.00006 0.00003 0.00004 0.00001 0.00004 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00006 0.00000 -0.00004 -0.00004 0.00001 -0.00007 0.00005 0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00011 0.00012 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00011 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00003 0.00003 -0.00009 0.00012 -0.00008 0.00013 -0.00015 0.00050 -0.00043 0.00186 -0.00047 -0.00046 -0.00026 0.00018 0.00006 -0.00019 0.00002 0.00011 -0.00018 -0.00010 -0.00003 -0.00020 -0.00025 -0.00007 -0.00007 -0.00013 -0.00007 -0.00008 -0.00008 -0.00009 -0.00001 -0.00008 -0.00009 -0.00009 -0.00009 -0.00038 -0.00004 -0.00038 0.00003 -0.00002 0.00032 -0.00030 0.00034 -0.00033 -0.00002 0.00006 -0.00011 0.00004 0.00040 0.00004 -0.00045 -0.00005 -0.00008 0.00013 0.00019 -0.00004 -0.00015 -0.00001 -0.00059 0.00060 0.00001 0.00002 -0.00003 0.00000 0.00009 -0.00001 -0.00010 0.00011 -0.00010 0.00000 0.00000 0.00008 0.00002 -0.00005 -0.00005 0.00023 0.00016 -0.00039 -0.00002 -0.00004 -0.00001 -0.00001 0.00009 -0.00001 0.00024 -0.00063 0.00039 -0.00027 -0.00051 0.00078 0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00005 -0.00021 0.00013 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00007 0.00004 -0.00002 -0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00005 0.00000 0.00002 0.00004 -0.00001 -0.00005 0.00003 -0.00002 -0.00007 0.00006 0.00005 0.00003 0.00002 -0.00013 0.00025 -0.00012 0.00026 -0.00162 -0.00161 -0.00008 0.00060 -0.00072 0.00066 0.00019 0.00007 0.00009 0.00072 -0.00007 -0.00036 0.00025 0.00018 0.00010 0.00047 0.00010 0.00001 0.00003 0.00027 0.00003 0.00005 0.00005 0.00019 -0.00001 0.00007 0.00012 0.00008 0.00012 0.00062 0.00012 0.00126 0.00018 -0.00012 0.00023 -0.00011 -0.00046 0.00088 -0.00042 -0.00033 0.00038 -0.00005 -0.00007 0.00017 -0.00010 0.00015 0.00075 -0.00091 0.00022 -0.00003 -0.00019 -0.00034 0.00098 -0.00064 -0.00009 -0.00034 0.00043 0.00024 0.00004 0.00022 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0.00010 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00024 0.00008 0.00088 0.00021 -0.00014 0.00055 -0.00041 -0.00012 0.00055 -0.00043 -0.00027 0.00027 0.00000 0.00033 0.00022 -0.00055 0.00011 0.00068 -0.00078 0.00040 -0.00007 -0.00034 -0.00035 0.00039 -0.00004 -0.00008 -0.00032 0.00040 0.00023 0.00013 0.00021 -0.00049 0.00039 -0.00050 0.00000 0.00000 0.00049 0.00027 -0.00039 -0.00039 0.00021 -0.00031 0.00010 0.00021 0.00008 0.00022 -0.00015 -0.00023 -0.00015 0.00040 -0.00068 0.00029 -0.00016 -0.00097 0.00111 -0.00005 -0.00001 0.00008 0.00007 -0.00207 -0.00187 -0.00605 0.00429 0.00000 -0.00004 -0.00003 -0.00007 0.00005 -0.00002 0.00009 0.00002 0.00023 0.00003 0.00018 -0.00001 -0.00007 0.00005 -0.00002 0.00010 -0.00008 -0.00006 -0.00001 0.00000 0.00037 -0.00001 -0.00041 0.00029 -0.00009 -0.00049 -0.00011 -0.00086 0.00009 -0.00065 0.00015 0.00023 0.00004 0.00011 -0.00031 0.00002 -0.00015 -0.00019 0.00015 -0.00002 -0.00020 -0.00027 0.00059 0.00052 0.00090 0.00154 0.00013 0.00077 -0.00011 -0.00011 -0.00011 -0.00013 -0.00013 -0.00013 0.00181 0.00136 0.00116 0.00071 -0.00427 0.00749 -0.00385 0.00791 2.65306 2.71207 2.63929 2.77084 2.35385 2.68853 2.75402 2.67080 2.67308 2.61713 2.84483 2.69586 2.65991 2.86486 2.70632 2.73260 2.82685 2.07263 2.08740 2.08508 2.08739 2.08881 2.08879 2.08143 2.60638 2.07219 2.08867 2.08244 2.08871 2.75716 2.06498 1.85413 2.12576 1.87514 2.04822 2.35983 1.90629 2.18041 2.19649 1.85408 2.21829 2.21082 2.07164 2.12565 2.08590 2.00295 2.12947 2.15076 2.09531 2.04511 2.14277 1.93515 2.01357 2.33447 2.13751 2.08079 2.06489 1.93960 1.94357 1.93959 1.89140 1.85518 1.89138 1.93940 1.93940 1.93957 1.87401 1.88439 1.88444 2.12491 2.06917 2.08911 1.94735 1.91753 1.94744 1.88610 1.87710 1.88605 2.13554 2.13024 2.01740 2.03607 2.00940 2.23770 -0.00003 -3.14157 0.00001 -3.14144 3.14027 -0.00116 3.13761 0.00271 0.00004 3.14157 3.14157 -0.00007 -0.00003 3.14155 -3.14155 0.00003 -3.14141 0.00002 0.00011 3.14154 3.14155 0.00006 0.00002 -3.14147 0.00001 3.14143 -3.14157 -0.00015 1.03135 -3.14131 -1.03081 -2.11025 0.00027 2.11077 3.14150 -0.00056 0.00007 3.14120 0.00008 -3.14147 3.14157 0.00002 2.09775 -2.09987 -0.00103 -1.04372 1.04184 3.14068 -0.00013 3.14142 -3.14123 0.00032 0.00057 -3.14061 -3.14150 0.00050 -2.09384 -0.00239 2.08906 1.04793 3.13939 -1.05236 0.00115 -3.14071 -3.14086 0.00047 -0.00271 -3.13669 3.13914 0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000510 0.000094 0.006932 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.600891e-06 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 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 5 10 7 17 17 5 6 7 8 10 12 9 11 13 11 14 15 18 19 20 21 22 23 24 16 25 26 27 28 17 29 1.4049 1.4358 1.3969 1.465 1.2462 1.4226 1.4574 1.4132 1.4145 1.3846 1.5054 1.4267 1.4075 1.516 1.4321 1.4459 1.496 1.0968 1.1046 1.1033 1.1046 1.1054 1.1054 1.1014 1.3792 1.0966 1.1053 1.102 1.1053 1.4589 1.0927 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 7 5 5 6 1 1 4 4 4 10 2 2 4 5 5 11 7 7 11 1 1 6 8 8 9 6 6 6 19 19 20 8 8 8 22 22 23 9 9 16 10 10 10 26 26 27 14 14 17 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 17 6 7 7 4 8 8 10 12 12 4 9 9 11 13 13 11 14 14 6 15 15 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 26 27 28 27 28 28 17 29 29 3 16 16 106.1836 121.7852 107.4454 117.3227 135.2319 109.229 124.8965 125.8745 106.2464 127.0829 126.6707 118.6774 121.7782 119.5445 114.7544 121.9711 123.2745 120.0291 117.18 122.7909 110.8957 115.3471 133.7572 122.4748 119.2388 118.2864 111.1173 111.351 111.1178 108.397 106.2715 108.3965 111.1191 111.1193 111.1013 107.3577 107.99 107.9929 121.7362 118.5726 119.6912 111.5629 109.8618 111.568 108.0743 107.5629 108.0711 122.3348 122.093 115.5722 116.667 115.1855 128.1471 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 5 5 17 17 7 7 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 4 4 4 10 10 10 2 2 4 4 5 5 13 13 5 5 5 11 11 11 7 7 14 14 7 7 11 11 1 1 1 6 6 6 9 9 25 25 14 14 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 16 16 16 5 5 10 10 7 7 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 4 8 6 15 4 9 3 16 1 8 1 8 10 12 10 12 2 9 2 9 11 13 11 13 1 15 1 15 19 20 21 19 20 21 11 14 11 14 9 18 9 18 22 23 24 22 23 24 8 18 8 18 16 25 16 25 26 27 28 26 27 28 17 29 17 29 2 3 2 0.0013 -179.998 -0.0042 -179.9954 180.0426 0.0403 180.1187 -0.0905 0.0018 180.0011 180.0006 -0.0001 -0.0043 179.9989 -180.0028 0.0004 -180.0026 -0.0004 -0.0043 179.998 180.0014 0.0008 0.0022 -179.9984 0.0053 179.9943 -179.9979 -0.0089 59.0712 -179.9832 -59.0378 -120.925 0.0207 120.9661 180.0009 0.017 -0.0014 180.0146 -0.0041 -180.0058 179.9966 -0.0052 120.2105 -120.315 -0.0503 -59.7902 59.6844 179.949 0.0038 180.0056 -180.0131 -0.0114 -0.0187 -180.0319 -180.0022 -0.0154 -119.9619 -0.1304 119.7004 60.0495 179.881 -60.2882 -0.0374 -180.0276 -180.0241 -0.0142 0.0893 -180.1484 180.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 216.1479999999999 AuxInfo=1/0/N:13,12,15,14,16,11,8,6,10,9,17,4,5,7,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s7;s1s6;s8s9;s6;s8;s9;s10;s14;s2s3s16;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699516 0.000000 6.989468 2.289964 0.000000 2.258674 2.441946 4.731740 0.000000 1.362723 3.695589 5.952097 1.390683 0.000000 2.250378 3.148090 5.315468 1.419572 2.241653 0.000000 3.563132 1.415450 3.579388 1.404802 2.394474 2.621722 0.000000 2.453338 4.244752 6.317415 2.459554 1.394197 3.591620 2.829318 0.000000 4.110260 2.437931 4.080584 2.430055 2.756428 3.823800 1.400131 2.442883 0.000000 1.358646 4.429665 6.653301 2.237645 2.185606 1.375872 3.635030 3.538912 4.579002 0.000000 3.674948 3.718642 5.481085 2.803494 2.378971 4.185453 2.424943 1.400933 1.400547 4.530748 0.000000 3.676515 3.211822 4.971605 2.592958 3.681851 1.475667 3.333358 4.981759 4.709268 2.546794 5.372688 0.000000 3.006052 5.734665 7.782483 3.831502 2.535952 4.755315 4.319274 1.490045 3.803301 4.327650 2.507404 6.212799 0.000000 5.563213 2.806001 3.561624 3.750430 4.211428 5.069529 2.456365 3.779325 1.455150 5.963353 2.489983 5.715359 4.996465 0.000000 2.399528 5.760935 7.906864 3.696621 3.556102 2.613224 5.082102 4.825259 6.048467 1.470473 5.933116 3.263691 5.344940 7.432722 0.000000 6.298711 2.437615 2.355519 4.212087 5.012400 5.331755 2.807292 4.866661 2.423972 6.437661 3.700979 5.635350 6.192257 1.334978 7.872301 0.000000 5.973603 1.390089 1.225918 3.727241 4.850029 4.537407 2.455602 5.117688 2.854717 5.803724 4.255188 4.513595 6.572311 2.456494 7.149598 1.473289 0.000000 4.585889 4.593812 6.100376 3.892760 3.370101 5.271165 3.409977 2.150757 2.158452 5.551018 1.089273 6.457936 2.699654 2.713366 6.916236 4.041564 4.894096 0.000000 4.270543 3.002074 4.525499 2.924265 4.110818 2.123378 3.373969 5.313209 4.738894 3.252771 5.541234 1.094876 6.606895 5.595682 4.003875 5.378554 4.183061 6.598738 0.000000 4.021519 4.301571 5.965199 3.482997 4.358769 2.141489 4.384185 5.727890 5.736110 2.705787 6.286025 1.094518 6.824288 6.793540 2.887161 6.728873 5.583589 7.375256 1.767760 0.000000 4.270428 3.001349 4.524330 2.923741 4.110257 2.123354 3.373167 5.312330 4.737778 3.253179 5.540121 1.094914 6.606125 5.594523 4.004686 5.377481 4.181979 6.597529 1.774901 1.767742 0.000000 3.749918 6.192944 8.140122 4.455693 3.244718 5.428348 4.804217 2.132052 4.137039 5.041916 2.811893 6.860071 1.094855 5.184637 6.041563 6.423474 6.927054 2.743686 7.114129 7.493383 7.332178 0.000000 3.750630 6.193176 8.139942 4.456115 3.245180 5.428794 4.804483 2.132076 4.136949 5.042647 2.811575 6.860332 1.094897 5.184445 6.042358 6.423374 6.926999 2.742964 7.333181 7.493523 7.113603 1.781000 0.000000 2.592042 6.237308 8.404450 4.053778 2.663835 4.677172 4.843694 2.153114 4.595079 3.947600 3.425902 6.151311 1.094449 5.896271 4.717177 7.017986 7.226150 3.765892 6.633948 6.601745 6.633218 1.768837 1.768706 0.000000 6.201285 3.890539 4.455146 4.620035 4.839907 5.994925 3.431371 4.117020 2.195650 6.768892 2.719863 6.742872 5.096549 1.084611 8.236313 2.104328 3.446050 2.489402 6.641655 7.809285 6.640513 5.149344 5.149078 6.100252 0.000000 3.130289 6.023675 8.071272 4.161345 4.182994 2.974532 5.485877 5.468807 6.528552 2.118596 6.511419 3.312860 6.037679 7.866256 1.094406 8.214838 7.399904 7.510486 3.825366 2.758311 4.217503 6.604686 6.840240 5.431626 8.708579 0.000000 2.476164 6.561319 8.775664 4.307546 3.813351 3.465464 5.711766 4.894531 6.500095 2.131687 6.151044 4.310231 5.101359 7.933949 1.094659 8.518274 7.934465 7.042726 5.026022 3.981799 5.027295 5.772398 5.773810 4.296445 8.641399 1.769853 0.000000 3.128958 6.024897 8.072597 4.161609 4.182133 2.975391 5.486386 5.467483 6.528411 2.118616 6.510529 3.314698 6.035712 7.866374 1.094389 8.215500 7.400980 7.509358 4.218789 2.760181 3.828059 6.837813 6.603256 5.429125 8.708461 1.774203 1.769812 0.000000 7.374118 3.406555 2.610465 5.296252 6.075303 6.396004 3.891460 5.840708 3.418064 7.519728 4.592179 6.617790 7.099575 2.105581 8.950201 1.084498 2.195082 4.752170 6.304648 7.705345 6.303606 7.264635 7.264496 7.978760 2.437925 9.276760 9.602727 9.277504 0.000000 0.7574773 0.3852514 0.2566081 -9.96584 -9.96485 -9.93247 -9.92926 -9.92715 -9.92248 -9.91895 -9.91391 -9.91372 -9.90725 -9.89636 -9.88915 -1.06017 -1.02762 -0.95145 -0.81459 -0.77025 -0.76104 -0.72058 -0.71175 -0.66504 -0.65077 -0.63289 -0.60084 -0.58330 -0.55598 -0.54827 -0.48485 -0.48187 -0.47214 -0.44521 -0.44223 -0.41855 -0.41496 -0.39585 -0.39143 -0.39097 -0.38107 -0.37412 -0.36878 -0.36744 -0.36647 -0.36006 -0.35254 -0.34031 -0.33626 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0.75124 0.38373 0.92547 0.92184 0.81679 -0.11478 -0.37083 0.22576 1.17435 0.81386 0.77044 0.31284 0.97365 0.73446 0.85285 -0.04375 -0.01926 0.21616 1.17429 0.81394 0.74332 0.60445 0.92134 0.93319 0.79300 0.16806 0.20028 0.25296 1.17412 0.81430 0.72391 0.70525 0.94244 0.88070 0.94238 0.20848 0.16463 0.23766 1.17412 0.81430 0.72368 0.71794 0.92660 0.90292 0.93421 0.21828 0.18943 0.21726 1.17439 0.81391 0.76006 0.51285 0.92491 0.97056 0.72875 0.03040 0.15565 0.22823 1.17410 0.81433 0.72501 0.69858 0.89179 0.94343 0.94097 0.17902 0.23196 0.20984 1.17432 0.81408 0.75397 0.52941 0.96526 0.89695 0.78360 0.16758 0.00638 0.23928 1.17450 0.81394 0.79832 0.23297 0.79134 0.93072 0.77094 0.10122 0.12585 0.16107 0.51759 0.23365 0.51087 0.23806 0.51549 0.26108 0.51085 0.23808 0.51159 0.25360 0.51157 0.25366 0.51226 0.23558 0.51965 0.22855 0.51027 0.24252 0.50871 0.23565 0.51028 0.24248 0.51326 0.22865 3.9799 -3.3663 0.0005 5.2127 -100.1260 -92.1341 -99.4558 19.5289 -0.0058 0.0010 -2.8874 5.1045 -2.2171 19.5289 -0.0058 0.0010 45.5599 -33.7496 -0.0004 28.9353 -42.5892 0.0285 -5.5825 5.1371 0.0049 -0.0081 -3424.6684 -1829.2791 -120.4722 275.7352 -0.0935 60.7680 0.0407 -0.0003 -0.0043 -925.9875 -599.4125 -334.9106 0.0252 -0.0192 -18.9292 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 0 216.1479999999999 AuxInfo=1/0/N:13,12,15,14,16,11,8,6,10,9,17,4,5,7,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s7;s1s6;s8s9;s6;s8;s9;s10;s14;s2s3s16;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720930 0.000000 7.029367 2.310404 0.000000 2.305192 2.417268 4.727288 0.000000 1.404873 3.699457 5.986595 1.422603 0.000000 2.323092 3.124600 5.274198 1.457400 2.321843 0.000000 3.617698 1.396927 3.593487 1.413191 2.422080 2.654351 0.000000 2.499600 4.299042 6.420177 2.526425 1.414452 3.696131 2.902208 0.000000 4.164248 2.467009 4.161943 2.453785 2.769778 3.882428 1.426725 2.489289 0.000000 1.435759 4.416035 6.629114 2.273847 2.271441 1.384643 3.676313 3.644268 4.645588 0.000000 3.713408 3.765787 5.592724 2.840259 2.376780 4.260661 2.476165 1.407526 1.432084 4.609499 0.000000 3.783253 3.190534 4.878359 2.652592 3.786470 1.505443 3.374728 5.110581 4.778784 2.583290 5.467485 0.000000 3.023833 5.814334 7.924224 3.905769 2.563127 4.854718 4.417726 1.515979 3.895862 4.420876 2.573076 6.341097 0.000000 5.606410 2.824580 3.660930 3.752253 4.215146 5.098893 2.451680 3.821013 1.445887 6.007208 2.526708 5.744786 5.099678 0.000000 2.477572 5.773848 7.893005 3.760441 3.658700 2.649596 5.150114 4.944725 6.140173 1.495979 6.032540 3.320769 5.442321 7.502107 0.000000 6.374974 2.468502 2.434654 4.237899 5.056637 5.367658 2.824733 4.957240 2.467973 6.492403 3.786064 5.653033 6.337226 1.379247 7.950622 0.000000 6.072274 1.464962 1.246234 3.778840 4.922758 4.589517 2.500679 5.231051 2.920115 5.869584 4.352017 4.544674 6.722634 2.486605 7.238584 1.458900 0.000000 4.642108 4.640575 6.220033 3.936619 3.384308 5.355924 3.457074 2.166169 2.177741 5.648199 1.096820 6.556945 2.792312 2.746268 7.036029 4.120020 4.977576 0.000000 4.387748 2.977194 4.407628 2.987074 4.218606 2.164443 3.411932 5.445822 4.804080 3.305494 5.636805 1.104628 6.745073 5.615754 4.079838 5.378730 4.194513 6.694919 0.000000 4.127206 4.290550 5.873867 3.543788 4.466924 2.166355 4.431412 5.858048 5.811369 2.735325 6.383727 1.103307 6.948408 6.830889 2.933359 6.755227 5.623207 7.480301 1.790743 0.000000 4.387837 2.976714 4.406538 2.986880 4.218518 2.164447 3.411548 5.445670 4.803703 3.305710 5.636515 1.104624 6.745000 5.615196 4.080167 5.378135 4.194387 6.694590 1.767532 1.790734 0.000000 3.783600 6.309829 8.328408 4.555992 3.292519 5.550900 4.934354 2.174298 4.261736 5.152171 2.905881 7.012633 1.105368 5.327218 6.151307 6.608867 7.113537 2.864910 7.280689 7.639302 7.493805 0.000000 3.784657 6.309910 8.327979 4.556464 3.293106 5.551688 4.934405 2.174295 4.261318 5.153252 2.905214 7.013393 1.105360 5.326420 6.152562 6.608267 7.113575 2.863621 7.494464 7.640156 7.281415 1.781205 0.000000 2.567923 6.270558 8.490339 4.089612 2.667015 4.732549 4.904147 2.171055 4.660290 4.000779 3.473724 6.236753 1.101390 5.971338 4.776100 7.128261 7.338156 3.852427 6.731522 6.683472 6.731304 1.785192 1.785219 0.000000 6.258692 3.921096 4.570181 4.638948 4.854543 6.044538 3.443521 4.159962 2.193088 6.835765 2.756465 6.791154 5.211464 1.096560 8.328766 2.145473 3.475640 2.520005 6.679208 7.865952 6.678535 5.302716 5.301434 6.196465 0.000000 3.225974 6.062360 8.071488 4.250969 4.307190 3.034608 5.578499 5.608816 6.644202 2.162157 6.633382 3.389492 6.151445 7.958267 1.105264 8.313567 7.510184 7.650456 3.925446 2.820905 4.308169 6.732699 6.965548 5.503321 8.822488 0.000000 2.498714 6.554353 8.756542 4.340288 3.872158 3.484980 5.753300 4.968644 6.559947 2.138349 6.211920 4.363705 5.150967 7.977410 1.101990 8.577992 8.006528 7.128287 5.098336 4.034489 5.099438 5.830303 5.832345 4.315428 8.707621 1.786548 0.000000 3.224403 6.063771 8.073097 4.251288 4.306213 3.035921 5.579039 5.607345 6.644069 2.162234 6.632403 3.392389 6.149164 7.958324 1.105282 8.314285 7.511812 7.649206 4.311073 2.824502 3.928374 6.962429 6.731407 5.500388 8.822099 1.783401 1.786526 0.000000 7.460534 3.444584 2.700346 5.329808 6.129696 6.435138 3.916793 5.942771 3.470748 7.580511 4.690499 6.630367 7.263113 2.167429 9.033151 1.092700 2.167625 4.847153 6.296146 7.725817 6.295355 7.471020 7.470134 8.108712 2.503091 9.378336 9.670069 9.378998 0.000000 0.7217350 0.3806911 0.2504100 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= 190 190 190 190 190 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7305 LenP2D= 24518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.041205154800 -764.944388271023 0.096816883778 -765.208538787791 -0.264150516769 -765.278372046474 -0.069833258683 -765.368352820075 -0.089980773601 -765.379258109923 -0.010905289849 -765.381091770657 -0.001833660734 -765.381340488221 -0.000248717564 -765.381359434428 -0.000018946207 -765.381361079531 -0.000001645104 -765.381352186063 0.000008893469 -765.381352214751 -0.000000028688 -765.381352349076 -0.000000134325 -765.381352401268 -0.000000052192 -765.381352414956 -0.000000013688 -765.381352416063 -0.000000001107 -765.381352416112 -0.000000000049 -765.381352416112 0.000000000000 -765.381352416 18 7.629387053663e+02 -4.104627907161e+03 1.416631184629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56583203e+00 -1.32440783e+00 1.83866628e-04 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025971762 -0.039202495 0.000016900 0.028470826 0.009568938 -0.000002439 -0.013542918 0.039277933 -0.000015586 -0.021813049 0.008425543 -0.000020105 -0.014870707 -0.031826951 0.000008603 0.006883778 0.018484002 0.000043358 -0.008946677 0.012395597 -0.000039556 -0.003043363 -0.010632727 0.000017002 -0.018611668 -0.005860107 0.000022099 0.001300794 0.031188918 -0.000038429 0.012323856 -0.007038050 -0.000007854 -0.000794198 0.009946948 -0.000012614 0.009426394 -0.002476953 -0.000048005 0.028205144 -0.019293582 0.000011843 0.006863804 0.006721648 0.000017213 -0.015270806 0.021034727 -0.000008519 -0.018927556 -0.039832826 0.000026540 -0.002112698 -0.003994138 -0.000001158 -0.005864414 0.003256532 0.003058777 0.005003683 0.003508818 -0.000001041 -0.005851219 0.003241778 -0.003034989 -0.000001610 -0.006072537 0.003858393 -0.000016767 -0.006065483 -0.003830575 0.004868665 0.001215912 0.000012097 -0.000747422 -0.008188329 -0.000006702 0.002692705 0.005753057 0.004495333 0.002039844 -0.004190114 0.000009031 0.002706003 0.005751010 -0.004528739 -0.006342188 0.004902930 -0.000000878 0.039832826 0.012487676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.399700424792 -765.399713561329 -0.000013136537 -765.399700212546 0.000013348783 -765.399723364060 -0.000023151514 -765.399723779547 -0.000000415487 -765.399723828863 -0.000000049316 -765.399723833768 -0.000000004904 -765.399723834500 -0.000000000732 -765.399723834528 -0.000000000028 -765.399723834518 0.000000000009 -765.399723835 10 7.617676806505e+02 -4.069417115931e+03 1.399841546005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 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 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 1.13240 0.85924 0.95612 0.90062 1.12387 1.05192 1.23925 0.29617 0.24367 0.46073 1.13239 0.85925 0.95222 0.90147 1.02296 1.17222 1.22433 0.18488 0.33810 0.45697 1.13254 0.85913 0.97955 0.85333 1.20586 1.13807 1.02784 0.35664 0.27456 0.37280 1.17423 0.81380 0.74617 0.44723 0.91656 0.90829 0.83107 -0.04715 -0.10235 0.24859 1.17437 0.81370 0.76483 0.39739 0.74974 0.96157 0.84315 0.10001 0.02078 0.20495 1.17430 0.81393 0.74359 0.41060 0.88799 0.90477 0.81917 -0.05105 -0.08214 0.21513 1.17437 0.81367 0.76383 0.40103 0.87862 0.84575 0.82410 0.01790 0.07490 0.19593 1.17434 0.81395 0.75055 0.39735 0.92085 0.89518 0.78358 -0.17876 -0.15650 0.21841 1.17425 0.81393 0.74915 0.40204 0.91707 0.90591 0.81977 -0.12553 -0.34248 0.23128 1.17449 0.81389 0.76806 0.37112 0.95721 0.70126 0.84567 -0.05366 -0.01694 0.22693 1.17434 0.81398 0.74361 0.61571 0.91415 0.92419 0.78397 0.16444 0.19627 0.25559 1.17417 0.81431 0.72249 0.72280 0.93646 0.86394 0.93856 0.20670 0.16420 0.24028 1.17417 0.81433 0.72191 0.73060 0.91463 0.89653 0.92883 0.21743 0.19413 0.21960 1.17444 0.81396 0.75977 0.54333 0.92221 0.95820 0.71440 0.02176 0.15692 0.22970 1.17415 0.81435 0.72314 0.71732 0.88015 0.93518 0.93519 0.17863 0.22967 0.21304 1.17433 0.81417 0.75134 0.52898 0.95518 0.88084 0.79596 0.16024 -0.00676 0.25460 1.17462 0.81390 0.79979 0.26211 0.75743 0.92481 0.76256 0.11367 0.11030 0.17000 0.51404 0.24284 0.50643 0.24167 0.51160 0.26865 0.50643 0.24163 0.50732 0.25923 0.50733 0.25926 0.50891 0.23426 0.51418 0.24002 0.50592 0.24945 0.50564 0.24041 0.50592 0.24942 0.50887 0.23993 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 C C H H H H H H H H H H H H -0.263987 -0.244804 -0.200305 0.063553 -0.030489 0.163694 0.009907 0.381054 0.454605 0.211984 -0.586235 -0.783897 -0.812142 -0.294685 -0.800822 -0.308877 0.110805 0.243119 0.251903 0.219750 0.251948 0.233453 0.233412 0.256824 0.245799 0.244621 0.253954 0.244663 0.251193 0.00000 1.39385370e+00 -1.34627731e+00 7.92398871e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5428 -3.4219 0.0020 4.9255 -98.4708 -91.4728 -100.4811 19.9186 -0.0072 0.0061 -1.6626 5.3355 -3.6729 19.9186 -0.0072 0.0061 35.3421 -35.6515 -0.0016 33.7659 -40.7854 0.0178 -5.5604 5.5351 0.0080 -0.0310 -3416.2031 -1898.8410 -122.7416 292.4319 0.0177 80.5879 0.0757 0.0450 0.0047 -944.8285 -613.0271 -351.8039 0.0738 0.0134 -14.4416 0 -765.3997238 7.573E-9 2.034E-4 -1.2361046,3.9667903,-2.7306857,14.8089845,-0.0053857,0.0045597 C01 [X(C14H12O3)] 1.3938537 -1.3462773 0.0007924 @ -0.000681967 0.000471645 0.000004252 0.000297751 -0.000008877 0.000093003 0.000205528 -0.000217430 0.000184139 -0.000205325 0.000143685 -0.000009637 0.000840870 -0.000197179 -0.000001933 -0.000245072 0.000261069 0.000010388 -0.000125817 -0.000027728 0.000042833 0.000031386 0.000136138 -0.000001987 0.000129705 0.000133691 0.000000742 0.000393533 -0.000865968 -0.000007798 -0.000064294 -0.000117204 -0.000001232 -0.000049477 -0.000064855 0.000002375 -0.000083266 -0.000096392 0.000000474 -0.000093100 -0.000045847 0.000003320 -0.000086358 0.000070592 -0.000000192 0.000025197 -0.000078774 0.000146187 -0.000544369 0.000380159 -0.000460478 0.000041424 -0.000023619 0.000001399 -0.000003505 0.000043176 0.000017574 0.000027615 0.000060274 -0.000000042 -0.000002106 0.000041870 -0.000018468 0.000026080 -0.000007730 0.000025214 0.000025149 -0.000008232 -0.000024630 0.000069869 -0.000022420 -0.000000729 0.000044267 -0.000056346 -0.000016883 0.000019626 0.000041112 0.000020738 0.000025328 -0.000009247 0.000000955 0.000021794 0.000040404 -0.000022860 -0.000040466 0.000024033 0.000013276 216.1479999999999 AuxInfo=1/0/N:13,12,15,14,16,11,8,6,10,9,17,4,5,7,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s7;s1s6;s8s9;s6;s8;s9;s10;s14;s2s3s16;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000150572 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:13,12,15,14,16,11,8,6,10,9,17,4,5,7,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s7;s1s6;s8s9;s6;s8;s9;s10;s14;s2s3s16;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16899.inp" -scrdir="/scratch/" chk=000150572-Freq.chk nprocshared=8 mem=21GB #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 000150572 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 12 12 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 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 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| 0.000843 0.000204 0.004581 0.001449 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.729840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.4081684667 194 456 194 60 60 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 0 216.1479999999999 AuxInfo=1/0/N:13,12,15,14,16,11,8,6,10,9,17,4,5,7,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s7;s1s6;s8s9;s6;s8;s9;s10;s14;s2s3s16;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720930 0.000000 7.029368 2.310404 0.000000 2.305192 2.417268 4.727288 0.000000 1.404873 3.699457 5.986595 1.422603 0.000000 2.323093 3.124600 5.274197 1.457399 2.321842 0.000000 3.617698 1.396926 3.593487 1.413191 2.422080 2.654350 0.000000 2.499599 4.299042 6.420177 2.526425 1.414452 3.696130 2.902208 0.000000 4.164248 2.467010 4.161944 2.453785 2.769778 3.882427 1.426726 2.489289 0.000000 1.435759 4.416036 6.629114 2.273847 2.271441 1.384643 3.676313 3.644268 4.645588 0.000000 3.713408 3.765787 5.592724 2.840259 2.376781 4.260661 2.476166 1.407526 1.432083 4.609499 0.000000 3.783252 3.190534 4.878359 2.652591 3.786469 1.505443 3.374728 5.110581 4.778784 2.583289 5.467485 0.000000 3.023833 5.814334 7.924224 3.905770 2.563128 4.854718 4.417726 1.515979 3.895862 4.420876 2.573076 6.341097 0.000000 5.606410 2.824580 3.660930 3.752253 4.215145 5.098892 2.451680 3.821013 1.445887 6.007208 2.526708 5.744785 5.099678 0.000000 2.477573 5.773848 7.893005 3.760441 3.658700 2.649596 5.150114 4.944725 6.140173 1.495979 6.032541 3.320769 5.442321 7.502107 0.000000 6.374974 2.468502 2.434654 4.237899 5.056637 5.367657 2.824733 4.957240 2.467973 6.492403 3.786064 5.653033 6.337226 1.379248 7.950623 0.000000 6.072274 1.464962 1.246234 3.778839 4.922758 4.589517 2.500678 5.231051 2.920115 5.869584 4.352017 4.544674 6.722634 2.486605 7.238584 1.458899 0.000000 4.642108 4.640575 6.220033 3.936620 3.384308 5.355924 3.457074 2.166169 2.177741 5.648200 1.096820 6.556945 2.792313 2.746268 7.036030 4.120020 4.977576 0.000000 4.387748 2.977193 4.407628 2.987073 4.218606 2.164443 3.411931 5.445821 4.804080 3.305494 5.636805 1.104628 6.745073 5.615753 4.079838 5.378730 4.194514 6.694919 0.000000 4.127206 4.290550 5.873867 3.543788 4.466923 2.166356 4.431412 5.858048 5.811369 2.735325 6.383727 1.103307 6.948408 6.830889 2.933358 6.755227 5.623208 7.480301 1.790743 0.000000 4.387838 2.976714 4.406538 2.986880 4.218518 2.164447 3.411548 5.445670 4.803703 3.305710 5.636516 1.104624 6.745000 5.615196 4.080167 5.378135 4.194387 6.694591 1.767532 1.790733 0.000000 3.783599 6.309828 8.328407 4.555992 3.292519 5.550899 4.934353 2.174298 4.261735 5.152171 2.905881 7.012632 1.105367 5.327217 6.151307 6.608866 7.113536 2.864910 7.280688 7.639302 7.493805 0.000000 3.784657 6.309911 8.327980 4.556465 3.293107 5.551688 4.934406 2.174295 4.261319 5.153253 2.905214 7.013393 1.105360 5.326420 6.152562 6.608268 7.113576 2.863622 7.494464 7.640156 7.281415 1.781205 0.000000 2.567923 6.270558 8.490338 4.089612 2.667014 4.732548 4.904147 2.171055 4.660289 4.000778 3.473724 6.236752 1.101389 5.971337 4.776100 7.128260 7.338156 3.852427 6.731521 6.683472 6.731304 1.785192 1.785219 0.000000 6.258692 3.921096 4.570181 4.638948 4.854543 6.044537 3.443521 4.159962 2.193088 6.835766 2.756465 6.791154 5.211464 1.096560 8.328766 2.145473 3.475640 2.520004 6.679207 7.865952 6.678535 5.302716 5.301434 6.196464 0.000000 3.225974 6.062360 8.071488 4.250969 4.307190 3.034609 5.578499 5.608816 6.644202 2.162157 6.633382 3.389491 6.151446 7.958267 1.105264 8.313568 7.510184 7.650457 3.925446 2.820904 4.308169 6.732700 6.965549 5.503321 8.822488 0.000000 2.498714 6.554353 8.756542 4.340288 3.872158 3.484980 5.753300 4.968644 6.559947 2.138348 6.211920 4.363704 5.150967 7.977410 1.101989 8.577992 8.006528 7.128287 5.098335 4.034488 5.099437 5.830303 5.832345 4.315428 8.707620 1.786548 0.000000 3.224403 6.063771 8.073097 4.251288 4.306212 3.035922 5.579039 5.607345 6.644069 2.162234 6.632403 3.392389 6.149164 7.958324 1.105283 8.314285 7.511813 7.649207 4.311072 2.824502 3.928374 6.962429 6.731407 5.500387 8.822099 1.783401 1.786526 0.000000 7.460534 3.444584 2.700346 5.329807 6.129695 6.435137 3.916793 5.942771 3.470748 7.580511 4.690499 6.630366 7.263113 2.167429 9.033151 1.092699 2.167624 4.847153 6.296146 7.725817 6.295355 7.471019 7.470134 8.108711 2.503090 9.378336 9.670068 9.378998 0.000000 C14H12O3 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 0 216.1479999999999 AuxInfo=1/0/N:13,12,15,14,16,11,8,6,10,9,17,4,5,7,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s7;s1s6;s8s9;s6;s8;s9;s10;s14;s2s3s16;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7217350 0.3806911 0.2504100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7305 LenP2D= 24518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.086684041625 -765.166376736768 -0.079692695144 -765.169484058352 -0.003107321583 -764.890324265191 0.279159793161 -765.382493361438 -0.492169096247 -765.388464551107 -0.005971189669 -765.398996710459 -0.010532159352 -765.399722617789 -0.000725907330 -765.399736416100 -0.000013798312 -765.399745345166 -0.000008929066 -765.399733901072 0.000011444094 -765.399733254942 0.000000646130 -765.399734154605 -0.000000899663 -765.399734146184 0.000000008422 -765.399734210540 -0.000000064357 -765.399734213547 -0.000000003007 -765.399734213683 -0.000000000137 -765.399734213696 -0.000000000013 -765.399734213702 -0.000000000006 -765.399734214 19 7.617675924189e+02 -4.069416945114e+03 1.399841450015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 2818572288 MDV= 2639539667 LenX= 2639539667 LenY= 2639501590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614085. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 8.17D+02 1.68D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 2.37D+02 3.19D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 1.27D+00 1.00D-01. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 7.22D-04 2.44D-03. 67 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 2.37D-07 4.25D-05. 13 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 1.69D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 2.72D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.640 5.388 192.499 0.002 -0.007 76.005 533.137 53.581 397.445 -0.018 -0.041 119.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.100S Sat Sep 2 22:24:30 2017 -18.83151 -18.82137 -18.75449 -10.02937 -9.98797 -9.97255 -9.96986 -9.94365 -9.93576 -9.93485 -9.92873 -9.92856 -9.92419 -9.92241 -9.91262 -9.90238 -9.89592 -1.01876 -1.01055 -0.94393 -0.80331 -0.76258 -0.75366 -0.71200 -0.70274 -0.66088 -0.64289 -0.62499 -0.60051 -0.57985 -0.55250 -0.53488 -0.47880 -0.47613 -0.46769 -0.44176 -0.42514 -0.41345 -0.40626 -0.39755 -0.38584 -0.38530 -0.38029 -0.36929 -0.36836 -0.36632 -0.35967 -0.35914 -0.34881 -0.33800 -0.33569 -0.33419 -0.31683 -0.30811 -0.29697 -0.26736 -0.24944 -0.22901 -0.21263 -0.19309 -0.09853 -0.05938 -0.03255 0.00484 0.03879 0.04883 0.05534 0.07800 0.08977 0.10170 0.10940 0.11237 0.11606 0.12460 0.13436 0.14061 0.14283 0.14574 0.15974 0.16440 0.16784 0.17094 0.17916 0.18777 0.19078 0.20032 0.21856 0.22602 0.22609 0.23271 0.24075 0.24405 0.25111 0.25288 0.25805 0.26527 0.27445 0.27471 0.29196 0.29527 0.29992 0.30830 0.31265 0.32903 0.33463 0.34138 0.35144 0.35401 0.36457 0.37148 0.37175 0.38084 0.38332 0.39499 0.39706 0.41433 0.41938 0.42403 0.45077 0.46120 0.46135 0.46845 0.48619 0.49604 0.50966 0.51835 0.52553 0.54318 0.56533 0.58490 0.58502 0.60607 0.63876 0.64602 0.67203 0.69600 0.72263 0.75294 0.75977 0.76033 0.79369 0.80843 0.82349 0.83193 0.84832 0.86455 0.87334 0.90279 0.92113 0.93078 0.94760 0.96554 0.98963 1.00827 1.01625 1.03909 1.04505 1.06274 1.08913 1.09774 1.09926 1.10230 1.12256 1.14162 1.16405 1.17084 1.18766 1.24048 1.26255 1.27934 1.31025 1.32201 1.36205 1.37655 1.68822 1.75274 1.76479 22.26367 22.43040 22.47457 22.50585 22.55561 22.58757 22.61404 22.62720 22.63119 22.66318 22.69813 22.72169 22.77574 22.80556 41.51614 41.53152 41.55660 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 C C H H H H H H H H H H H H -0.263990 -0.244798 -0.200312 0.063564 -0.030472 0.163656 0.009896 0.380996 0.454633 0.211996 -0.586224 -0.783895 -0.812143 -0.294699 -0.800816 -0.308871 0.110813 0.243120 0.251905 0.219753 0.251950 0.233457 0.233417 0.256827 0.245804 0.244621 0.253955 0.244662 0.251194 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 O O O C C C C C C C C C C C C C C -0.263990 -0.244798 -0.200312 0.063564 -0.030472 0.163656 0.009896 0.380996 0.454633 0.211996 -0.343104 -0.060287 -0.088442 -0.048895 -0.057577 -0.057676 0.110813 0.00000 1.41061925e+00 1.32870159e+00 -7.92062118e-04 2.49640119e+02 5.38849629e+00 1.92498700e+02 2.08119547e-03 -7.39385890e-03 7.60048067e+01 -93.5697 -88.4451 -12.7417 -4.6118 -0.0010 -0.0004 0.0005 4.8238 69.0522 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 -93.5488 -88.4273 69.0355 84.2000 110.3210 118.0685 140.2664 170.2724 176.1867 219.7772 241.9254 302.3325 308.9572 320.6877 365.2972 377.6194 401.8099 435.5802 476.8318 533.0696 548.7389 555.4594 600.7803 623.5754 626.4509 638.5488 664.7483 703.9100 741.6972 774.3496 785.8007 817.3523 826.2066 878.8248 921.1421 945.9726 977.9046 988.8270 1017.9863 1033.7053 1044.1733 1046.4253 1048.9222 1098.4706 1124.4107 1166.0599 1191.9422 1227.7166 1235.2189 1279.2178 1338.8226 1387.9820 1398.1656 1405.9493 1414.2699 1417.9057 1427.5060 1458.7025 1464.0127 1469.9461 1470.0486 1473.9017 1477.9712 1487.5158 1583.3621 1604.2296 1624.0627 1632.6865 1686.5629 2986.4550 2987.4957 2990.2752 3062.7621 3064.7290 3071.1369 3092.9064 3105.9169 3106.2625 3128.0301 3133.2591 3187.1425 1.0192 1.0183 5.0939 3.3380 1.1647 2.9205 4.6291 5.5152 4.4616 2.8909 2.7368 5.3473 4.4860 4.5302 4.3448 7.3450 5.5315 4.3231 6.0156 5.0495 3.8743 5.3091 6.7413 3.9495 3.8020 5.3926 7.5045 5.8768 8.2781 5.8964 5.2322 6.4151 1.4649 1.5024 2.5528 5.4300 2.0821 1.3316 1.5656 1.3847 1.4980 1.5058 3.0553 4.7737 2.4238 2.3211 3.0480 1.4946 2.2170 4.3384 2.7647 2.4753 1.2362 1.4651 1.5206 2.9496 4.4242 1.0433 1.1268 1.0445 1.6386 1.0895 1.0457 2.1714 7.2224 8.2093 7.7783 8.0669 10.7500 1.0379 1.0379 1.0366 1.0983 1.0980 1.0976 1.0999 1.0975 1.0982 1.0918 1.0905 1.0952 0.0053 0.0047 0.0143 0.0139 0.0084 0.0240 0.0537 0.0942 0.0816 0.0823 0.0944 0.2880 0.2523 0.2745 0.3416 0.6171 0.5262 0.4833 0.8059 0.8454 0.6874 0.9651 1.4336 0.9048 0.8791 1.2955 1.9538 1.7156 2.6831 2.0831 1.9035 2.5251 0.5892 0.6837 1.2762 2.8629 1.1731 0.7671 0.9559 0.8717 0.9623 0.9715 1.9806 3.3938 1.8055 1.8595 2.5514 1.3273 1.9930 4.1828 2.9197 2.8096 1.4238 1.7063 1.7919 3.4939 5.3117 1.3079 1.4230 1.3298 2.0863 1.3944 1.3459 2.8309 10.6682 12.4477 12.0876 12.6696 18.0161 5.4543 5.4579 5.4614 6.0703 6.0765 6.0994 6.1992 6.2380 6.2435 6.2939 6.3075 6.5548 0.0849 0.0649 1.7738 4.0414 1.8377 4.3577 3.0978 0.6915 0.6418 0.5692 0.5596 0.1312 0.4315 1.3734 0.4476 5.4551 2.7239 0.0122 1.4494 8.1049 2.5246 8.6793 9.3070 3.2873 0.9285 0.1823 19.0520 2.7026 28.6651 10.6264 15.4000 2.8533 16.7667 47.3360 15.3498 56.1360 29.9855 0.3319 6.6906 6.8307 5.5567 1.7204 14.4411 80.0321 28.7671 7.3642 35.0671 1.2461 27.5643 26.3869 4.0667 38.2387 12.8785 30.1401 34.8346 2.0498 13.8933 28.3044 7.0150 0.2950 3.3101 7.0836 15.9667 42.8623 45.6096 58.6428 69.5075 52.5837 529.4308 23.9931 33.7192 21.5224 12.3937 17.5626 11.3590 21.4167 6.9657 6.4457 4.7899 16.4627 3.2027 8 8 8 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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