Gaussian 09 GINC-KIMIK2026 CBGUSER 000171233 EM64L-G09RevD.01 24-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 156.09449999999998 0 1 AuxInfo=1/0/N:9,10,12,5,6,11,7,8,4,2,1,3/CRV:2.3,3.3,6.3,8.3/rA:26OOOCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s7;s8;s3s8;s3s10;s4;s5;s5;s6;s6;s7;s9;s9;s9;s1;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19075.inp" -scrdir="/scratch/" chk=000171233.chk nprocshared=4 mem=7500MB #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 000171233 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 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 4 22 7 25 11 12 5 6 13 7 14 15 8 16 17 9 18 10 11 19 20 21 12 23 24 26 1.4288 0.9722 1.4249 0.9726 1.3587 1.359 1.5382 1.5371 1.0955 1.5351 1.0972 1.0974 1.4991 1.0979 1.0978 1.5235 1.0948 1.3996 1.3601 1.0942 1.0956 1.0953 1.3756 1.0805 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 11 1 1 1 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 2 2 2 5 5 9 6 6 10 7 7 7 19 19 20 8 8 12 3 3 8 3 3 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 22 25 12 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 10 11 11 19 20 21 20 21 21 12 23 23 8 24 24 10 26 26 107.6945 107.9704 106.627 108.267 108.0814 107.6963 112.6935 109.1347 110.8083 113.1061 109.4053 108.3422 108.6743 109.3967 107.7826 114.0643 109.5787 109.4278 109.3548 107.1206 107.0398 109.0618 108.8039 107.7456 111.1061 110.646 109.3958 126.1206 126.0098 107.8696 111.2761 111.1634 110.2957 108.7073 108.6119 106.6382 105.2642 128.681 126.0545 109.6776 115.6363 134.6861 110.5616 115.6396 133.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 25 25 25 12 12 11 11 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 2 2 2 5 5 5 18 18 18 6 6 11 11 6 6 10 10 8 8 23 23 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 7 7 7 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 6 13 5 9 18 8 24 10 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 9 18 2 9 18 2 9 18 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 12 23 12 23 3 24 3 24 3 26 3 26 175.4877 -62.1583 57.6059 -60.003 61.3375 179.8473 -0.0061 179.9709 0.0087 179.9349 -61.7032 59.5873 176.8402 178.8052 -59.9043 57.3486 55.2554 176.5459 -66.2012 77.167 -45.7939 -162.8742 -163.2339 73.8052 -43.2751 -40.6178 -163.5787 79.341 -58.7088 -178.6377 59.6374 179.5889 59.66 -62.0648 62.1517 -57.7772 -179.502 55.9807 -123.9955 179.0633 -0.9128 -65.2663 114.7575 178.7619 -59.9165 58.1524 -61.156 60.1656 178.2345 61.2954 -177.383 -59.3141 -179.9759 0.221 0.0038 -179.7993 179.9812 0.0103 0.0014 -179.9695 -0.0077 -179.9155 179.8021 -0.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4666 LenP2D= 15978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.86D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00263 0.00293 0.00368 0.00384 0.00459 0.01333 0.01651 0.02198 0.02301 0.02380 0.03585 0.03854 0.04090 0.04143 0.04288 0.04377 0.04758 0.04826 0.04964 0.05501 0.05566 0.05639 0.07460 0.07650 0.08217 0.09095 0.11830 0.12552 0.15272 0.15826 0.15986 0.15999 0.16004 0.16020 0.16120 0.16167 0.16488 0.17267 0.19219 0.19937 0.21708 0.22086 0.23474 0.24166 0.25644 0.28739 0.29003 0.29506 0.30189 0.32567 0.33893 0.33938 0.34009 0.34064 0.34176 0.34213 0.34262 0.34322 0.34438 0.35853 0.35966 0.36047 0.38882 0.40763 0.44324 0.44940 0.46594 0.52631 0.52845 0.53126 0.53747 RFO step: Lambda=-3.74248964D-08. 1 2 0.00042845 0.00000013 0.00000011 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.78979 1.87567 2.80747 1.87551 2.66359 2.65818 2.89889 2.93831 2.10034 2.91812 2.09273 2.09738 2.85266 2.09092 2.09242 2.90438 2.08397 2.75339 2.62236 2.08885 2.09540 2.08606 2.61200 2.05802 2.05291 2.05237 1.89039 1.88293 1.85394 1.83753 1.93033 1.91640 1.96777 1.90380 1.90676 1.95416 1.88569 1.91891 1.91369 1.90986 1.87993 1.95937 1.88824 1.89333 1.92392 1.92041 1.87627 1.92302 1.93502 1.80176 1.97047 1.89636 1.92955 2.21536 2.21717 1.84970 1.93601 1.93976 1.92513 1.87950 1.89074 1.89104 1.87442 2.20622 2.20253 1.92824 2.01790 2.33652 1.91845 2.01696 2.34778 3.13140 -1.02134 1.08425 -1.24830 0.94589 3.01239 -0.00583 -3.11744 0.00080 -3.14085 -1.24249 0.86658 2.91378 2.93466 -1.23945 0.80775 0.81319 2.92227 -1.31371 1.04734 -1.07952 -3.10990 3.09941 0.97255 -1.05783 -1.06399 3.09234 1.06196 -1.14641 2.96282 0.81579 3.04401 0.87006 -1.27697 0.98568 -1.18827 2.94788 1.39395 -1.69387 -2.78284 0.41252 -0.71647 2.47889 3.01203 -1.18068 0.91708 -1.10376 0.98671 3.08447 1.02470 3.11518 -1.07025 -3.10454 0.04398 -0.00759 3.14093 3.10516 -0.07393 0.00827 3.11236 0.00420 -3.13732 3.13889 -0.00264 -0.00005 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00006 -0.00003 -0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00006 0.00012 0.00002 0.00000 0.00001 -0.00009 -0.00004 -0.00009 0.00008 0.00004 0.00001 -0.00001 0.00002 0.00018 -0.00011 -0.00001 -0.00007 -0.00003 -0.00004 0.00001 0.00000 0.00006 0.00003 -0.00007 -0.00008 0.00008 0.00001 0.00000 0.00008 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00006 0.00039 0.00043 0.00041 -0.00028 -0.00022 -0.00030 -0.00028 -0.00034 0.00027 0.00009 -0.00017 -0.00019 -0.00021 -0.00028 -0.00031 -0.00032 -0.00018 -0.00020 -0.00022 0.00001 -0.00012 -0.00013 0.00002 -0.00011 -0.00012 -0.00003 -0.00016 -0.00017 0.00007 0.00004 0.00007 0.00017 0.00014 0.00017 0.00014 0.00012 0.00015 -0.00036 -0.00037 -0.00011 -0.00013 -0.00019 -0.00021 -0.00031 -0.00027 -0.00027 -0.00031 -0.00027 -0.00026 -0.00028 -0.00024 -0.00024 -0.00002 0.00002 0.00000 0.00003 0.00019 0.00027 0.00018 0.00026 -0.00017 0.00006 -0.00020 0.00002 -0.00010 0.00001 0.00004 0.00004 -0.00007 -0.00004 -0.00001 -0.00006 0.00001 -0.00007 0.00002 0.00002 0.00005 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00006 0.00001 -0.00010 -0.00003 0.00002 0.00003 -0.00004 -0.00005 0.00016 -0.00004 -0.00001 -0.00002 0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00004 -0.00013 0.00019 -0.00004 0.00001 -0.00007 -0.00004 0.00004 0.00001 0.00006 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00063 -0.00061 -0.00057 0.00029 0.00028 0.00029 -0.00009 -0.00038 0.00015 -0.00004 0.00044 0.00045 0.00044 0.00043 0.00043 0.00043 0.00042 0.00043 0.00042 -0.00070 -0.00059 -0.00063 -0.00064 -0.00054 -0.00057 -0.00070 -0.00059 -0.00063 0.00022 0.00024 0.00020 0.00019 0.00020 0.00016 0.00016 0.00017 0.00013 0.00030 -0.00013 0.00019 -0.00024 0.00013 -0.00029 0.00006 0.00007 0.00007 0.00008 0.00009 0.00009 0.00011 0.00012 0.00011 -0.00027 -0.00035 0.00009 0.00001 0.00035 0.00072 0.00000 0.00036 -0.00015 0.00008 -0.00007 0.00016 -0.00013 -0.00001 0.00010 0.00001 -0.00011 -0.00005 0.00002 -0.00011 0.00001 -0.00008 0.00002 -0.00001 0.00009 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00007 0.00002 -0.00001 0.00011 0.00000 0.00000 -0.00006 -0.00005 0.00002 -0.00007 -0.00002 0.00001 0.00003 0.00003 -0.00002 0.00014 0.00005 -0.00004 -0.00008 -0.00005 0.00000 -0.00002 -0.00004 0.00005 0.00004 -0.00004 -0.00021 0.00026 -0.00003 0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00023 -0.00018 -0.00017 0.00001 0.00006 -0.00001 -0.00037 -0.00073 0.00043 0.00006 0.00028 0.00026 0.00024 0.00014 0.00013 0.00011 0.00025 0.00023 0.00021 -0.00069 -0.00071 -0.00076 -0.00062 -0.00065 -0.00070 -0.00073 -0.00076 -0.00080 0.00029 0.00027 0.00027 0.00036 0.00034 0.00033 0.00030 0.00028 0.00027 -0.00006 -0.00050 0.00008 -0.00037 -0.00006 -0.00050 -0.00025 -0.00020 -0.00020 -0.00023 -0.00017 -0.00017 -0.00017 -0.00012 -0.00012 -0.00029 -0.00034 0.00009 0.00004 0.00054 0.00098 0.00018 0.00062 -0.00032 0.00014 -0.00028 0.00019 2.78967 1.87566 2.80757 1.87552 2.66348 2.65813 2.89891 2.93821 2.10036 2.91804 2.09275 2.09737 2.85275 2.09093 2.09241 2.90439 2.08397 2.75337 2.62240 2.08886 2.09538 2.08608 2.61202 2.05802 2.05291 2.05237 1.89043 1.88286 1.85397 1.83752 1.93044 1.91641 1.96777 1.90374 1.90671 1.95419 1.88562 1.91889 1.91370 1.90989 1.87996 1.95935 1.88838 1.89338 1.92388 1.92033 1.87622 1.92302 1.93500 1.80172 1.97051 1.89640 1.92951 2.21514 2.21744 1.84966 1.93603 1.93977 1.92508 1.87953 1.89072 1.89106 1.87442 2.20617 2.20257 1.92826 2.01790 2.33651 1.91843 2.01694 2.34781 3.13117 -1.02152 1.08408 -1.24829 0.94595 3.01238 -0.00620 -3.11816 0.00122 -3.14079 -1.24222 0.86684 2.91402 2.93481 -1.23932 0.80786 0.81344 2.92249 -1.31350 1.04666 -1.08023 -3.11066 3.09879 0.97190 -1.05853 -1.06471 3.09158 1.06116 -1.14612 2.96310 0.81606 3.04437 0.87040 -1.27664 0.98598 -1.18799 2.94816 1.39390 -1.69437 -2.78276 0.41215 -0.71653 2.47839 3.01178 -1.18088 0.91688 -1.10399 0.98654 3.08429 1.02453 3.11506 -1.07037 -3.10483 0.04364 -0.00750 3.14097 3.10570 -0.07295 0.00845 3.11298 0.00388 -3.13718 3.13861 -0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.002521 0.000428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.513703e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 4 22 7 25 11 12 5 6 13 7 14 15 8 16 17 9 18 10 11 19 20 21 12 23 24 26 1.4763 0.9926 1.4856 0.9925 1.4095 1.4066 1.534 1.5549 1.1115 1.5442 1.1074 1.1099 1.5096 1.1065 1.1073 1.5369 1.1028 1.457 1.3877 1.1054 1.1088 1.1039 1.3822 1.0891 1.0864 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 11 1 1 1 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 2 2 2 5 5 9 6 6 10 7 7 7 19 19 20 8 8 12 3 3 8 3 3 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 22 25 12 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 10 11 11 19 20 21 20 21 21 12 23 23 8 24 24 10 26 26 108.3111 107.8842 106.2231 105.2827 110.5998 109.8018 112.7448 109.0797 109.2492 111.9654 108.0422 109.9456 109.6464 109.427 107.7121 112.2635 108.1883 108.4797 110.2326 110.0315 107.5022 110.1809 110.8684 103.2332 112.8994 108.6537 110.5549 126.9306 127.0346 105.9798 110.9254 111.1402 110.3017 107.6874 108.3316 108.3483 107.3961 126.407 126.1957 110.4799 115.6174 133.8725 109.919 115.5631 134.5179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 22 25 25 25 12 12 11 11 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 2 2 2 5 5 5 18 18 18 6 6 11 11 6 6 10 10 8 8 23 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 4 4 4 7 7 7 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 6 13 5 9 18 8 24 10 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 9 18 2 9 18 2 9 18 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 12 23 12 23 3 24 3 24 3 26 3 179.4163 -58.5186 62.1229 -71.5221 54.1955 172.5974 -0.3339 -178.616 0.0456 -179.9576 -71.1896 49.6513 166.9476 168.1437 -71.0154 46.2809 46.5926 167.4335 -75.2702 60.0084 -61.8519 -178.184 177.5831 55.7228 -60.6093 -60.9619 177.1778 60.8457 -65.6843 169.7573 46.7415 174.409 49.8507 -73.1652 56.4754 -68.083 168.9011 79.8676 -97.0518 -159.4449 23.6357 -41.0506 142.03 172.5769 -67.6478 52.5449 -63.2411 56.5342 176.7269 58.7111 178.4864 -61.3209 -177.877 2.5197 -0.4346 179.962 177.9128 -4.2362 0.4739 178.325 0.2406 -179.7554 179.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:9,10,12,5,6,11,7,8,4,2,1,3/CRV:2.3,3.3,6.3,8.3/rA:26OOOCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s7;s8;s3s8;s3s10;s4;s5;s5;s6;s6;s7;s9;s9;s9;s1;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491872 0.000000 4.802914 7.169881 0.000000 1.428752 2.935549 4.636723 0.000000 2.405189 2.411575 6.070415 1.538155 0.000000 2.401510 4.347447 3.673474 1.537106 2.559868 0.000000 2.952653 1.424904 7.173766 2.564330 1.535119 3.934601 0.000000 3.100005 5.213613 2.222694 2.547392 3.889047 1.499105 5.092666 0.000000 4.349587 2.398121 8.530946 3.906942 2.522326 5.081593 1.523532 6.375259 0.000000 3.867733 5.275182 2.247677 3.190707 4.528892 2.584572 5.525110 1.399633 6.847471 0.000000 3.829959 6.446876 1.358710 3.669532 5.020336 2.548432 6.228862 1.360065 7.521178 2.230917 0.000000 4.802911 6.545064 1.358977 4.395408 5.812692 3.666042 6.797730 2.205643 8.163367 1.375555 2.179358 0.000000 2.047669 2.563600 4.610706 1.095482 2.161173 2.181546 2.765414 2.689506 4.175431 2.813465 3.920674 4.067836 0.000000 2.648612 3.350325 6.394072 2.165905 1.097177 2.799773 2.153828 4.255648 2.745445 5.151484 5.200746 6.352966 3.065265 0.000000 3.344143 2.678765 6.271042 2.152366 1.097428 2.763205 2.163314 4.055486 2.741599 4.547614 5.282490 5.892403 2.513042 1.773022 0.000000 2.543763 5.007680 3.979184 2.167724 2.916693 1.097877 4.314696 2.131564 5.347561 3.452326 2.663406 4.312700 3.068210 2.730527 3.277119 0.000000 3.332586 4.504761 4.202348 2.165704 2.678553 1.097760 4.143065 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4.728114 3.286183 3.225539 4.381727 2.981360 5.213346 2.239808 6.482287 1.080488 3.283603 2.192967 2.552605 5.181328 4.258347 4.010093 3.081971 5.654470 7.081622 6.419058 7.176062 3.808300 0.000000 4.141685 7.090065 2.069621 4.198733 5.436812 3.033880 6.682771 2.254632 7.913832 3.302947 1.080320 3.175984 4.659187 5.405521 5.783089 2.732804 3.699474 6.681243 7.935657 8.184956 8.798212 3.650311 4.340371 0.000000 4.076201 0.972580 7.284126 3.204092 2.564258 4.410213 1.957395 5.281441 2.562578 5.244975 6.591671 6.568466 2.769342 3.554958 2.408585 5.161439 4.333688 2.847921 3.569044 2.413618 2.918727 4.675878 4.579226 7.293428 0.000000 5.738839 7.257525 2.069808 5.350379 6.758789 4.716679 7.653905 3.277969 9.030496 2.261828 3.175854 1.080214 4.890785 7.363558 6.800253 5.392109 5.044483 7.866258 9.528324 9.081383 9.720011 5.040481 2.760722 4.092711 7.254308 0.000000 2.6393796 0.3667878 0.3509689 -9.94376 -9.93937 -9.90970 -9.90376 -9.89928 -9.89151 -9.87920 -1.05208 -0.94248 -0.93610 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22.35733 22.46856 22.50269 22.57565 22.61737 22.64131 22.67642 22.68151 22.75168 41.46781 41.50525 41.53243 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 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 -18.83385 -18.74854 -18.74805 -9.95141 -9.94428 -9.94376 -9.93937 -9.90970 -9.90376 -9.89928 -9.89151 -9.87920 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-0.07537 -0.00577 -0.06733 0.05495 0.02804 0.03004 0.01825 0.00597 0.00979 -0.04169 -0.00020 -0.00456 0.01974 -0.05542 -0.05282 0.00735 -0.07353 0.01247 0.06218 -0.00018 0.00327 0.03518 -0.00350 -0.00486 -0.10017 0.11800 -0.08080 -0.04212 0.09489 0.16597 0.11385 0.08643 0.20955 0.14060 -0.11130 -0.16909 -0.15634 -0.07182 0.76898 -0.78497 -0.35982 -0.07919 0.22481 0.31199 0.19902 -0.16344 -0.76914 -0.22148 -0.17070 0.23098 -0.04063 0.02290 0.02315 0.00034 -0.00255 0.00265 -0.00039 0.00089 -0.00116 -0.01319 0.01390 0.00031 0.00038 0.00137 0.00000 -0.00004 0.00033 0.00115 0.00064 0.00036 -0.00013 0.00119 0.00067 0.00013 0.00019 -0.01073 -0.00095 -0.00173 0.01187 -0.00676 0.00032 0.01048 -0.01310 -0.00027 -0.01373 0.00805 -0.04202 0.00594 -0.00547 0.00288 0.01328 -0.00856 -0.13625 0.03574 -0.00568 0.04083 0.07439 0.02166 0.00405 0.00859 -0.10264 -0.01577 0.04471 0.00895 0.00018 0.00827 0.00571 0.00413 -0.00792 -0.00279 0.02950 0.02272 -0.01281 -0.19396 -0.01847 -0.31545 -0.42027 0.09916 0.00577 0.02214 -0.11672 0.39571 -0.02497 -0.62749 -0.06066 0.15440 -0.07563 0.02162 -0.20760 0.05097 -0.06014 0.41230 1.13255 -0.36840 -0.43729 0.46588 -0.38648 -0.22681 -0.69351 0.56497 -0.02925 -1.46094 -0.18267 1.70515 -0.43410 -1.20579 -1.14916 0.26036 -0.84712 0.08391 -0.47139 0.33983 0.63801 0.27622 0.55241 -0.23347 -0.43605 -1.53590 -0.23786 0.26482 1.43427 -1.27262 -0.64962 1.48571 -0.13984 1.05901 0.46969 0.42549 -0.49582 -0.51430 -0.23364 0.40711 0.30615 -0.72527 0.37958 -0.26791 0.13421 0.02688 -0.49986 -0.27372 -1.39051 -0.70209 -0.04761 0.32196 0.64340 0.27541 -2.21502 2.52627 1.12822 0.17632 -0.27480 -0.94072 -0.58146 0.16043 2.09808 0.74606 0.80566 -1.20614 0.21417 -0.07041 -0.03204 -0.01546 -0.01209 -0.01207 -0.00966 0.01180 -0.00298 0.05149 -0.09457 -0.00294 0.00577 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13227 0.85953 0.94052 0.90869 1.14130 1.27291 1.05491 0.36057 0.48346 0.28898 1.13228 0.85955 0.94276 0.89931 1.35201 1.01511 1.10206 0.53804 0.26426 0.31781 1.13230 0.85937 0.95914 0.84586 1.22068 1.03477 1.20895 0.32557 0.13567 0.43451 1.17440 0.81405 0.74432 0.53300 0.89995 0.91519 0.74729 0.05774 0.10848 0.01031 1.17427 0.81412 0.72825 0.61909 0.86752 0.92485 0.88989 0.04647 0.27608 0.15200 1.17421 0.81410 0.72344 0.66373 0.86582 0.92317 0.91456 0.07866 0.22652 0.20554 1.17439 0.81412 0.74342 0.51444 0.88849 0.71985 0.95869 0.01357 0.01175 0.22075 1.17428 0.81401 0.75399 0.34025 0.92033 0.90539 0.82207 -0.12491 -0.22645 0.22014 1.17422 0.81427 0.72883 0.67263 0.89413 0.92685 0.90866 0.16531 0.24470 0.19332 1.17426 0.81412 0.74728 0.51594 0.90893 0.93669 0.82940 0.10402 0.14954 0.24732 1.17432 0.81412 0.76148 0.51905 0.81000 0.91470 0.87789 0.09477 0.18277 0.22814 1.17438 0.81417 0.77172 0.44565 0.93747 0.78009 0.85942 0.12013 0.06845 0.22312 0.52293 0.25614 0.51470 0.26474 0.51709 0.28945 0.51330 0.24829 0.51449 0.27773 0.51915 0.21317 0.51370 0.26951 0.51530 0.29112 0.51247 0.24309 0.49633 0.15265 0.51428 0.21341 0.51560 0.20471 0.50075 0.17828 0.51508 0.22156 -0.2048 -0.1659 2.5451 2.5587 -75.7236 -69.1451 -73.8049 3.6319 7.9814 -2.6508 -2.8324 3.7461 -0.9137 3.6319 7.9814 -2.6508 -6.1883 -2.6719 -9.5837 -31.3203 -1.1296 11.2376 -8.9711 -1.9473 7.5521 -9.8122 -3537.8900 -372.4077 -234.0566 92.6007 3.2386 -3.0091 -12.7175 -9.9603 -4.5258 -593.2579 -639.0002 -117.3201 -30.8262 23.7376 -10.9160 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 0 156.09449999999998 AuxInfo=1/0/N:9,10,12,5,6,11,7,8,4,2,1,3/CRV:2.3,3.3,6.3,8.3/rA:26OOOCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s7;s8;s3s8;s3s10;s4;s5;s5;s6;s6;s7;s9;s9;s9;s1;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.780084 0.000000 4.464716 7.317762 0.000000 1.476296 3.042102 4.587440 0.000000 2.393018 2.484875 6.040583 1.534026 0.000000 2.492468 4.359922 3.763018 1.554888 2.572024 0.000000 3.002921 1.485650 7.081827 2.551453 1.544202 3.935230 0.000000 2.988946 5.344342 2.298071 2.544604 3.911570 1.509563 5.090585 0.000000 4.283389 2.489191 8.472655 3.920412 2.567824 5.139124 1.536933 6.432814 0.000000 3.975816 5.697331 2.283412 3.418015 4.829424 2.654210 5.805034 1.457032 7.241475 0.000000 3.404360 6.443935 1.409513 3.507169 4.853897 2.593816 6.013940 1.387695 7.316041 2.271981 0.000000 4.719149 6.892838 1.406648 4.511925 5.994565 3.753699 6.941076 2.288598 8.400509 1.382212 2.252382 0.000000 2.127558 2.602574 4.722358 1.111454 2.168695 2.189176 2.685552 2.801047 4.184402 3.185861 3.908594 4.340886 0.000000 2.516042 3.439104 6.245367 2.152195 1.107427 2.885133 2.181942 4.234951 2.740651 5.380689 4.938657 6.434399 3.064352 0.000000 3.362945 2.704206 6.426308 2.178688 1.109884 2.719562 2.180939 4.162896 2.881129 4.970814 5.261249 6.246772 2.610462 1.790563 0.000000 2.738416 4.975180 4.112024 2.171631 2.765534 1.106467 4.253004 2.158315 5.238191 3.515503 2.764034 4.420257 3.089867 2.639913 2.938892 0.000000 3.434449 4.353038 4.405721 2.176035 2.809060 1.107261 4.158920 2.156361 5.264815 2.872734 3.398515 4.132393 2.508681 3.290958 2.506061 1.785274 0.000000 2.584266 2.042887 6.882923 2.680081 2.165654 4.199695 1.102789 5.135059 2.183687 5.849400 5.881303 6.836371 2.793012 2.588015 3.077141 4.517262 4.660583 0.000000 4.303614 3.448450 8.593832 4.207148 2.860245 5.340284 2.190326 6.640703 1.105372 7.618456 7.360226 8.700021 4.702823 2.586827 3.324207 5.225245 5.605419 2.530257 0.000000 4.932014 2.825975 8.844107 4.283863 2.812569 5.279502 2.195661 6.676088 1.108836 7.459269 7.662212 8.702540 4.543282 3.022301 2.684761 5.354345 5.188435 3.109985 1.787776 0.000000 4.982199 2.692455 9.237606 4.724607 3.520029 6.056620 2.181302 7.266197 1.103897 7.966728 8.152369 9.105521 4.810205 3.780045 3.851571 6.243231 6.186342 2.536714 1.791086 1.794087 0.000000 0.992563 4.439952 3.662668 2.021229 3.267000 2.650861 3.877471 2.598635 5.229168 3.446788 2.784818 3.969997 2.397031 3.449784 4.137367 3.016561 3.659716 3.396923 5.284414 5.873559 5.875199 0.000000 4.436583 5.362464 3.334509 3.609126 4.881648 3.028815 5.729705 2.278719 7.156564 1.089057 3.326260 2.207817 3.106292 5.608665 4.865035 4.030948 2.907970 5.890495 7.678576 7.287740 7.819297 4.045883 0.000000 3.548586 6.938975 2.119193 3.924326 5.100820 3.079688 6.291324 2.279357 7.472451 3.350920 1.086355 3.254528 4.541947 4.947769 5.590880 2.860103 3.982564 6.101682 7.354331 7.857389 8.343463 3.017161 4.388926 0.000000 4.477720 0.992476 7.788382 3.502403 2.742659 4.593577 2.024294 5.690165 2.614064 6.011721 6.888372 7.293314 3.108912 3.697336 2.552839 5.184685 4.353884 2.868601 3.660283 2.540278 2.868255 5.161241 5.569156 7.411181 0.000000 5.682457 7.687796 2.115806 5.502175 6.992672 4.810362 7.856126 3.367359 9.343615 2.279275 3.254575 1.086067 5.210752 7.481307 7.229085 5.501850 5.112868 7.718846 9.687680 9.654410 9.996429 4.882512 2.788783 4.178871 8.090426 0.000000 2.5646935 0.3590132 0.3435674 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4655 LenP2D= 15876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.66D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -575.975654526229 -576.031408446051 -0.055753919821 -576.213826930480 -0.182418484429 -576.226489589095 -0.012662658616 -576.239916451935 -0.013426862839 -576.241524062988 -0.001607611054 -576.241557700921 -0.000033637932 -576.241560945511 -0.000003244591 -576.241600174255 -0.000039228744 -576.241600149304 0.000000024951 -576.241600311965 -0.000000162661 -576.241600345077 -0.000000033111 -576.241600347933 -0.000000002857 -576.241600348084 -0.000000000151 -576.241600348129 -0.000000000045 -576.241600348125 0.000000000004 -576.241600348 16 5.744365034701e+02 -2.762323861199e+03 9.039926738365e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 983040000 MDV= 922162060 LenX= 922162060 LenY= 922139715 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.05912881e-02 -6.52856502e-02 1.00133191e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017605716 0.015659900 -0.020057835 -0.005277384 -0.026375816 -0.025422517 -0.037170710 0.004572230 -0.011238776 0.002692785 0.001486419 0.015661980 -0.006730958 0.005474480 -0.010098128 -0.003040543 -0.002778234 0.011751381 0.002929993 0.018862153 0.012607489 0.041343259 0.028432963 0.006285767 0.006506931 0.004015376 -0.002157645 -0.009759741 -0.031271055 -0.000836383 0.001404710 0.034381110 -0.003357089 -0.007861729 -0.037627016 0.000700686 -0.000188740 -0.011545882 0.004817435 -0.001549385 0.007013806 0.001380138 0.000690554 -0.002953508 0.007512666 0.003766108 0.004696509 -0.001005367 0.003666703 -0.000450723 0.007812343 -0.004384126 -0.002033903 -0.005477935 0.002693403 0.006893117 0.001809301 -0.001444032 -0.001513110 0.008650631 0.004154706 -0.001392728 -0.004348554 -0.013321643 -0.001528108 -0.010588673 0.003228822 -0.003355400 0.001298650 0.001814198 0.004362277 0.000301911 0.000374790 -0.009087800 0.014345206 -0.002143689 -0.003937057 -0.000346681 0.041343259 0.012708235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.258798055248 -576.258859698063 -0.000061642816 -576.258859615803 0.000000082261 -576.258897870790 -0.000038254987 -576.258897515574 0.000000355216 -576.258898036509 -0.000000520935 -576.258898046852 -0.000000010343 -576.258898059607 -0.000000012755 -576.258898059658 -0.000000000051 -576.258898059670 -0.000000000012 -576.258898059691 -0.000000000021 -576.258898060 11 5.735110654911e+02 -2.740691431498e+03 8.938491495218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 983040000 MDV= 922162060 LenX= 922162060 LenY= 922139715 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= 11026 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 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 -18.831455 -18.751346 -18.751208 -9.957058 -9.952540 -9.947880 -9.943357 -9.922003 -9.912281 -9.909052 -9.894925 -9.886728 -1.018029 -0.921085 -0.915333 -0.750558 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1.115716 1.128717 1.157112 1.185026 1.195306 1.224317 1.266850 1.350152 1.364581 1.441105 1.626371 1.668830 1.726833 22.352257 22.452745 22.499894 22.563968 22.606205 22.632492 22.663875 22.674832 22.714030 41.465282 41.486155 41.531718 29.116504 29.118508 29.118975 15.956825 15.955775 15.960294 15.960773 15.955324 15.954842 15.956116 15.955781 15.956278 2.499357 2.473179 2.545834 1.710293 1.607961 1.700114 1.625145 1.498988 1.630774 1.546240 1.511652 1.384419 1.343656 1.340613 1.547761 1.214300 1.357581 1.415481 1.508108 1.274182 1.419459 1.259717 1.562200 1.169021 1.689622 1.648492 1.330225 1.686468 1.978232 1.952310 1.656985 1.928645 2.105755 1.666770 1.804875 1.502250 1.396876 1.510421 1.840486 1.406176 1.500197 1.267207 1.357286 1.533993 1.409445 1.450742 1.253191 1.185702 1.406576 1.306009 1.307880 1.178761 1.327719 1.412103 1.330354 1.345987 1.394244 1.419042 1.271097 1.717303 1.498223 1.482961 1.334311 1.557373 1.492358 1.621507 1.957196 1.671662 1.484365 1.792766 1.658473 1.717142 1.948415 1.998985 2.427000 1.842822 2.054187 2.526788 2.493819 2.043860 1.956739 2.070863 2.225154 2.026227 1.985449 1.798217 2.133973 3.111531 2.383971 2.269110 2.255855 2.450531 2.477860 2.615137 2.798139 2.755776 2.669983 2.857780 2.875693 3.078666 2.944510 2.985566 2.936344 3.024351 2.752938 2.833787 2.851148 2.747062 2.678341 2.791528 2.631722 2.713613 2.695855 2.893640 2.650575 2.695150 2.759047 2.812131 2.828284 2.857280 2.862221 4.882628 5.162821 4.880921 57.404087 57.403042 57.411643 57.412862 57.405430 57.388474 57.383735 57.383739 57.383332 105.849040 105.851766 105.848344 5.735110654911D+02 PT1492.800S 2017-09-24T22:01:38.000+02:00 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.443151 -0.423183 -0.156813 -0.004734 -0.492540 -0.589745 -0.059470 0.400906 -0.722937 -0.427495 -0.377235 -0.194589 0.220932 0.220563 0.193459 0.238411 0.207775 0.267679 0.216791 0.193577 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83146 -18.75135 -18.75121 -9.95706 -9.95254 -9.94788 -9.94336 -9.92200 -9.91228 -9.90905 -9.89493 -9.88673 -1.01803 -0.92109 -0.91533 -0.75056 -0.71463 -0.68911 -0.66907 -0.62660 -0.55466 -0.53438 -0.52481 -0.51795 -0.46815 -0.46008 -0.42132 -0.40902 -0.40445 -0.40168 -0.38607 -0.38119 -0.37356 -0.35591 -0.34587 -0.33916 -0.32608 -0.31622 -0.30664 -0.30382 -0.27366 -0.26551 -0.24709 -0.21700 -0.21217 -0.20893 -0.03861 0.01401 0.04669 0.05366 0.07304 0.08963 0.09486 0.10792 0.11478 0.11881 0.12345 0.12852 0.13021 0.13582 0.14360 0.15767 0.16862 0.17430 0.17730 0.18580 0.19928 0.21409 0.21954 0.23182 0.23728 0.25395 0.27138 0.27830 0.28058 0.28792 0.29663 0.31523 0.32295 0.33669 0.33961 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13236 0.85946 0.94378 0.92484 1.12419 1.24177 1.06851 0.35947 0.48207 0.32900 1.13239 0.85946 0.94820 0.91347 1.32636 1.01465 1.08636 0.52779 0.32008 0.31111 1.13242 0.85928 0.96196 0.87787 1.16699 1.03696 1.21016 0.33097 0.19636 0.42951 1.17448 0.81406 0.74318 0.55357 0.88819 0.89790 0.74305 0.04803 0.12614 0.02449 1.17429 0.81413 0.72847 0.61822 0.86386 0.91717 0.88885 0.04100 0.23727 0.15947 1.17425 0.81414 0.72189 0.68422 0.85538 0.93357 0.89548 0.07630 0.24739 0.16604 1.17448 0.81410 0.74348 0.54055 0.88727 0.68529 0.95649 0.03281 0.01171 0.22182 1.17437 0.81407 0.75172 0.39115 0.89376 0.88063 0.82493 -0.08976 -0.17797 0.15738 1.17425 0.81432 0.72597 0.68853 0.88245 0.91904 0.91072 0.16132 0.23969 0.20595 1.17435 0.81417 0.74997 0.52749 0.87659 0.92109 0.83671 0.09078 0.18060 0.22904 1.17443 0.81414 0.76220 0.53923 0.76232 0.93364 0.85747 0.10605 0.18757 0.21630 1.17447 0.81421 0.77357 0.45694 0.94669 0.73954 0.85492 0.14522 0.05459 0.20255 0.51363 0.26472 0.50869 0.27665 0.51177 0.29342 0.50991 0.27200 0.51026 0.27665 0.51572 0.22590 0.50859 0.26825 0.50984 0.29406 0.50852 0.24995 0.48509 0.16459 0.51060 0.22529 0.51161 0.20575 0.49172 0.18895 0.51062 0.22763 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.465446 -0.439870 -0.202488 -0.013099 -0.442738 -0.568664 -0.067994 0.379732 -0.722231 -0.400782 -0.353343 -0.162672 0.221653 0.214657 0.194807 0.218094 0.213081 0.258382 0.223165 0.196095 0.241524 0.350322 0.264104 0.282634 0.319329 0.261750 0.00000 7.36723220e-02 -5.91171323e-02 1.03571884e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1873 -0.1503 2.6325 2.6435 -72.7828 -71.0140 -72.3668 5.9610 7.3748 -2.3954 -0.7282 1.0405 -0.3123 5.9610 7.3748 -2.3954 1.3492 2.1962 -5.6818 -31.3560 -12.1906 13.4592 -1.5287 -5.3135 6.7966 -11.0756 -3508.4638 -380.3336 -257.7700 116.7610 -17.5712 1.8966 -6.9570 -58.8500 5.5290 -622.0400 -641.2830 -111.6377 -20.8820 7.9045 -15.0848 0 -576.2588981 4.01E-9 2.185E-5 -0.5414346,0.7736117,-0.2321771,4.4318208,5.4830022,-1.7809225 C01 [X(C9H14O3)] 0.0736723 -0.0591171 1.0357188 @ 0.000005436 -0.000030139 0.000039724 -0.000004952 -0.000030063 -0.000013882 0.000016614 0.000011035 0.000062127 -0.000033401 0.000044582 -0.000035825 0.000020874 -0.000012345 -0.000013999 0.000047148 -0.000043885 0.000033887 -0.000018065 0.000040395 0.000017084 0.000023802 0.000021680 -0.000038971 0.000011122 0.000004384 0.000014342 -0.000007052 0.000003366 0.000022200 -0.000084013 -0.000028456 -0.000021805 0.000016964 0.000009029 -0.000045523 0.000005101 -0.000006786 0.000006025 -0.000002744 0.000009875 -0.000005930 -0.000005915 -0.000001977 0.000001292 -0.000003407 0.000008097 0.000003041 -0.000011253 0.000009646 -0.000004115 0.000001502 -0.000006004 0.000000482 0.000000950 0.000004599 -0.000004504 -0.000006739 0.000002624 -0.000002903 -0.000000092 -0.000000344 -0.000004366 -0.000000864 -0.000004708 -0.000004037 0.000008294 -0.000000019 0.000004501 0.000014375 -0.000006906 -0.000029585 0.000005637 0.000004925 0.000016297 0.000000678 -0.000002605 0.000004444 156.09449999999998 AuxInfo=1/0/N:9,10,12,5,6,11,7,8,4,2,1,3/CRV:2.3,3.3,6.3,8.3/rA:26OOOCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s7;s8;s3s8;s3s10;s4;s5;s5;s6;s6;s7;s9;s9;s9;s1;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000171233 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:9,10,12,5,6,11,7,8,4,2,1,3/CRV:2.3,3.3,6.3,8.3/rA:26OOOCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s7;s8;s3s8;s3s10;s4;s5;s5;s6;s6;s7;s9;s9;s9;s1;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1882.inp" -scrdir="/scratch/" chk=000171233-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 000171233 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 16 16 16 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 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 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 (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| 0.000127 0.000041 0.117115 0.033883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.0723252522 148 344 148 46 46 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 26 26 26 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 0 156.09449999999998 AuxInfo=1/0/N:9,10,12,5,6,11,7,8,4,2,1,3/CRV:2.3,3.3,6.3,8.3/rA:26OOOCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s7;s8;s3s8;s3s10;s4;s5;s5;s6;s6;s7;s9;s9;s9;s1;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.780084 0.000000 4.464715 7.317762 0.000000 1.476295 3.042103 4.587439 0.000000 2.393018 2.484875 6.040583 1.534026 0.000000 2.492467 4.359922 3.763018 1.554887 2.572024 0.000000 3.002921 1.485651 7.081827 2.551453 1.544201 3.935229 0.000000 2.988946 5.344342 2.298071 2.544604 3.911570 1.509564 5.090585 0.000000 4.283389 2.489192 8.472655 3.920412 2.567823 5.139123 1.536933 6.432814 0.000000 3.975815 5.697331 2.283412 3.418015 4.829424 2.654210 5.805034 1.457032 7.241475 0.000000 3.404360 6.443935 1.409513 3.507169 4.853897 2.593816 6.013940 1.387695 7.316040 2.271981 0.000000 4.719148 6.892839 1.406648 4.511925 5.994565 3.753699 6.941076 2.288598 8.400509 1.382211 2.252382 0.000000 2.127558 2.602575 4.722358 1.111455 2.168695 2.189176 2.685552 2.801047 4.184402 3.185861 3.908594 4.340886 0.000000 2.516043 3.439104 6.245368 2.152195 1.107428 2.885133 2.181942 4.234951 2.740651 5.380689 4.938656 6.434399 3.064353 0.000000 3.362944 2.704205 6.426308 2.178688 1.109884 2.719561 2.180939 4.162895 2.881129 4.970814 5.261248 6.246771 2.610462 1.790564 0.000000 2.738416 4.975180 4.112024 2.171631 2.765535 1.106468 4.253004 2.158315 5.238191 3.515503 2.764033 4.420256 3.089867 2.639913 2.938892 0.000000 3.434449 4.353038 4.405721 2.176035 2.809060 1.107260 4.158919 2.156361 5.264815 2.872734 3.398515 4.132393 2.508681 3.290959 2.506060 1.785274 0.000000 2.584266 2.042887 6.882923 2.680081 2.165654 4.199694 1.102789 5.135059 2.183687 5.849400 5.881302 6.836371 2.793012 2.588015 3.077141 4.517262 4.660583 0.000000 4.303615 3.448450 8.593832 4.207149 2.860245 5.340284 2.190326 6.640703 1.105372 7.618457 7.360226 8.700021 4.702824 2.586826 3.324207 5.225245 5.605419 2.530257 0.000000 4.932014 2.825975 8.844107 4.283863 2.812568 5.279502 2.195661 6.676087 1.108836 7.459269 7.662212 8.702540 4.543282 3.022300 2.684761 5.354345 5.188435 3.109985 1.787776 0.000000 4.982199 2.692456 9.237606 4.724608 3.520029 6.056620 2.181302 7.266197 1.103898 7.966729 8.152369 9.105521 4.810205 3.780045 3.851572 6.243231 6.186342 2.536714 1.791087 1.794087 0.000000 0.992562 4.439953 3.662668 2.021229 3.267000 2.650861 3.877471 2.598636 5.229168 3.446789 2.784818 3.969997 2.397031 3.449784 4.137367 3.016561 3.659716 3.396922 5.284414 5.873559 5.875199 0.000000 4.436582 5.362463 3.334509 3.609126 4.881648 3.028815 5.729705 2.278719 7.156564 1.089057 3.326260 2.207817 3.106292 5.608665 4.865034 4.030948 2.907970 5.890495 7.678576 7.287740 7.819297 4.045883 0.000000 3.548587 6.938976 2.119193 3.924326 5.100820 3.079688 6.291324 2.279357 7.472450 3.350920 1.086355 3.254528 4.541947 4.947769 5.590880 2.860102 3.982564 6.101681 7.354331 7.857389 8.343463 3.017161 4.388926 0.000000 4.477720 0.992476 7.788382 3.502404 2.742659 4.593576 2.024295 5.690165 2.614064 6.011721 6.888372 7.293314 3.108912 3.697337 2.552839 5.184685 4.353884 2.868601 3.660283 2.540278 2.868255 5.161241 5.569156 7.411181 0.000000 5.682457 7.687796 2.115806 5.502175 6.992672 4.810362 7.856126 3.367359 9.343615 2.279275 3.254576 1.086068 5.210753 7.481307 7.229085 5.501850 5.112867 7.718846 9.687680 9.654410 9.996429 4.882513 2.788784 4.178871 8.090427 0.000000 C9H14O3 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 0 156.09449999999998 AuxInfo=1/0/N:9,10,12,5,6,11,7,8,4,2,1,3/CRV:2.3,3.3,6.3,8.3/rA:26OOOCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s7;s8;s3s8;s3s10;s4;s5;s5;s6;s6;s7;s9;s9;s9;s1;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5646936 0.3590132 0.3435674 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= 5050 NPrTT= 25494 LenC2= 4655 LenP2D= 15876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.66D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.014892004851 -576.058378210143 -0.043486205292 -576.227886375178 -0.169508165035 -576.240903212776 -0.013016837598 -576.256513591037 -0.015610378261 -576.258730942096 -0.002217351059 -576.258785158461 -0.000054216364 -576.258789103894 -0.000003945434 -576.258870589291 -0.000081485396 -576.258870603345 -0.000000014055 -576.258870718698 -0.000000115352 -576.258870759211 -0.000000040513 -576.258870767962 -0.000000008751 -576.258870768305 -0.000000000343 -576.258870768338 -0.000000000033 -576.258870768347 -0.000000000009 -576.258870768 16 5.735111693936e+02 -2.740691691102e+03 8.938493256879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 1.38D+02 5.39D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 5.68D+01 2.27D+00. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 2.64D-01 8.36D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 1.43D-04 1.45D-03. 41 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 1.38D-08 9.30D-06. 3 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 8.11D-13 1.20D-07. 1 vectors produced by pass 6 Test12= 5.79D-15 1.23D-09 XBig12= 3.76D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.113 3.354 99.689 -11.420 1.675 78.992 187.745 -3.204 188.750 -30.580 9.128 134.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT921S 2017-09-24T22:05:45.000+02:00 -18.83145 -18.75135 -18.75122 -9.95705 -9.95253 -9.94788 -9.94336 -9.92199 -9.91226 -9.90905 -9.89493 -9.88673 -1.01802 -0.92109 -0.91534 -0.75055 -0.71463 -0.68910 -0.66907 -0.62660 -0.55466 -0.53437 -0.52481 -0.51795 -0.46814 -0.46009 -0.42132 -0.40901 -0.40444 -0.40168 -0.38607 -0.38119 -0.37356 -0.35591 -0.34587 -0.33916 -0.32607 -0.31622 -0.30664 -0.30382 -0.27366 -0.26551 -0.24707 -0.21701 -0.21217 -0.20893 -0.03861 0.01401 0.04668 0.05366 0.07305 0.08963 0.09486 0.10792 0.11479 0.11882 0.12344 0.12852 0.13022 0.13581 0.14360 0.15768 0.16862 0.17430 0.17729 0.18580 0.19928 0.21409 0.21955 0.23182 0.23729 0.25395 0.27138 0.27830 0.28059 0.28793 0.29663 0.31524 0.32295 0.33669 0.33964 0.34746 0.36311 0.37292 0.37873 0.39328 0.39678 0.40570 0.42081 0.43488 0.43719 0.45093 0.47097 0.48296 0.50640 0.52263 0.55701 0.59952 0.62908 0.63380 0.66532 0.67619 0.69350 0.71382 0.72640 0.77574 0.78513 0.82962 0.83324 0.85343 0.85982 0.87492 0.90701 0.91584 0.93892 0.99150 0.99482 1.01724 1.04308 1.05521 1.07156 1.07823 1.10135 1.11571 1.12872 1.15711 1.18502 1.19532 1.22432 1.26685 1.35016 1.36458 1.44111 1.62637 1.66882 1.72683 22.35227 22.45276 22.49990 22.56397 22.60622 22.63250 22.66387 22.67483 22.71405 41.46529 41.48615 41.53172 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.465449 -0.439842 -0.202499 -0.013048 -0.442810 -0.568759 -0.068004 0.379836 -0.722203 -0.400791 -0.353346 -0.162715 0.221651 0.214662 0.194822 0.218120 0.213124 0.258381 0.223159 0.196077 0.241517 0.350323 0.264089 0.282604 0.319335 0.261763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.115126 -0.120507 -0.202499 0.208604 -0.033327 -0.137515 0.190378 0.379836 -0.061449 -0.136702 -0.070742 0.099048 0.00000 -1.22131971e-01 2.44651105e-01 1.00335053e+00 1.30113231e+02 3.35365758e+00 9.96885157e+01 -1.14199768e+01 1.67486660e+00 7.89922242e+01 -15.6252 -3.6045 0.0004 0.0005 0.0007 7.7768 27.7286 36.1423 59.9787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7224 35.9539 59.8718 75.5393 100.5561 160.5009 226.2670 240.4915 285.5578 309.7475 322.5189 338.7847 359.2669 422.6896 431.5660 470.4521 528.9663 588.7015 632.0462 704.4256 723.1838 774.4113 801.6165 826.2976 848.5590 859.4653 873.1413 910.8799 959.5368 978.6091 987.6312 1011.5399 1034.2228 1039.7085 1049.6043 1083.1377 1134.1915 1139.7261 1159.0946 1186.8903 1224.6244 1241.8384 1244.2874 1259.6807 1291.5763 1304.2886 1338.6508 1354.5614 1378.2742 1382.1425 1384.7386 1392.2904 1430.1486 1452.2313 1466.1978 1472.1412 1475.6575 1578.2976 2966.0648 2966.7936 2971.5974 2989.8339 3037.8808 3051.2162 3053.9252 3079.4784 3090.3174 3215.1494 3253.6359 3268.8954 3532.7745 3534.7613 4.0218 4.3790 4.4578 4.2909 3.6358 4.0830 1.1228 3.7135 4.4296 1.0599 2.4820 1.8060 1.3391 3.1531 3.0355 1.8757 3.2830 3.9932 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