Gaussian 09 GINC-KIMIK2035 CBGUSER 000220057 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:11,10,5,7,9,6,8,2,4,3,1/CRV:1.3,2.3,7.3,9.1/rA:23OOOO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3s4;s3;s9;s10;s5;s5;s6;s6;s7;s7;s9;s9;s2;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4266.inp" -scrdir="/scratch/" chk=000220057.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 15.9949146 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 9 9 9 10 10 11 11 6 8 7 20 8 9 8 6 7 12 13 14 15 16 17 10 18 19 11 21 22 23 1.4772 1.3668 1.442 0.976 1.3663 1.4791 1.2105 1.5199 1.528 1.1124 1.1125 1.1036 1.1036 1.1048 1.1047 1.494 1.1059 1.1059 1.3297 1.0961 1.082 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 6 6 6 7 7 12 1 1 1 5 5 14 2 2 2 5 5 16 1 1 3 3 3 3 10 10 18 9 9 11 10 10 22 1 2 3 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 8 20 9 7 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 3 4 4 10 18 19 18 19 19 11 21 21 22 23 23 114.2057 110.1184 114.2662 111.2286 110.7721 110.762 109.9671 109.9633 103.9133 102.2851 107.9565 107.9209 113.9124 113.9134 110.2297 103.7737 108.9301 108.9612 112.4247 112.4289 110.0523 106.597 126.6631 126.7399 103.0036 107.9372 107.9085 113.7179 113.7132 110.0218 122.8716 114.1643 122.9641 122.8341 124.2622 112.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 20 20 20 9 9 8 8 8 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 3 3 18 18 19 19 9 9 21 21 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 6 8 8 7 7 7 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 5 14 15 3 4 5 16 17 1 4 10 18 19 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 11 21 11 21 11 21 22 23 22 23 -179.7698 -59.3287 59.8037 -179.9319 0.0672 -179.7049 60.3418 -59.7317 -179.9319 0.069 -179.8228 -59.2478 59.6207 -179.7919 63.9957 -63.6213 57.5824 -58.63 173.753 -57.1782 -173.3906 58.9924 179.9366 -62.5145 62.3486 -56.975 60.5739 -174.5629 56.8636 174.4125 -60.7244 -179.9641 0.0302 63.5038 -116.5019 -63.4684 116.5259 179.9965 -0.0026 0.0027 -179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3600 LenP2D= 12228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.70D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00502 0.00575 0.00652 0.00823 0.01131 0.01771 0.02131 0.02137 0.03016 0.03018 0.03739 0.04673 0.05402 0.05489 0.05564 0.06044 0.06650 0.07102 0.08195 0.10071 0.11011 0.11050 0.11124 0.12046 0.13404 0.13453 0.13634 0.13718 0.15827 0.16001 0.16236 0.20838 0.21974 0.22132 0.22250 0.23113 0.23946 0.24986 0.25049 0.26495 0.29485 0.30511 0.32221 0.32340 0.33040 0.33043 0.33064 0.33162 0.33274 0.33282 0.33378 0.34125 0.34736 0.35795 0.36149 0.36702 0.41578 0.49649 0.51715 0.51794 0.60531 0.83810 RFO step: Lambda=-4.03716246D-07. 1 2 3 0.00190405 0.00000221 0.00000000 0.00000152 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.82290 2.60928 2.77936 1.87124 2.61136 2.82075 2.36896 2.88831 2.89812 2.08683 2.08682 2.09028 2.09032 2.10233 2.10230 2.85603 2.09003 2.09002 2.55966 2.07373 2.06809 2.07313 2.00044 1.91188 2.00126 1.94558 1.91737 1.91652 1.90302 1.90324 1.87673 1.85274 1.89368 1.89428 1.96504 1.96497 1.89065 1.85243 1.93553 1.93557 1.92563 1.92542 1.88962 1.87751 2.20509 2.20059 1.85259 1.89543 1.89548 1.96737 1.96808 1.88266 2.17112 2.00522 2.10685 2.11091 2.13541 2.03686 3.12531 -1.04186 1.00904 3.13989 -0.00081 -3.14091 1.05063 -1.04950 3.13984 -0.00264 3.13491 -1.02862 1.01439 -3.13780 1.07588 -1.06759 1.03394 -1.03557 3.10414 -1.02665 -3.09616 1.04356 -3.13945 -1.04136 1.04571 -1.01964 1.07845 -3.11766 1.02485 3.12294 -1.07317 3.13798 -0.00344 1.06513 -2.07629 -1.07190 2.06986 3.14151 -0.00027 -0.00026 3.14115 -0.00001 0.00001 -0.00007 -0.00006 -0.00002 0.00001 -0.00016 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 0.00005 0.00002 0.00002 0.00004 0.00003 0.00012 0.00013 0.00007 0.00000 0.00002 0.00011 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00008 0.00005 0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00007 0.00007 -0.00014 0.00000 -0.00003 0.00000 0.00007 -0.00005 0.00000 0.00001 -0.00002 -0.00006 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00024 0.00001 -0.00007 0.00014 0.00015 -0.00026 -0.00012 -0.00014 0.00007 0.00006 0.00000 0.00000 0.00003 0.00003 0.00031 -0.00001 -0.00001 0.00003 0.00001 0.00020 0.00023 -0.00015 -0.00009 -0.00011 0.00050 -0.00010 -0.00008 0.00009 0.00005 -0.00050 -0.00008 -0.00001 -0.00007 -0.00003 -0.00009 0.00028 -0.00024 0.00009 0.00011 -0.00005 -0.00006 0.00013 -0.00054 0.00025 0.00029 0.00000 -0.00003 -0.00006 -0.00006 -0.00009 0.00024 -0.00010 -0.00025 0.00035 0.00050 0.00026 -0.00076 0.00078 0.00068 0.00097 0.00064 -0.00044 0.00019 0.00034 0.00004 -0.00052 0.00055 0.00040 0.00030 0.00053 0.00002 0.00010 -0.00017 -0.00036 -0.00027 -0.00054 0.00036 0.00044 0.00017 -0.00018 -0.00023 -0.00014 0.00008 0.00003 0.00012 -0.00044 -0.00049 -0.00040 0.00020 0.00021 0.00028 0.00029 0.00008 0.00009 0.00003 0.00001 0.00001 0.00000 -0.00008 -0.00021 -0.00019 -0.00008 -0.00019 -0.00010 -0.00006 0.00004 0.00017 0.00005 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00014 0.00005 0.00006 -0.00002 0.00005 0.00010 0.00010 0.00048 0.00022 0.00024 0.00027 -0.00003 -0.00001 0.00001 0.00013 -0.00039 0.00022 -0.00010 0.00005 -0.00027 -0.00005 0.00015 0.00015 -0.00009 -0.00014 -0.00003 0.00001 0.00011 0.00021 -0.00006 -0.00015 -0.00017 0.00011 0.00015 -0.00006 0.00000 -0.00001 0.00002 -0.00012 0.00010 0.00005 0.00020 -0.00025 -0.00215 -0.00240 -0.00225 0.00006 0.00000 -0.00042 -0.00042 -0.00040 -0.00007 -0.00001 -0.00131 -0.00142 -0.00129 -0.00009 0.00004 0.00009 -0.00026 -0.00013 -0.00008 0.00024 0.00037 0.00042 0.00051 0.00047 0.00059 0.00066 0.00062 0.00074 0.00027 0.00023 0.00035 -0.00161 -0.00174 -0.00161 -0.00173 -0.00154 -0.00166 -0.00020 -0.00017 -0.00007 -0.00003 0.00000 0.00003 -0.00018 -0.00015 -0.00004 0.00005 -0.00031 -0.00008 0.00004 0.00011 0.00010 0.00002 -0.00001 0.00002 0.00001 0.00017 0.00004 0.00005 0.00001 0.00006 0.00030 0.00033 0.00034 0.00013 0.00013 0.00077 -0.00012 -0.00009 0.00010 0.00018 -0.00089 0.00014 -0.00011 -0.00002 -0.00030 -0.00013 0.00042 -0.00009 0.00000 -0.00003 -0.00008 -0.00005 0.00023 -0.00034 0.00019 0.00015 -0.00017 0.00008 0.00008 -0.00012 -0.00009 0.00022 -0.00008 -0.00037 0.00045 0.00055 0.00047 -0.00102 -0.00138 -0.00172 -0.00129 0.00070 -0.00043 -0.00023 -0.00008 -0.00036 -0.00059 0.00054 -0.00092 -0.00111 -0.00076 -0.00007 0.00015 -0.00009 -0.00062 -0.00040 -0.00063 0.00060 0.00082 0.00059 0.00034 0.00024 0.00045 0.00074 0.00065 0.00086 -0.00017 -0.00026 -0.00005 -0.00141 -0.00152 -0.00133 -0.00144 -0.00146 -0.00158 -0.00017 -0.00015 -0.00005 -0.00003 2.82290 2.60931 2.77918 1.87109 2.61132 2.82080 2.36865 2.88823 2.89816 2.08694 2.08693 2.09029 2.09031 2.10236 2.10232 2.85620 2.09007 2.09007 2.55968 2.07379 2.06840 2.07346 2.00077 1.91201 2.00139 1.94634 1.91725 1.91643 1.90312 1.90342 1.87584 1.85287 1.89357 1.89426 1.96474 1.96484 1.89108 1.85234 1.93553 1.93554 1.92555 1.92537 1.88986 1.87717 2.20528 2.20073 1.85242 1.89551 1.89556 1.96725 1.96799 1.88288 2.17104 2.00485 2.10730 2.11146 2.13588 2.03584 3.12393 -1.04358 1.00776 3.14059 -0.00125 -3.14114 1.05055 -1.04985 3.13925 -0.00210 3.13399 -1.02974 1.01364 -3.13787 1.07603 -1.06768 1.03332 -1.03597 3.10352 -1.02605 -3.09534 1.04414 -3.13912 -1.04112 1.04616 -1.01890 1.07910 -3.11680 1.02468 3.12268 -1.07322 3.13658 -0.00496 1.06380 -2.07773 -1.07336 2.06828 3.14134 -0.00042 -0.00031 3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000042 0.007577 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.581717e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 9 9 9 10 10 11 11 6 8 7 20 8 9 8 6 7 12 13 14 15 16 17 10 18 19 11 21 22 23 1.4938 1.3808 1.4708 0.9902 1.3819 1.4927 1.2536 1.5284 1.5336 1.1043 1.1043 1.1061 1.1061 1.1125 1.1125 1.5113 1.106 1.106 1.3545 1.0974 1.0944 1.0971 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 7 8 6 6 6 7 7 12 1 1 1 5 5 14 2 2 2 5 5 16 1 1 3 3 3 3 10 10 18 9 9 11 10 10 22 1 2 3 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 8 20 9 7 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 3 4 4 10 18 19 18 19 19 11 21 21 22 23 23 114.6165 109.5429 114.6636 111.4733 109.8573 109.8083 109.0351 109.0474 107.5287 106.1539 108.4999 108.5345 112.5884 112.5846 108.3263 106.1365 110.8977 110.8999 110.3303 110.3182 108.2675 107.5734 126.3423 126.0843 106.1457 108.5999 108.6027 112.7222 112.7625 107.8686 124.396 114.8906 120.7134 120.9463 122.3502 116.7035 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 8 8 6 6 20 20 20 9 9 8 8 8 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 3 3 18 18 19 19 9 9 21 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 6 6 6 8 8 7 7 7 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 5 14 15 3 4 5 16 17 1 4 10 18 19 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 11 21 11 21 11 21 22 23 22 179.0669 -59.6944 57.814 179.9027 -0.0466 -179.9609 60.1966 -60.1318 179.8993 -0.1513 179.6171 -58.9357 58.1205 -179.7825 61.6433 -61.1684 59.2403 -59.3339 177.8544 -58.8228 -177.397 59.7913 -179.8775 -59.6657 59.9148 -58.4212 61.7905 -178.6289 58.7194 178.9312 -61.4883 179.7932 -0.1972 61.0277 -118.9627 -61.4152 118.5944 179.9955 -0.0153 -0.0146 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,5,7,9,6,8,2,4,3,1/CRV:1.3,2.3,7.3,9.1/rA:23OOOO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3s4;s3;s9;s10;s5;s5;s6;s6;s7;s7;s9;s9;s2;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664461 0.000000 2.191271 6.814186 0.000000 2.304192 6.436381 2.304555 0.000000 2.334040 2.337349 4.506650 4.182850 0.000000 1.477214 3.715022 3.555361 2.721404 1.519907 0.000000 3.731472 1.441952 5.922200 5.194210 1.528008 2.515310 0.000000 1.366762 5.945446 1.366313 1.210539 3.610608 2.388689 4.878182 0.000000 3.557712 8.221061 1.479074 2.724693 5.891426 4.775332 7.240589 2.390719 0.000000 4.501906 9.046778 2.326802 4.164391 6.780451 5.881340 8.229805 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O 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 H 1S 2S 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 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 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 O 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 H 1S|2S|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 1.13237 0.85928 0.95442 0.87957 0.97299 1.18013 1.28099 0.13883 0.37212 0.45552 1.13232 0.85952 0.94415 0.90602 0.98870 1.11049 1.35479 0.20463 0.40761 0.53185 1.13237 0.85928 0.95425 0.87955 0.97526 1.17590 1.28308 0.15206 0.36948 0.46708 1.13245 0.85925 0.97219 0.83423 1.29368 1.06093 1.06143 0.42677 0.21758 0.39106 1.17425 0.81420 0.72687 0.61254 0.85053 0.88270 0.94554 0.04657 0.11999 0.20703 1.17442 0.81415 0.74908 0.62586 0.72613 0.88358 0.97620 0.03693 0.09773 0.21915 1.17439 0.81427 0.74531 0.60576 0.83156 0.81042 0.95141 0.09215 0.09004 0.21936 1.17440 0.81424 0.80665 0.11019 0.83670 0.86266 0.80203 0.03288 0.11631 0.14805 1.17441 0.81414 0.75345 0.63662 0.70293 0.91474 0.98221 0.04440 0.09203 0.20986 1.17445 0.81414 0.76558 0.44016 0.94175 0.90224 0.75327 0.00022 0.08023 0.21985 1.17439 0.81430 0.75375 0.56153 0.94368 0.93833 0.76091 0.10291 0.23887 0.27230 0.50570 0.25516 0.50563 0.25515 0.51416 0.25701 0.51422 0.25723 0.51882 0.28844 0.51883 0.28857 0.50997 0.24541 0.51000 0.24549 0.49737 0.16000 0.50955 0.23053 0.51821 0.25260 0.51965 0.25821 -0.9191 -1.6951 0.2834 1.9489 -42.0609 -72.5458 -65.7238 8.8659 -1.1813 1.3084 18.0493 -12.4357 -5.6136 8.8659 -1.1813 1.3084 -56.4926 13.4026 -6.7037 16.1296 -41.9807 4.9151 -4.6542 -4.0222 -6.6161 -3.9786 -3195.2857 -351.6307 -95.9223 124.2414 -45.0130 9.4444 25.4258 -37.8681 18.0441 -800.4640 -777.8137 -71.0752 6.2177 -21.1155 -15.5355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,5,7,9,6,8,2,4,3,1/CRV:1.3,2.3,7.3,9.1/rA:23OOOO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3s4;s3;s9;s10;s5;s5;s6;s6;s7;s7;s9;s9;s2;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815226 0.000000 2.228966 7.019905 0.000000 2.351505 6.544541 2.349824 0.000000 2.416203 2.401863 4.633083 4.259366 0.000000 1.493816 3.781221 3.607698 2.767904 1.528429 0.000000 3.803721 1.470773 6.029031 5.228629 1.533619 2.530658 0.000000 1.380771 6.086286 1.381874 1.253601 3.692869 2.419990 4.937685 0.000000 3.606718 8.421205 1.492676 2.764506 6.020352 4.837297 7.340647 2.420566 0.000000 4.618986 9.359814 2.401442 4.239430 6.997830 6.006311 8.422674 3.678153 1.511346 0.000000 5.937385 10.703568 3.708749 5.278413 8.332190 7.286384 9.737132 4.905682 2.536096 1.354516 0.000000 2.644161 2.615891 4.708478 4.667081 1.104301 2.168462 2.162447 3.954222 6.135386 6.981413 8.322760 0.000000 2.639892 2.618581 4.697712 4.650256 1.104299 2.167834 2.162605 3.941491 6.119866 6.971248 8.310051 1.781440 0.000000 2.122167 4.157413 3.937060 2.724388 2.204174 1.106126 2.831790 2.683895 5.009439 6.260917 7.484895 2.541897 3.108008 0.000000 2.122628 4.156358 3.930549 2.698766 2.204145 1.106148 2.827996 2.670646 4.996233 6.256028 7.477008 3.108565 2.543975 1.793463 0.000000 4.138938 2.137323 6.298994 5.266839 2.185225 2.785896 1.112507 5.133551 7.529685 8.682577 9.966914 2.519578 3.091306 2.631574 3.181994 0.000000 4.137570 2.137337 6.292449 5.254974 2.185057 2.787702 1.112491 5.125866 7.518981 8.675823 9.957866 3.091031 2.517565 3.190742 2.629300 1.803109 0.000000 3.934470 8.649598 2.122367 2.712311 6.271561 5.005376 7.502600 2.680268 1.105996 2.190595 2.914703 6.569034 6.303010 5.250718 4.916980 7.741987 7.517282 0.000000 3.932058 8.657428 2.122401 2.699534 6.275435 4.999549 7.505213 2.674345 1.105993 2.191087 2.917634 6.329417 6.557916 4.924664 5.222139 7.530954 7.728730 1.788045 0.000000 5.689534 0.990219 7.912017 7.256450 3.279589 4.534080 2.029302 6.908695 9.281951 10.274843 11.611382 3.532488 3.534301 4.798726 4.796219 2.412848 2.412477 9.470023 9.477193 0.000000 4.450305 8.988139 2.428200 4.641851 6.704035 5.922610 8.194605 3.809574 2.210085 1.097370 2.134778 6.589300 6.585971 6.281052 6.284431 8.530019 8.528347 2.962623 2.961119 9.938615 0.000000 6.726731 11.405630 4.527375 6.293123 9.074519 8.135045 10.525776 5.810923 3.529311 2.134705 1.094388 8.997793 8.988307 8.378383 8.374742 10.795598 10.788959 3.939331 3.941561 12.339557 2.477767 0.000000 6.407592 11.221330 4.215472 5.342682 8.823699 7.645751 10.154033 5.225895 2.813609 2.151399 1.097055 8.886849 8.869337 7.756060 7.741681 10.319476 10.306356 2.934869 2.939948 12.091939 3.123756 1.865544 0.000000 4.6149554 0.2893847 0.2742246 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= 127 127 127 127 127 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3583 LenP2D= 12092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.62D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 127 127 127 127 127 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.811228247348 -573.789869813182 0.021358434166 -574.006777795170 -0.216907981988 -573.960114371047 0.046663424122 -574.057156018894 -0.097041647847 -574.081668631151 -0.024512612257 -574.082054296545 -0.000385665393 -574.082119381228 -0.000065084683 -574.082123683607 -0.000004302379 -574.082186146120 -0.000062462513 -574.082186114292 0.000000031828 -574.082186215367 -0.000000101075 -574.082186235970 -0.000000020603 -574.082186240723 -0.000000004753 -574.082186241436 -0.000000000713 -574.082186241446 -0.000000000010 -574.082186241448 -0.000000000003 -574.082186241 17 5.720352996532e+02 -2.537694147238e+03 7.952747526148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61600569e-01 -6.66890473e-01 1.11487426e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000192480 0.005911026 -0.001000478 -0.006336902 0.019720181 -0.003519622 0.001432714 0.005763099 -0.000941326 0.004519798 -0.063285226 0.010620492 -0.004027863 -0.000656316 0.000068452 0.002546342 0.009189772 -0.001595725 0.001159471 0.005415301 -0.000978993 -0.004205862 0.049958776 -0.008387804 -0.007217723 0.000454342 -0.000214800 -0.012364942 0.001646391 -0.000533773 0.024649117 0.005362166 -0.000378966 -0.001370822 -0.006913872 0.001555503 -0.001376820 -0.007097734 0.000811894 -0.003414138 -0.002378031 0.000719951 -0.003421755 -0.002545783 0.000014749 0.005100314 -0.007027007 -0.000972296 0.005023258 -0.006219117 0.003481499 0.002803891 -0.002154085 -0.001455374 0.002711024 -0.001594587 0.002185174 -0.012491164 -0.001967506 0.000139043 0.002090536 0.000991218 -0.000118415 0.002718037 0.010072453 -0.001575817 0.001281009 -0.012645460 0.002076632 0.063285226 0.011412800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.091525754746 -574.091587802030 -0.000062047284 -574.091586980128 0.000000821902 -574.091588187873 -0.000001207745 -574.091588248114 -0.000000060242 -574.091588256703 -0.000000008589 -574.091588256892 -0.000000000189 -574.091588256953 -0.000000000061 -574.091588256974 -0.000000000021 -574.091588257 9 5.714647792672e+02 -2.517896217444e+03 7.857046362089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.815357 -18.813717 -18.766067 -18.764498 -10.070766 -9.968203 -9.964395 -9.955150 -9.918423 -9.903450 -9.903194 -1.046723 -0.966264 -0.939449 -0.930083 -0.736556 -0.721181 -0.656053 -0.620833 -0.546019 -0.528528 -0.518556 -0.480616 -0.462521 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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 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 O 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 H 1S|2S|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 1.13240 0.85927 0.95508 0.88720 0.96359 1.17627 1.27817 0.14884 0.37933 0.45548 1.13238 0.85948 0.94660 0.91806 0.96929 1.10701 1.35424 0.20660 0.42060 0.53356 1.13240 0.85928 0.95469 0.88748 0.96555 1.17265 1.28059 0.15862 0.37645 0.46659 1.13254 0.85918 0.97552 0.85575 1.29226 1.02883 1.05801 0.44124 0.23093 0.40362 1.17424 0.81422 0.72761 0.60658 0.84490 0.88668 0.95042 0.03886 0.11785 0.22385 1.17444 0.81418 0.74714 0.62669 0.72134 0.87752 0.97694 0.03474 0.10599 0.20105 1.17442 0.81429 0.74204 0.61323 0.80460 0.82247 0.94832 0.08005 0.10760 0.20678 1.17451 0.81427 0.80762 0.13555 0.81831 0.84570 0.78910 0.03174 0.11033 0.15710 1.17442 0.81417 0.75160 0.63931 0.70259 0.90492 0.98274 0.04539 0.09931 0.20204 1.17448 0.81417 0.76505 0.45151 0.92534 0.90266 0.74899 -0.00782 0.09147 0.23103 1.17443 0.81434 0.75297 0.57826 0.92829 0.92936 0.75739 0.10260 0.23261 0.27610 0.50927 0.25319 0.50925 0.25345 0.51290 0.26205 0.51271 0.26198 0.51515 0.29667 0.51514 0.29651 0.50920 0.24345 0.50909 0.24326 0.48977 0.16499 0.50976 0.23759 0.51206 0.26168 0.51241 0.26989 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 O O O O C C C C C C C H H H H H H H H H H H H -0.235641 -0.447810 -0.254279 -0.277870 -0.385224 -0.280027 -0.313797 0.315772 -0.316479 -0.096877 -0.546344 0.237536 0.237303 0.225054 0.225311 0.188183 0.188348 0.247355 0.247642 0.345243 0.252648 0.226254 0.217700 0.00000 -3.12639795e-01 -6.80402086e-01 1.07404364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7947 -1.7294 0.2730 1.9227 -42.7443 -72.6022 -66.1026 10.0495 -1.1867 1.2085 17.7387 -12.1192 -5.6195 10.0495 -1.1867 1.2085 -47.8295 9.7209 -6.3951 17.4800 -50.9296 6.3154 -5.1889 -4.6712 -6.4316 -4.5578 -3438.1083 -331.0688 -96.0846 193.9481 -54.2270 6.2338 22.9315 -38.8908 16.5497 -831.9839 -823.0202 -68.0859 2.1403 -21.7144 -16.4050 0 -574.0915883 6.445E-9 7.178E-5 13.1882883,-9.0102961,-4.1779923,7.4715368,-0.8822633,0.8985203 C01 [X(C7H12O4)] -0.3126398 -0.6804021 0.1074044 @ 0.000021327 -0.000016812 0.000016629 -0.000003230 -0.000064216 0.000019418 -0.000041835 0.000040728 0.000056296 -0.000004157 0.000168246 0.000027114 -0.000060729 -0.000253221 0.000046033 0.000043968 0.000071577 0.000032794 -0.000097185 0.000060697 -0.000015077 0.000042186 -0.000219161 -0.000109875 -0.000066235 -0.000061078 0.000012382 0.000059929 0.000064618 -0.000005833 -0.000258700 0.000021310 0.000005333 0.000023110 0.000070476 0.000004872 0.000030546 0.000063580 -0.000026512 -0.000010468 0.000033587 -0.000047189 -0.000007151 0.000027698 0.000014997 0.000006795 0.000001467 -0.000021479 0.000003501 0.000016097 0.000022117 0.000027155 0.000001300 0.000016136 0.000000333 0.000002280 -0.000031698 0.000053669 0.000024689 -0.000005940 -0.000058853 -0.000000512 -0.000023024 0.000152625 0.000025122 -0.000006841 0.000143399 -0.000078472 0.000019347 148.0725 AuxInfo=1/0/N:11,10,5,7,9,6,8,2,4,3,1/CRV:1.3,2.3,7.3,9.1/rA:23OOOO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3s4;s3;s9;s10;s5;s5;s6;s6;s7;s7;s9;s9;s2;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000220057 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:11,10,5,7,9,6,8,2,4,3,1/CRV:1.3,2.3,7.3,9.1/rA:23OOOO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3s4;s3;s9;s10;s5;s5;s6;s6;s7;s7;s9;s9;s2;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23160.inp" -scrdir="/scratch/" chk=000220057-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 15.9949146 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 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 (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| 0.000420 0.000087 0.047616 0.016080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.983548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.6352235299 134 312 134 43 43 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 23 23 23 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 0 148.0725 AuxInfo=1/0/N:11,10,5,7,9,6,8,2,4,3,1/CRV:1.3,2.3,7.3,9.1/rA:23OOOO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3s4;s3;s9;s10;s5;s5;s6;s6;s7;s7;s9;s9;s2;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815225 0.000000 2.228966 7.019905 0.000000 2.351506 6.544540 2.349824 0.000000 2.416202 2.401863 4.633083 4.259366 0.000000 1.493815 3.781221 3.607697 2.767904 1.528429 0.000000 3.803721 1.470773 6.029031 5.228629 1.533619 2.530658 0.000000 1.380771 6.086285 1.381874 1.253601 3.692868 2.419989 4.937685 0.000000 3.606718 8.421205 1.492676 2.764506 6.020352 4.837297 7.340647 2.420566 0.000000 4.618987 9.359814 2.401443 4.239431 6.997830 6.006311 8.422674 3.678153 1.511346 0.000000 5.937385 10.703568 3.708749 5.278413 8.332189 7.286384 9.737132 4.905682 2.536095 1.354515 0.000000 2.644161 2.615890 4.708478 4.667081 1.104300 2.168462 2.162446 3.954222 6.135387 6.981413 8.322760 0.000000 2.639892 2.618580 4.697713 4.650256 1.104299 2.167834 2.162605 3.941491 6.119867 6.971249 8.310051 1.781440 0.000000 2.122167 4.157413 3.937059 2.724387 2.204174 1.106126 2.831791 2.683895 5.009439 6.260917 7.484894 2.541897 3.108009 0.000000 2.122628 4.156357 3.930549 2.698766 2.204145 1.106148 2.827996 2.670646 4.996233 6.256028 7.477007 3.108564 2.543975 1.793463 0.000000 4.138939 2.137323 6.298994 5.266839 2.185226 2.785896 1.112508 5.133551 7.529685 8.682577 9.966914 2.519577 3.091306 2.631575 3.181994 0.000000 4.137570 2.137337 6.292449 5.254974 2.185058 2.787702 1.112491 5.125866 7.518981 8.675823 9.957865 3.091030 2.517565 3.190743 2.629299 1.803109 0.000000 3.934470 8.649598 2.122367 2.712311 6.271561 5.005375 7.502600 2.680268 1.105997 2.190595 2.914703 6.569034 6.303010 5.250718 4.916980 7.741988 7.517281 0.000000 3.932059 8.657428 2.122401 2.699535 6.275435 4.999549 7.505213 2.674346 1.105993 2.191087 2.917633 6.329418 6.557916 4.924664 5.222139 7.530955 7.728730 1.788045 0.000000 5.689534 0.990219 7.912017 7.256450 3.279590 4.534081 2.029302 6.908695 9.281952 10.274843 11.611382 3.532488 3.534300 4.798727 4.796220 2.412848 2.412477 9.470024 9.477194 0.000000 4.450305 8.988139 2.428200 4.641851 6.704034 5.922609 8.194605 3.809574 2.210084 1.097370 2.134778 6.589301 6.585971 6.281051 6.284431 8.530019 8.528347 2.962623 2.961118 9.938615 0.000000 6.726732 11.405630 4.527375 6.293124 9.074519 8.135046 10.525777 5.810923 3.529312 2.134705 1.094389 8.997794 8.988308 8.378383 8.374742 10.795599 10.788959 3.939332 3.941562 12.339557 2.477768 0.000000 6.407593 11.221330 4.215472 5.342683 8.823699 7.645751 10.154034 5.225895 2.813609 2.151399 1.097055 8.886850 8.869338 7.756060 7.741681 10.319477 10.306356 2.934870 2.939948 12.091940 3.123755 1.865544 0.000000 C7H12O4 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 0 148.0725 AuxInfo=1/0/N:11,10,5,7,9,6,8,2,4,3,1/CRV:1.3,2.3,7.3,9.1/rA:23OOOO1CCCC3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s3s4;s3;s9;s10;s5;s5;s6;s6;s7;s7;s9;s9;s2;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 4.6149550 0.2893847 0.2742246 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= 4095 NPrTT= 20770 LenC2= 3583 LenP2D= 12092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.62D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 127 127 127 127 127 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.823104939512 -573.753323451671 0.069781487841 -573.991955772803 -0.238632321132 -573.941030864138 0.050924908665 -574.060270870867 -0.119240006729 -574.090721557294 -0.030450686428 -574.091443385578 -0.000721828284 -574.091541744647 -0.000098359068 -574.091548942325 -0.000007197678 -574.091577441867 -0.000028499542 -574.091576555329 0.000000886538 -574.091577597854 -0.000001042526 -574.091577611738 -0.000000013883 -574.091577616925 -0.000000005187 -574.091577618151 -0.000000001226 -574.091577618159 -0.000000000008 -574.091577618168 -0.000000000009 -574.091577618 17 5.714647836969e+02 -2.517896273111e+03 7.857046882664e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147534. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 1.40D+02 5.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 8.82D+01 3.73D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 8.69D-01 1.72D-01. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 3.26D-04 2.79D-03. 35 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 4.28D-08 2.70D-05. 4 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 4.30D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 5.43D-15 1.39D-09 XBig12= 6.49D-16 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.162 -0.994 78.258 -0.203 -0.148 55.546 185.299 4.047 146.102 -0.465 -0.423 84.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT520.200S 2017-11-27T12:13:56.000+01:00 -18.81535 -18.81372 -18.76606 -18.76449 -10.07076 -9.96820 -9.96440 -9.95515 -9.91843 -9.90345 -9.90320 -1.04672 -0.96626 -0.93945 -0.93008 -0.73656 -0.72118 -0.65605 -0.62083 -0.54602 -0.52853 -0.51856 -0.48062 -0.46252 -0.45783 -0.43678 -0.42539 -0.41021 -0.40422 -0.37939 -0.36967 -0.36308 -0.35159 -0.33710 -0.31585 -0.31099 -0.30579 -0.28381 -0.26735 -0.26210 -0.24256 -0.23401 -0.22357 -0.04031 -0.02590 0.01315 0.03175 0.05933 0.07954 0.09884 0.11787 0.12288 0.12685 0.13004 0.14531 0.14577 0.15904 0.16600 0.18857 0.18942 0.19383 0.20145 0.20364 0.22677 0.23063 0.24089 0.26035 0.26614 0.27497 0.27873 0.28867 0.29994 0.30074 0.30892 0.33029 0.34214 0.34401 0.35815 0.36611 0.37729 0.40176 0.42236 0.43108 0.45827 0.47025 0.48987 0.53689 0.54284 0.58784 0.63693 0.65379 0.66107 0.70566 0.75965 0.76133 0.79865 0.81620 0.82902 0.83003 0.85031 0.88519 0.89248 0.90369 0.92649 0.95082 0.97856 0.99676 1.01401 1.03563 1.07206 1.08380 1.09520 1.12791 1.16794 1.17205 1.19811 1.30371 1.33230 1.34494 1.61839 1.63892 1.67743 1.74604 22.35011 22.38003 22.46595 22.54415 22.55127 22.63587 22.67248 41.47451 41.48639 41.50514 41.52263 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 O O O O C C C C C C C H H H H H H H H H H H H -0.235641 -0.447845 -0.254289 -0.277899 -0.385340 -0.280046 -0.313675 0.315832 -0.316432 -0.096916 -0.546356 0.237564 0.237329 0.225056 0.225299 0.188174 0.188336 0.247335 0.247633 0.345237 0.252681 0.226260 0.217701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.235641 -0.102608 -0.254289 -0.277899 0.089553 0.170309 0.062836 0.315832 0.178536 0.155765 -0.102395 0.00000 -3.14689307e-01 6.87908273e-01 3.77784363e-04 1.39161545e+02 -9.93542057e-01 7.82579012e+01 -2.02901948e-01 -1.47675367e-01 5.55463896e+01 -103.3445 -15.0950 -3.7203 -0.0793 -0.0010 -0.0007 0.0005 27.1531 28.2120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -103.3418 27.1443 27.7569 56.4611 63.0905 102.7359 119.4437 138.7091 176.4530 236.6092 254.0720 289.7424 319.6026 399.2785 444.3756 542.9766 557.9263 676.7824 699.5645 790.9103 876.0233 876.6366 878.9133 935.1039 943.1216 978.1446 987.1191 1003.5730 1025.4233 1056.0918 1088.9178 1127.5791 1137.8654 1181.8773 1187.8924 1190.0314 1219.8829 1266.9768 1278.6119 1278.7981 1302.0174 1329.4196 1386.8565 1423.2870 1429.1438 1462.1002 1471.8887 1480.0559 1492.3763 1619.3877 1663.8361 2928.2035 2974.6158 2995.8194 2999.7790 3026.2561 3054.4646 3058.5644 3095.5604 3097.3142 3133.1517 3206.5125 3568.7394 1.9114 5.6112 2.3649 5.3008 2.4514 2.8856 2.4489 4.4940 4.7939 6.7622 4.0978 1.0812 4.6679 3.8856 4.0923 1.3508 4.6885 10.1707 11.6539 1.0750 2.8343 1.4186 4.8034 1.3082 2.7689 1.2519 5.9400 1.4088 2.5702 8.4762 2.8718 1.5468 2.1457 1.1411 1.0863 4.7257 1.2644 1.1554 1.2706 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