Gaussian 09 GINC-KIMIK2028 CBGUSER 000242752 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:7,8,9,6,10,11,5,1,3,2,4/E:(1,2,3)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6017.inp" -scrdir="/scratch/" chk=000242752.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 000242752 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 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 22 11 23 10 11 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1.3776 0.9961 1.3763 0.9959 1.2056 1.2055 1.5818 1.5343 1.5368 1.5307 1.5091 1.5114 1.1313 1.1007 1.0937 1.0966 1.0954 1.0963 1.097 1.0951 1.0994 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 7 7 8 5 5 5 10 10 11 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 23 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 6 6 112.8726 112.7679 108.2301 108.0036 109.8998 109.765 110.5479 110.3317 112.8345 110.3782 107.4005 110.9984 106.8091 108.185 111.6148 112.5973 110.9341 107.8668 106.3616 107.155 112.3933 112.3126 110.7897 107.6462 106.9658 106.3968 111.4534 111.7161 112.2027 106.899 107.1915 107.0733 119.6138 109.2673 131.0608 120.3134 108.8093 130.8495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 12 12 5 5 10 10 12 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 6 4 6 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 2 4 2 4 2 4 -2.9857 179.4867 2.4214 -179.2953 -64.75 170.4172 52.6875 176.4728 51.64 -66.0897 56.0627 -68.7701 173.5002 60.892 -60.599 179.3162 178.5462 57.0551 -63.0296 -59.5171 178.9919 58.9071 51.4056 -70.1611 171.0102 -66.3895 172.0438 53.2151 171.5448 49.9781 -68.8506 173.3228 -67.1594 53.0981 -67.2713 52.2464 172.504 54.3315 173.8493 -65.8932 -169.8507 13.0003 -45.3566 137.4944 72.3639 -104.7851 -112.238 65.8027 121.8878 -60.0714 5.0078 -176.9515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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= 3963 LenP2D= 14111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.14D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00269 0.00307 0.00340 0.00593 0.01094 0.01986 0.02016 0.03996 0.04129 0.04404 0.04904 0.05127 0.05296 0.05389 0.05407 0.05463 0.05611 0.05657 0.05729 0.06090 0.07021 0.13887 0.14407 0.15415 0.15528 0.15993 0.16000 0.16002 0.16004 0.16016 0.16053 0.16078 0.16209 0.16336 0.18542 0.21310 0.23777 0.24703 0.25282 0.26751 0.27483 0.29187 0.29725 0.30488 0.30721 0.32822 0.33631 0.33813 0.33916 0.34029 0.34113 0.34185 0.34237 0.34389 0.35133 0.36599 0.41763 0.48410 0.48558 0.49705 0.89553 1.02088 RFO step: Lambda=-4.64576357D-08. 1 2 0.00038029 0.00000009 0.00000019 0.00000017 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 A37 A38 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 2.64949 1.88163 2.64522 1.88304 2.35584 2.36057 2.98523 2.93645 2.93805 2.93158 2.89888 2.89159 2.09248 2.08316 2.09228 2.08905 2.09013 2.08909 2.08823 2.08947 2.08310 2.08625 1.91238 1.90561 1.89313 1.88474 1.95756 1.89603 1.92174 1.90934 2.00923 1.96118 1.88056 1.89966 1.84836 1.85503 1.94503 1.94249 1.90939 1.89922 1.88572 1.87998 1.94987 1.95221 1.90972 1.88625 1.88691 1.87629 1.90536 1.94159 1.94617 1.88867 1.88889 1.89156 2.12491 1.91038 2.24739 2.13287 1.93578 2.21423 -0.03784 3.13519 0.01549 3.13196 -1.12991 2.96538 0.92771 3.10152 0.91363 -1.12404 0.99640 -1.19149 3.05403 1.09651 -1.02704 -3.10251 3.14103 1.01749 -1.05798 -1.05158 3.10806 1.03259 0.93710 -1.18004 3.02600 -1.11279 3.05326 0.97612 3.07211 0.95497 -1.12217 3.06438 -1.13573 0.97817 -1.10893 0.97415 3.08805 0.97355 3.05664 -1.11265 -3.09330 0.08258 -0.87387 2.30201 1.11426 -1.99305 -1.86590 1.24912 2.17074 -0.99742 0.18698 -2.98118 0.00000 0.00000 0.00003 0.00000 -0.00005 -0.00007 -0.00002 0.00002 0.00000 0.00000 -0.00006 -0.00008 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00011 0.00004 0.00015 0.00004 -0.00006 -0.00008 0.00002 0.00002 -0.00001 -0.00002 -0.00010 -0.00016 0.00005 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00014 -0.00012 0.00000 -0.00003 -0.00012 0.00004 0.00013 -0.00002 -0.00004 -0.00013 -0.00003 0.00013 0.00003 0.00006 0.00002 -0.00001 0.00006 0.00001 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00002 0.00002 -0.00007 0.00002 -0.00017 0.00007 0.00010 -0.00011 -0.00004 0.00015 -0.00012 -0.00007 -0.00010 0.00019 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00013 0.00011 0.00013 -0.00035 -0.00037 -0.00035 -0.00037 -0.00039 -0.00036 -0.00029 -0.00031 -0.00029 -0.00018 -0.00017 -0.00018 -0.00018 -0.00018 -0.00018 -0.00036 -0.00035 -0.00036 -0.00066 -0.00061 -0.00058 -0.00065 -0.00060 -0.00056 -0.00053 -0.00048 -0.00045 0.00059 0.00065 0.00048 0.00054 0.00063 0.00069 0.00000 0.00030 0.00006 0.00036 -0.00007 0.00024 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00013 -0.00014 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00008 -0.00008 0.00006 0.00009 -0.00007 -0.00004 0.00000 -0.00003 -0.00004 -0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00005 0.00005 -0.00001 0.00006 -0.00002 -0.00001 -0.00006 0.00001 0.00005 0.00004 0.00005 -0.00003 -0.00004 0.00003 0.00003 -0.00003 0.00009 -0.00009 0.00000 0.00003 -0.00004 0.00002 0.00006 0.00006 -0.00014 -0.00015 -0.00002 -0.00002 -0.00006 -0.00006 -0.00005 -0.00009 -0.00003 -0.00002 -0.00006 -0.00014 -0.00018 -0.00019 -0.00003 -0.00006 -0.00008 -0.00009 -0.00013 -0.00014 0.00004 0.00005 0.00005 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00006 -0.00002 -0.00005 -0.00001 -0.00009 -0.00024 -0.00025 -0.00027 -0.00027 -0.00023 -0.00024 0.00027 0.00026 0.00031 0.00030 0.00030 0.00029 0.00009 0.00002 0.00017 0.00001 -0.00007 -0.00011 0.00003 0.00002 -0.00001 0.00000 -0.00023 -0.00030 0.00005 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00021 -0.00020 0.00006 0.00005 -0.00019 0.00001 0.00013 -0.00006 -0.00008 -0.00015 -0.00001 0.00016 0.00001 0.00009 0.00002 -0.00005 0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00002 -0.00008 0.00000 0.00005 0.00006 0.00006 0.00002 -0.00006 0.00004 -0.00004 -0.00001 -0.00008 -0.00002 0.00010 -0.00008 -0.00008 0.00017 -0.00005 -0.00001 -0.00025 0.00004 0.00002 0.00000 -0.00002 -0.00005 -0.00007 -0.00009 0.00011 0.00009 0.00007 -0.00049 -0.00055 -0.00054 -0.00039 -0.00045 -0.00044 -0.00038 -0.00044 -0.00043 -0.00014 -0.00012 -0.00013 -0.00024 -0.00023 -0.00024 -0.00037 -0.00036 -0.00037 -0.00068 -0.00058 -0.00063 -0.00064 -0.00054 -0.00059 -0.00059 -0.00048 -0.00053 0.00035 0.00040 0.00021 0.00027 0.00039 0.00045 0.00027 0.00056 0.00037 0.00066 0.00023 0.00053 2.64958 1.88166 2.64539 1.88306 2.35577 2.36046 2.98526 2.93647 2.93803 2.93159 2.89865 2.89130 2.09253 2.08314 2.09225 2.08901 2.09010 2.08907 2.08820 2.08943 2.08309 2.08627 1.91216 1.90541 1.89319 1.88479 1.95736 1.89604 1.92188 1.90928 2.00915 1.96103 1.88055 1.89982 1.84837 1.85512 1.94504 1.94244 1.90940 1.89929 1.88567 1.88000 1.94987 1.95219 1.90964 1.88625 1.88696 1.87635 1.90542 1.94161 1.94611 1.88871 1.88885 1.89154 2.12482 1.91037 2.24749 2.13278 1.93570 2.21440 -0.03789 3.13518 0.01524 3.13200 -1.12989 2.96539 0.92769 3.10147 0.91357 -1.12413 0.99651 -1.19140 3.05409 1.09601 -1.02759 -3.10305 3.14064 1.01704 -1.05843 -1.05196 3.10763 1.03216 0.93696 -1.18017 3.02587 -1.11303 3.05303 0.97589 3.07174 0.95461 -1.12253 3.06370 -1.13630 0.97755 -1.10957 0.97362 3.08747 0.97297 3.05615 -1.11318 -3.09295 0.08298 -0.87366 2.30228 1.11465 -1.99260 -1.86563 1.24968 2.17110 -0.99676 0.18722 -2.98065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.001673 0.000380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.914757e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 22 11 23 10 11 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1.402 0.9957 1.3998 0.9965 1.2467 1.2492 1.5797 1.5539 1.5547 1.5513 1.534 1.5302 1.1073 1.1024 1.1072 1.1055 1.1061 1.1055 1.105 1.1057 1.1023 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 6 6 6 7 7 8 5 5 5 10 10 11 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 23 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 6 6 109.571 109.1834 108.4683 107.9875 112.1597 108.6345 110.1078 109.397 115.1204 112.3673 107.7481 108.8424 105.903 106.2855 111.4417 111.2966 109.4002 108.8174 108.0441 107.7151 111.7194 111.8534 109.4188 108.0741 108.1119 107.5038 109.1693 111.2449 111.5075 108.2127 108.2255 108.3782 121.7483 109.4567 128.7658 122.2043 110.9118 126.866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 23 23 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 12 12 5 5 10 10 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 6 4 6 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 2 4 2 4 2 -2.1678 179.6332 0.8874 179.4481 -64.7392 169.904 53.154 177.704 52.3472 -64.4028 57.0896 -68.2672 174.9827 62.8251 -58.8451 -177.7608 179.968 58.2977 -60.618 -60.2509 178.0788 59.1631 53.6918 -67.6114 173.3773 -63.7579 174.9389 55.9276 176.019 54.7158 -64.2955 175.5758 -65.0723 56.0452 -63.537 55.8149 176.9324 55.7806 175.1324 -63.75 -177.233 4.7314 -50.0691 131.8953 63.8422 -114.1934 -106.9083 71.5695 124.3742 -57.148 10.7133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,8,9,6,10,11,5,1,3,2,4/E:(1,2,3)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.377836 0.000000 2.234410 4.614778 0.000000 3.236870 2.241045 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0.21281 0.09869 -0.14524 -1.12262 -0.26574 -0.67142 0.75314 -1.27136 -0.34899 -0.46844 -0.24480 -0.63281 -0.15899 -0.41264 -0.43022 -0.17912 0.41987 0.41179 0.17974 -0.08272 -0.00332 0.10673 -0.04065 0.01318 -0.17970 0.16452 -0.21740 -0.44939 0.05823 0.45294 0.30923 0.18865 -0.02834 -0.04636 -0.02535 -0.05067 0.02041 0.02132 0.02840 0.00675 0.01176 -0.00211 0.00660 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 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 1.13230 0.85942 0.94930 0.88223 0.99531 1.22901 1.24223 0.20102 0.44728 0.47971 1.13233 0.85940 0.95196 0.88049 1.25408 1.04675 1.16168 0.50559 0.25441 0.37085 1.13245 0.85920 0.97388 0.83395 1.30493 1.06520 1.04356 0.43478 0.22843 0.31605 1.13245 0.85920 0.97511 0.82476 1.02772 1.23546 1.15023 0.34868 0.35728 0.27963 1.17440 0.81405 0.72985 0.46788 0.82134 0.87260 0.86797 0.02176 -0.02985 -0.04885 1.17425 0.81395 0.72403 0.64185 0.87924 0.84706 0.93572 0.05854 0.02938 0.15145 1.17421 0.81423 0.72358 0.71109 0.93209 0.87789 0.91767 0.23702 0.15182 0.21810 1.17422 0.81423 0.72502 0.71238 0.89656 0.90442 0.92463 0.18189 0.18566 0.23007 1.17418 0.81426 0.71990 0.72283 0.93274 0.94521 0.85794 0.22292 0.25417 0.12602 1.17458 0.81387 0.80780 0.22299 0.85532 0.85081 0.75845 0.09679 0.12987 0.15041 1.17458 0.81382 0.80856 0.22012 0.73946 0.91210 0.81174 0.16503 0.12580 0.07695 0.49381 0.21353 0.50901 0.22326 0.51641 0.27545 0.51349 0.26804 0.51488 0.25969 0.51596 0.25113 0.51325 0.26217 0.51439 0.27645 0.51100 0.23504 0.51046 0.23084 0.46928 0.14818 0.47147 0.15194 0.3144 0.4600 1.7403 1.8273 -58.4733 -66.2237 -68.7711 1.3825 -2.0777 1.8762 6.0160 -1.7343 -4.2817 1.3825 -2.0777 1.8762 -64.8492 59.6558 -8.9614 -10.5283 -5.7712 -2.4349 -8.4977 5.4062 20.2558 0.1059 -773.5058 -747.0568 -390.0000 64.1864 32.1083 1.0600 -6.9680 54.7758 -63.3484 -282.6994 -219.0365 -188.2606 -24.5751 -6.4859 4.0581 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:7,8,9,6,10,11,5,1,3,2,4/E:(1,2,3)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.458018 0.000000 2.315022 4.706089 0.000000 3.253284 2.320253 3.917103 0.000000 3.835158 3.446287 3.021765 3.241668 0.000000 2.398288 2.414508 2.510425 2.489036 1.579716 0.000000 4.391787 4.618921 3.136480 4.690560 1.553903 2.542702 0.000000 4.929125 3.291084 4.536996 3.631694 1.554747 2.535675 2.525030 0.000000 4.387443 4.352463 3.128797 3.245821 1.551327 2.598237 2.545330 2.534937 0.000000 1.402050 3.512544 1.246658 3.038611 2.627970 1.534021 3.125703 3.945907 3.123336 0.000000 2.759231 1.399791 3.579294 1.249160 2.583915 1.530165 3.914883 2.934859 3.179279 2.492153 0.000000 2.636456 2.363337 3.127506 3.306690 2.188156 1.107292 2.688121 2.774665 3.529464 2.123719 2.125503 0.000000 4.103362 5.144810 2.438913 4.961571 2.209563 2.816364 1.102359 3.502427 2.809396 2.810999 4.284313 3.057482 0.000000 4.531974 4.548288 3.704216 5.138181 2.211381 2.782817 1.107188 2.766518 3.519530 3.481464 4.154479 2.462254 1.796781 0.000000 5.453047 5.440581 4.007987 5.408848 2.185834 3.509760 1.105475 2.756175 2.770629 4.140350 4.743031 3.705796 1.786675 1.786844 0.000000 5.014212 3.085802 4.948228 4.112403 2.216601 2.738017 2.817862 1.106051 3.513347 4.212172 3.164050 2.521805 3.831810 2.604127 3.173376 0.000000 5.107463 2.959639 4.979122 3.092694 2.217867 2.856298 3.506558 1.105500 2.759911 4.277395 2.654479 3.255825 4.382213 3.814268 3.754355 1.790022 0.000000 5.892536 4.376862 5.177162 4.562074 2.186497 3.501786 2.717482 1.105044 2.800918 4.788444 3.992862 3.743951 3.744716 3.040986 2.483855 1.790082 1.782724 0.000000 5.461612 5.182249 4.042620 4.188902 2.180747 3.546745 2.803112 2.725300 1.105699 4.158289 4.131146 4.350319 3.189908 3.805652 2.572196 3.770324 3.011850 2.533803 0.000000 4.148977 4.945863 2.452770 3.646130 2.204779 2.900726 2.770416 3.506477 1.102329 2.848658 3.656522 3.860057 2.581609 3.807820 3.079668 4.381776 3.806954 3.784788 1.788739 0.000000 4.454528 4.056510 3.621757 2.536140 2.209348 2.833573 3.518378 2.825965 1.103994 3.410993 2.843554 3.857358 3.815162 4.385697 3.802003 3.824081 2.600141 3.230756 1.790232 1.789224 0.000000 0.995717 4.429619 2.394971 3.997306 4.585887 3.276181 4.991040 5.804035 4.964572 1.972936 3.682664 3.542074 4.505255 5.183229 6.028962 5.937820 6.009218 6.716242 6.028115 4.524206 5.061328 0.000000 4.077097 0.996464 5.453142 2.395801 4.240411 3.284426 5.522822 3.958415 4.941268 4.272579 1.966984 3.350792 6.052303 5.508893 6.292144 3.826762 3.381816 4.993961 5.747306 5.563052 4.445889 4.989768 0.000000 1.1973363 1.0879927 0.7488896 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= 134 134 134 134 134 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 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 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= 3956 LenP2D= 14043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.50D-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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.787021391428 -573.905636049301 -0.118614657873 -573.992178511072 -0.086542461771 -573.304520209889 0.687658301184 -574.085643810775 -0.781123600887 -574.141157485380 -0.055513674604 -574.148869838569 -0.007712353190 -574.149178723446 -0.000308884877 -574.149186458583 -0.000007735137 -574.149151439620 0.000035018963 -574.149151512569 -0.000000072949 -574.149151593022 -0.000000080453 -574.149151650012 -0.000000056990 -574.149151665452 -0.000000015440 -574.149151665712 -0.000000000260 -574.149151665739 -0.000000000027 -574.149151665741 -0.000000000001 -574.149151666 17 5.721447608998e+02 -2.713830263477e+03 8.831466091935e+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. 1.23680667e-01 1.80964936e-01 6.84687801e-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 -0.019473789 0.018303542 0.013177310 0.004370400 0.008213604 0.029005637 0.006693240 -0.058279637 -0.036814468 -0.018157859 0.024448012 -0.063433489 -0.005159466 0.001143441 0.004494324 0.017954440 -0.009321351 0.006053993 -0.001018238 -0.010111844 -0.002725855 0.005274694 0.002388011 -0.000231639 -0.003651598 -0.000442914 -0.011436635 -0.009037735 0.037110951 0.025894650 0.008718932 -0.018530497 0.048797307 -0.004207223 0.004309697 -0.014042659 -0.001338835 0.000162252 -0.000243827 0.001497253 0.001532660 0.008909315 0.005941816 0.000901099 -0.003362338 -0.000690307 -0.000151556 0.007224520 -0.002394924 0.005466060 -0.002358679 0.003972108 -0.003446611 -0.003115940 0.007497036 -0.001137132 -0.000984641 -0.001118117 -0.002493205 0.000296528 -0.000346963 0.003520673 0.000324210 0.004522272 -0.001466049 -0.001107259 0.000152862 -0.002119205 -0.004320365 0.063433489 0.016106487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.160534205016 -574.160580737139 -0.000046532122 -574.160579617979 0.000001119160 -574.160581171318 -0.000001553339 -574.160581240288 -0.000000068970 -574.160581253469 -0.000000013182 -574.160581253662 -0.000000000193 -574.160581253687 -0.000000000024 -574.160581253703 -0.000000000017 -574.160581254 9 5.715097765250e+02 -2.692721298180e+03 8.729743736470e+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 -18.822193 -18.820925 -18.782787 -18.776701 -10.054680 -10.050919 -9.947302 -9.933811 -9.888496 -9.883788 -9.874371 -1.032850 -1.025623 -0.951328 -0.947098 -0.770400 -0.698900 -0.623588 -0.614746 -0.599192 -0.559991 -0.488775 -0.473366 -0.454565 -0.432290 -0.420299 -0.414109 -0.400201 -0.379156 -0.376206 -0.371512 -0.351037 -0.346826 -0.335409 -0.330299 -0.317986 -0.297737 -0.292848 -0.291156 -0.288969 -0.282609 -0.245329 -0.239789 -0.071816 -0.059533 0.025100 0.035012 0.078232 0.105211 0.108738 0.119658 0.125982 0.131341 0.138151 0.140594 0.152194 0.157007 0.169538 0.175355 0.180192 0.199927 0.214341 0.231247 0.236042 0.243322 0.249079 0.261510 0.281073 0.283213 0.293857 0.301996 0.310690 0.337044 0.348538 0.372438 0.384308 0.394122 0.403012 0.424578 0.430274 0.464225 0.476873 0.489158 0.505359 0.509624 0.522828 0.547233 0.577682 0.599219 0.613193 0.634683 0.673669 0.698614 0.724565 0.757533 0.779465 0.799685 0.812061 0.837400 0.853581 0.863356 0.922292 0.951038 0.960338 0.989945 1.002764 1.028162 1.035597 1.074364 1.118073 1.144405 1.152771 1.175003 1.201857 1.219315 1.259756 1.290501 1.304951 1.385446 1.557105 1.646191 1.714042 1.745759 22.347444 22.467737 22.540137 22.639832 22.648639 22.655382 22.668813 41.435358 41.461877 41.534735 41.544301 29.115786 29.115843 29.116628 29.116722 15.957316 15.957049 15.954943 15.961626 15.956171 15.956138 15.955973 2.484817 2.539335 2.859290 2.857172 1.428736 1.522165 1.387481 1.330100 1.894735 1.780687 1.566861 1.551658 1.610243 1.922805 2.064036 1.782504 1.380069 1.396718 1.436270 1.679572 1.790764 1.833040 1.464055 1.269161 1.124333 1.411211 1.375023 1.386953 2.335014 2.331028 2.397626 2.397232 2.347565 2.331545 1.576854 1.575831 1.226204 1.338503 1.410516 1.476764 1.555815 1.888468 1.760999 1.309314 1.491736 1.147108 1.173023 1.176596 1.124202 1.479657 1.336126 1.901433 1.678806 1.574072 1.552060 1.719156 1.623954 1.447043 1.704308 1.271360 1.580141 1.876704 1.797771 1.931059 1.483074 1.533116 2.243162 2.458185 2.502374 3.038887 3.005770 2.266084 1.872084 2.126944 2.059833 2.019537 2.189453 2.500152 2.696881 2.194945 2.524172 2.604821 2.555738 2.726920 2.671554 2.926683 2.792818 2.893665 2.730902 3.077886 2.917517 2.961203 3.019925 2.984717 2.736842 3.017371 2.860267 2.782404 2.727304 2.671009 2.676194 2.638506 2.742121 2.702943 2.899411 2.836579 2.680034 3.042627 4.868150 4.859562 5.259033 5.229612 57.404772 57.398698 57.406073 57.397572 57.398987 57.398451 57.374663 105.856234 105.851106 105.839886 105.841526 5.715097765250D+02 PT1224.500S 2018-01-16T17:42:37.000+01:00 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 O O O O C C C C C C C H H H H H H H H H H H H -0.417810 -0.417523 -0.192424 -0.190509 0.308848 -0.255454 -0.757690 -0.749081 -0.770174 0.139113 0.151832 0.292661 0.267730 0.208146 0.218467 0.225432 0.232909 0.224583 0.209158 0.253963 0.258690 0.382540 0.376594 0.00000 -10.05092 -9.94730 -9.93381 -9.88850 -9.88379 -9.87437 -1.03285 -1.02562 -0.95133 -0.94710 -0.77040 -0.69890 -0.62359 -0.61475 -0.59919 -0.55999 -0.48877 -0.47337 -0.45457 -0.43229 -0.42030 -0.41411 -0.40020 -0.37916 -0.37621 -0.37151 -0.35104 -0.34683 -0.33541 -0.33030 -0.31799 -0.29774 -0.29285 -0.29116 -0.28897 -0.28261 -0.24533 -0.23979 -0.07182 -0.05953 0.02510 0.03501 0.07823 0.10521 0.10874 0.11966 0.12598 0.13134 0.13815 0.14059 0.15219 0.15701 0.16954 0.17535 0.18019 0.19993 0.21434 0.23125 0.23604 0.24332 0.24908 0.26151 0.28107 0.28321 0.29386 0.30200 0.31069 0.33704 0.34854 0.37244 0.38431 0.39412 0.40301 0.42458 0.43027 0.46422 0.47687 0.48916 0.50536 0.50962 0.52283 0.54723 0.57768 0.59922 0.61319 0.63468 0.67367 0.69861 0.72457 0.75753 0.77947 0.79969 0.81206 0.83740 0.85358 0.86336 0.92229 0.95104 0.96034 0.98995 1.00276 1.02816 1.03560 1.07436 1.11807 1.14440 1.15277 1.17500 1.20186 1.21931 1.25976 1.29050 1.30495 1.38545 1.55711 1.64619 1.71404 1.74576 22.34744 22.46774 22.54014 22.63983 22.64864 22.65538 22.66881 41.43536 41.46188 41.53474 41.54430 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 -18.82219 -18.82092 -18.78279 -18.77670 -10.05468 -10.05092 -9.94730 -9.93381 -9.88850 -9.88379 -9.87437 -1.03285 -1.02562 -0.95133 -0.94710 -0.77040 -0.69890 -0.62359 -0.61475 -0.59919 -0.55999 -0.48877 -0.47337 -0.45457 -0.43229 -0.42030 -0.41411 -0.40020 -0.37916 -0.37621 -0.37151 -0.35104 -0.34683 -0.33541 -0.33030 -0.31799 -0.29774 -0.29285 -0.29116 -0.28897 -0.28261 -0.24533 -0.23979 -0.07182 -0.05953 0.02510 0.03501 0.07823 0.10521 0.10874 0.11966 0.12598 0.13134 0.13815 0.14059 0.15219 0.15701 0.16954 0.17535 0.18019 0.19993 0.21434 0.23125 0.23604 0.24332 0.24908 0.26151 0.28107 0.28321 0.29386 0.30200 0.31069 0.33704 0.34854 0.37244 0.38431 0.39412 0.40301 0.42458 0.43027 0.46422 0.47687 0.48916 0.50536 0.50962 0.52283 0.54723 0.57768 0.59922 0.61319 0.63468 0.67367 0.69861 0.72457 0.75753 0.77947 0.79969 0.81206 0.83740 0.85358 0.86336 0.92229 0.95104 0.96034 0.98995 1.00276 1.02816 1.03560 1.07436 1.11807 1.14440 1.15277 1.17500 1.20186 1.21931 1.25976 1.29050 1.30495 1.38545 1.55711 1.64619 1.71404 1.74576 22.34744 22.46774 22.54014 22.63983 22.64864 22.65538 22.66881 41.43536 41.46188 41.53474 41.54430 0.58054 -0.00009 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08183 0.04535 0.08972 0.00860 0.01001 0.01495 -0.00373 0.00024 0.01272 0.00807 0.00283 0.00104 -0.00268 -0.02547 0.01477 0.02146 -0.00432 -0.01457 0.00023 0.02120 -0.03027 0.00530 -0.01825 0.00784 -0.00077 0.00951 0.00390 0.00005 0.00098 -0.00070 -0.00594 -0.00172 -0.00164 -0.00339 0.04164 -0.03391 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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 0.85935 0.95385 0.89453 1.00080 1.21881 1.22438 0.21694 0.44702 0.46586 1.13239 0.85933 0.95624 0.89246 1.25197 1.03635 1.15180 0.50015 0.24865 0.38254 1.13254 0.85913 0.97789 0.85492 1.29281 1.04250 1.04000 0.44169 0.25903 0.31547 1.13254 0.85913 0.97859 0.84796 1.02025 1.24972 1.10433 0.35160 0.38652 0.28625 1.17444 0.81405 0.72816 0.49262 0.81388 0.86328 0.86309 0.03527 -0.02009 -0.02666 1.17428 0.81394 0.72578 0.64485 0.87113 0.83470 0.94521 0.04820 0.02996 0.13415 1.17425 0.81425 0.72332 0.71595 0.92473 0.87081 0.91088 0.23054 0.15000 0.21082 1.17426 0.81425 0.72419 0.71547 0.88778 0.89850 0.91767 0.17676 0.18442 0.22259 1.17423 0.81427 0.72071 0.72149 0.92845 0.93993 0.84684 0.20712 0.25066 0.12615 1.17469 0.81389 0.80775 0.26037 0.84203 0.82163 0.75063 0.10773 0.13379 0.13931 1.17469 0.81383 0.80840 0.25590 0.72966 0.89170 0.79357 0.17183 0.12753 0.07526 0.50388 0.21220 0.50887 0.23142 0.51121 0.28685 0.51006 0.27710 0.51070 0.27058 0.51249 0.26045 0.51022 0.27173 0.51049 0.29038 0.50885 0.23681 0.50919 0.24541 0.47126 0.14525 0.47232 0.14789 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 -0.413922 -0.411864 -0.215996 -0.216873 0.261957 -0.222195 -0.725558 -0.715889 -0.729864 0.148176 0.157632 0.283920 0.259709 0.201939 0.212836 0.218724 0.227063 0.218055 0.199131 0.254339 0.245398 0.383495 0.379788 0.00000 2.25707822e-01 1.77634019e-01 7.61579765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5737 0.4515 1.9357 2.0688 -59.0756 -65.4985 -69.8807 1.5045 -3.1303 1.1184 5.7427 -0.6802 -5.0625 1.5045 -3.1303 1.1184 -59.9505 59.6536 -9.2103 -9.1409 -7.4401 -0.2709 -6.3143 4.7186 19.7780 0.9023 -807.8694 -737.6920 -413.9880 66.4697 28.3957 6.9533 -13.9027 61.7938 -69.3206 -291.3501 -229.5262 -196.6149 -28.7076 -8.2527 4.6557 0 -574.1605813 7.869E-9 2.776E-5 4.2695474,-0.5057209,-3.7638265,1.1185337,-2.3273265,0.8314824 C01 [X(C7H12O4)] 0.2257078 0.177634 0.7615798 @ -0.000003336 0.000024131 0.000005074 0.000005810 0.000002762 0.000047572 -0.000011315 0.000044617 0.000022146 0.000017628 -0.000018193 0.000074082 -0.000003419 0.000003173 0.000021655 -0.000094640 0.000056843 -0.000029009 0.000004629 -0.000026958 0.000014970 0.000020901 0.000006355 0.000008564 0.000006754 0.000002201 -0.000007612 0.000062225 -0.000020270 -0.000034595 0.000040534 -0.000050285 -0.000116978 -0.000002226 -0.000011759 0.000015500 -0.000003684 0.000000133 -0.000009315 -0.000009004 -0.000002583 -0.000012889 -0.000020507 -0.000006362 0.000000550 -0.000005840 -0.000010408 -0.000002450 0.000004401 -0.000010615 0.000012318 -0.000011846 -0.000013674 0.000007861 -0.000007823 0.000008993 0.000006957 0.000002714 0.000012130 -0.000002182 0.000003540 0.000011148 0.000003001 -0.000001132 0.000002038 -0.000021043 0.000005637 -0.000003419 -0.000004177 148.0725 AuxInfo=1/0/N:7,8,9,6,10,11,5,1,3,2,4/E:(1,2,3)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242752 EM64L-G09RevD.01 16-Jan-2018 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:7,8,9,6,10,11,5,1,3,2,4/E:(1,2,3)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8783.inp" -scrdir="/scratch/" chk=000242752-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 000242752 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| 0.000192 0.000062 0.035032 0.011891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.711412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.0765931844 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:7,8,9,6,10,11,5,1,3,2,4/E:(1,2,3)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.458018 0.000000 2.315022 4.706088 0.000000 3.253284 2.320252 3.917103 0.000000 3.835158 3.446288 3.021765 3.241668 0.000000 2.398288 2.414509 2.510423 2.489036 1.579716 0.000000 4.391787 4.618922 3.136480 4.690561 1.553903 2.542702 0.000000 4.929125 3.291085 4.536996 3.631695 1.554747 2.535676 2.525030 0.000000 4.387442 4.352464 3.128797 3.245821 1.551327 2.598237 2.545329 2.534937 0.000000 1.402049 3.512544 1.246658 3.038611 2.627970 1.534020 3.125704 3.945908 3.123337 0.000000 2.759230 1.399792 3.579294 1.249159 2.583915 1.530165 3.914883 2.934859 3.179279 2.492152 0.000000 2.636456 2.363337 3.127506 3.306690 2.188156 1.107292 2.688122 2.774665 3.529464 2.123719 2.125503 0.000000 4.103363 5.144811 2.438913 4.961571 2.209563 2.816364 1.102358 3.502427 2.809396 2.811000 4.284313 3.057483 0.000000 4.531974 4.548288 3.704215 5.138181 2.211381 2.782817 1.107188 2.766518 3.519529 3.481464 4.154478 2.462254 1.796781 0.000000 5.453047 5.440581 4.007986 5.408848 2.185835 3.509760 1.105475 2.756175 2.770628 4.140350 4.743031 3.705797 1.786674 1.786844 0.000000 5.014212 3.085802 4.948228 4.112403 2.216601 2.738018 2.817862 1.106051 3.513347 4.212172 3.164050 2.521805 3.831810 2.604127 3.173377 0.000000 5.107463 2.959639 4.979122 3.092694 2.217867 2.856299 3.506558 1.105500 2.759910 4.277395 2.654479 3.255826 4.382213 3.814268 3.754355 1.790023 0.000000 5.892536 4.376862 5.177162 4.562074 2.186497 3.501786 2.717482 1.105044 2.800917 4.788444 3.992862 3.743951 3.744716 3.040986 2.483855 1.790082 1.782724 0.000000 5.461612 5.182249 4.042620 4.188903 2.180747 3.546744 2.803112 2.725300 1.105698 4.158289 4.131146 4.350319 3.189908 3.805651 2.572196 3.770324 3.011850 2.533803 0.000000 4.148977 4.945864 2.452770 3.646131 2.204779 2.900726 2.770416 3.506477 1.102330 2.848658 3.656522 3.860057 2.581610 3.807820 3.079668 4.381777 3.806954 3.784788 1.788739 0.000000 4.454527 4.056510 3.621756 2.536140 2.209348 2.833573 3.518378 2.825965 1.103995 3.410993 2.843553 3.857358 3.815162 4.385697 3.802004 3.824081 2.600140 3.230757 1.790232 1.789224 0.000000 0.995717 4.429619 2.394971 3.997306 4.585886 3.276180 4.991040 5.804035 4.964572 1.972936 3.682664 3.542074 4.505255 5.183228 6.028961 5.937820 6.009218 6.716242 6.028115 4.524206 5.061327 0.000000 4.077096 0.996463 5.453141 2.395800 4.240411 3.284426 5.522822 3.958416 4.941268 4.272578 1.966984 3.350792 6.052303 5.508893 6.292144 3.826762 3.381816 4.993962 5.747305 5.563052 4.445888 4.989768 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:7,8,9,6,10,11,5,1,3,2,4/E:(1,2,3)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1973365 1.0879927 0.7488895 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= 3956 LenP2D= 14043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.50D-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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.793344850691 -573.902171283431 -0.108826432740 -573.948462923007 -0.046291639576 -573.389034637966 0.559428285041 -574.123330763537 -0.734296125571 -574.157784600386 -0.034453836850 -574.160278523213 -0.002493922827 -574.160395436287 -0.000116913074 -574.160420298758 -0.000024862471 -574.160425148269 -0.000004849511 -574.160586983330 -0.000161835061 -574.160587266537 -0.000000283208 -574.160587219172 0.000000047366 -574.160587291087 -0.000000071916 -574.160587302495 -0.000000011408 -574.160587302860 -0.000000000364 -574.160587302907 -0.000000000047 -574.160587302915 -0.000000000008 -574.160587302917 -0.000000000003 -574.160587303 19 5.715097857150e+02 -2.692721241514e+03 8.729742753113e+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= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147443. 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= 9.52D+01 3.40D+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= 4.93D+01 2.11D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 1.11D-01 4.42D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 5.84D-05 6.28D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 5.12D-09 8.71D-06. 5 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 5.43D-13 8.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.757 4.033 91.065 0.692 3.557 77.465 146.748 18.311 149.742 4.957 16.426 149.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.900S 2018-01-16T17:46:17.000+01:00 -18.82219 -18.82093 -18.78280 -18.77670 -10.05468 -10.05092 -9.94729 -9.93381 -9.88849 -9.88379 -9.87437 -1.03285 -1.02563 -0.95133 -0.94710 -0.77040 -0.69890 -0.62358 -0.61475 -0.59919 -0.55999 -0.48878 -0.47337 -0.45456 -0.43229 -0.42030 -0.41411 -0.40021 -0.37916 -0.37621 -0.37151 -0.35104 -0.34683 -0.33541 -0.33030 -0.31799 -0.29774 -0.29284 -0.29116 -0.28897 -0.28261 -0.24533 -0.23979 -0.07182 -0.05953 0.02510 0.03501 0.07823 0.10522 0.10874 0.11966 0.12598 0.13134 0.13815 0.14059 0.15219 0.15701 0.16953 0.17534 0.18019 0.19993 0.21434 0.23124 0.23602 0.24332 0.24907 0.26150 0.28106 0.28321 0.29386 0.30199 0.31069 0.33702 0.34856 0.37243 0.38431 0.39410 0.40301 0.42458 0.43026 0.46422 0.47688 0.48915 0.50537 0.50962 0.52284 0.54724 0.57767 0.59921 0.61319 0.63467 0.67367 0.69861 0.72454 0.75754 0.77948 0.79967 0.81207 0.83739 0.85357 0.86335 0.92232 0.95103 0.96034 0.98991 1.00277 1.02817 1.03560 1.07438 1.11807 1.14441 1.15277 1.17500 1.20185 1.21931 1.25975 1.29050 1.30494 1.38546 1.55709 1.64616 1.71405 1.74576 22.34744 22.46773 22.54014 22.63984 22.64864 22.65538 22.66881 41.43535 41.46187 41.53473 41.54430 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 -0.413910 -0.411877 -0.215988 -0.216830 0.261802 -0.221831 -0.725577 -0.715801 -0.730061 0.148104 0.157518 0.283821 0.259713 0.201959 0.212859 0.218687 0.227060 0.218059 0.199194 0.254369 0.245438 0.383482 0.379810 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 -0.030428 -0.032067 -0.215988 -0.216830 0.261802 0.061989 -0.051046 -0.051995 -0.031060 0.148104 0.157518 0.00000 -7.37447205e-02 -3.80610198e-01 -7.15626136e-01 9.27568208e+01 4.03305993e+00 9.10654095e+01 6.91640124e-01 3.55714377e+00 7.74649136e+01 -17.4379 -13.1333 0.0006 0.0010 0.0010 8.6990 33.4515 68.0714 92.7455 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 33.2532 68.0598 92.6754 151.8860 171.3584 190.7737 203.4178 249.9291 257.2468 296.0945 306.6681 323.0654 374.9403 390.6828 405.1590 473.9842 511.1916 579.3265 605.8526 623.5601 661.7141 712.1670 785.0785 856.0190 925.4115 930.0654 932.1217 948.1306 956.4993 1025.1279 1032.5199 1053.5866 1062.7365 1179.8036 1214.9433 1232.7881 1238.1235 1268.9262 1306.2000 1328.2823 1377.8775 1380.7120 1406.8142 1457.1957 1466.0998 1474.7248 1480.3298 1489.1400 1504.4723 1655.3785 1671.9960 2974.1650 2977.7337 2990.2337 3015.6096 3065.4260 3071.7087 3077.4195 3083.3728 3100.6585 3104.9006 3504.2378 3513.6061 7.3039 8.9548 3.2346 6.0390 4.2861 3.2223 1.1605 1.1012 1.1338 2.6450 2.6679 3.6307 6.6701 2.5662 2.7007 2.6637 2.5660 2.7157 1.8663 1.7248 2.3406 4.2966 3.6498 3.8698 4.0512 1.7248 1.8077 1.8667 1.6338 1.5670 1.6223 2.0068 1.9197 1.6874 1.6761 2.4389 2.3293 2.1863 1.8913 2.0380 1.1903 1.1894 1.2075 1.0478 1.0525 1.0483 1.0566 1.0549 1.0563 8.1273 9.2424 1.0357 1.0366 1.0363 1.0819 1.0987 1.0996 1.0995 1.0983 1.0991 1.0995 1.0638 1.0641 0.0048 0.0244 0.0164 0.0821 0.0742 0.0691 0.0283 0.0405 0.0442 0.1366 0.1478 0.2233 0.5525 0.2308 0.2612 0.3526 0.3951 0.5370 0.4036 0.3951 0.6038 1.2839 1.3254 1.6707 2.0441 0.8790 0.9254 0.9887 0.8807 0.9703 1.0190 1.3125 1.2774 1.3838 1.4577 2.1838 2.1038 2.0741 1.9012 2.1185 1.3315 1.3360 1.4080 1.3109 1.3329 1.3432 1.3641 1.3783 1.4087 13.1217 15.2232 5.3979 5.4157 5.4597 5.7969 6.0831 6.1130 6.1349 6.1521 6.2258 6.2448 7.6969 7.7400 0.8649 1.7360 0.6051 0.1227 1.5768 1.8225 0.0341 0.1530 0.1966 1.7753 1.1579 6.5173 1.3810 0.1167 1.3637 2.8934 26.6172 20.4731 109.7241 111.1294 111.5949 10.6233 1.0806 3.1978 19.7848 4.6749 2.4768 35.0372 26.0646 91.6170 44.0607 133.8869 224.2617 32.9834 4.5361 39.7931 6.5390 12.1284 46.2742 78.3163 29.6928 24.5099 15.2242 0.6259 3.6498 1.2657 17.5569 11.9857 24.5466 162.6197 239.1962 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