Gaussian 09 GINC-KIMIK2028 CBGUSER 000242031 EM64L-G09RevD.01 18-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 180.11589999999995 0 1 AuxInfo=1/0/N:9,6,14,12,13,10,11,7,5,4,8,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:28OOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s7;s7;s10;s11;s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28868.inp" -scrdir="/scratch/" chk=000242031.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 000242031 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 5 24 8 28 8 5 7 8 15 6 16 9 17 18 10 11 19 20 21 12 22 13 23 14 25 14 26 27 1.4291 0.9775 1.3769 0.9949 1.2064 1.5598 1.5103 1.5148 1.1241 1.5342 1.1166 1.5245 1.1068 1.1104 1.4031 1.4027 1.0955 1.0992 1.0969 1.3966 1.0936 1.3978 1.0884 1.3989 1.0896 1.3983 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 8 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 9 9 17 4 4 10 2 2 3 6 6 6 19 19 20 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 28 7 8 15 8 15 15 4 6 16 6 16 16 9 17 18 17 18 18 10 11 11 3 4 4 19 20 21 20 21 21 12 22 22 13 23 23 14 25 25 14 26 26 13 27 27 111.8615 112.755 111.4593 109.0617 108.4655 109.9609 109.8916 107.9184 108.3693 111.2345 102.1661 111.64 110.6495 112.3389 110.9352 110.4812 109.7732 110.0856 109.9067 105.5214 120.5994 119.5511 119.8445 120.1473 109.155 130.6915 111.4069 111.285 111.7213 107.8004 107.4834 106.9144 119.9555 119.9343 120.1007 119.8991 120.4045 119.6959 120.2088 119.7566 120.0344 120.2328 119.7908 119.9762 119.8581 120.0615 120.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 24 24 24 28 28 7 7 7 8 8 8 15 15 15 5 5 8 8 15 15 5 5 7 7 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 7 7 22 22 7 7 23 23 10 10 25 25 11 11 26 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 6 16 3 4 1 6 16 1 6 16 1 6 16 10 11 10 11 10 11 2 3 2 3 2 3 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 -72.9703 50.1162 170.1763 1.7786 -179.0307 -178.8918 58.2672 -67.6412 -57.2967 179.8623 53.9539 59.9976 -62.8434 171.2482 69.1941 -109.9872 -51.8776 128.9411 -170.5309 10.2878 120.4135 -60.5095 -117.0865 61.9905 2.7733 -178.1497 61.3894 -60.9819 -176.9473 -177.4198 60.209 -55.7565 -52.4462 -174.8174 69.2172 -171.7409 -51.4015 68.0251 -49.1401 71.1993 -169.3741 66.674 -172.9866 -53.56 -178.8626 2.2517 0.3163 -178.5694 178.8566 -1.4107 -0.3309 179.4017 -0.0283 -179.8411 178.8556 -0.9572 0.0577 179.9063 -179.6768 0.1717 -0.2453 179.9951 179.567 -0.1926 0.2305 179.99 -179.6178 0.1418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5949 LenP2D= 20284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.98D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00314 0.00352 0.00545 0.00643 0.00992 0.01566 0.01999 0.02073 0.02084 0.02097 0.02106 0.02110 0.02114 0.02117 0.02121 0.03583 0.03922 0.04143 0.04695 0.04826 0.05076 0.05560 0.05619 0.05820 0.06296 0.07679 0.08323 0.12200 0.14264 0.15897 0.15983 0.15997 0.16000 0.16000 0.16001 0.16004 0.16021 0.16298 0.17370 0.17686 0.18522 0.20278 0.21984 0.21996 0.22024 0.22560 0.23691 0.25369 0.26300 0.27200 0.29091 0.30108 0.31319 0.31898 0.32415 0.32611 0.32877 0.33277 0.33822 0.34140 0.34426 0.34614 0.34879 0.34939 0.34990 0.35640 0.36882 0.41704 0.42048 0.45350 0.45787 0.45964 0.46675 0.47988 0.49516 0.51591 0.92108 RFO step: Lambda=-8.15424006D-08. 1 2 3 0.00123204 0.00000115 0.00000000 0.00000095 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.79227 1.87555 2.64747 1.88289 2.36022 2.96380 2.89232 2.88493 2.08997 2.91225 2.08673 2.91562 2.10103 2.09025 2.68240 2.67875 2.08800 2.08633 2.08963 2.66905 2.06978 2.67071 2.07315 2.67313 2.07084 2.67141 2.07081 2.07064 1.89429 1.90319 1.96694 1.87757 1.88572 1.95123 1.90462 1.87442 1.90671 1.94667 1.80294 1.96739 1.90025 1.93236 1.96139 1.89742 1.90356 1.92124 1.91988 1.85725 2.11623 2.08970 2.07686 2.13156 1.93937 2.21225 1.93814 1.93447 1.93443 1.89395 1.88240 1.87842 2.09930 2.08596 2.09760 2.10661 2.08702 2.08954 2.10189 2.08803 2.09325 2.09503 2.09181 2.09634 2.08666 2.09878 2.09774 -1.15629 1.03033 3.10642 0.02174 -3.11536 -3.03298 1.07564 -1.07571 -0.87418 -3.04875 1.08308 1.14447 -1.03009 3.10174 1.16842 -1.94265 -0.94900 2.22311 -3.01989 0.15222 2.02341 -1.11343 -2.09144 1.05491 -0.00269 -3.13953 1.06126 -1.06989 -3.08820 -3.06942 1.08262 -0.93569 -0.93603 -3.06718 1.19770 -3.05936 -0.95277 1.13183 -0.94178 1.16481 -3.03378 1.09937 -3.07722 -0.99263 -3.10601 0.06319 0.00529 -3.10870 3.10672 -0.03891 -0.00505 3.13251 -0.00063 -3.13771 3.11318 -0.02390 0.00012 3.13896 -3.13743 0.00141 -0.00435 -3.14086 3.13272 -0.00379 0.00459 3.14111 -3.13424 0.00227 -0.00009 0.00000 0.00008 0.00003 0.00003 0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00005 0.00039 0.00007 0.00002 0.00019 -0.00022 0.00010 0.00000 0.00017 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00031 0.00002 -0.00026 0.00005 0.00013 0.00015 -0.00010 0.00011 0.00017 0.00030 -0.00022 -0.00020 -0.00012 -0.00005 0.00003 -0.00018 0.00006 0.00004 0.00010 0.00007 -0.00003 -0.00004 -0.00014 -0.00004 0.00018 -0.00001 -0.00008 0.00002 -0.00002 0.00000 0.00010 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00006 0.00013 0.00015 0.00067 0.00052 0.00098 0.00066 0.00052 0.00097 0.00044 0.00030 0.00075 0.00027 0.00033 0.00050 0.00055 0.00044 0.00050 -0.00099 -0.00097 -0.00107 -0.00105 -0.00087 -0.00085 0.00029 0.00023 0.00019 0.00040 0.00034 0.00030 -0.00010 -0.00017 -0.00021 0.00136 0.00127 0.00136 0.00141 0.00132 0.00140 0.00159 0.00150 0.00159 -0.00001 0.00008 -0.00007 0.00002 0.00000 -0.00011 0.00005 -0.00006 0.00006 0.00007 -0.00003 -0.00002 -0.00003 0.00000 0.00008 0.00011 -0.00004 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00013 -0.00004 0.00002 0.00001 -0.00002 0.00020 -0.00006 -0.00016 0.00001 -0.00007 -0.00002 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00011 -0.00004 0.00002 -0.00010 0.00017 -0.00005 0.00000 0.00017 -0.00013 -0.00013 -0.00004 0.00010 0.00004 -0.00006 -0.00009 0.00009 -0.00010 0.00011 0.00006 0.00003 -0.00002 -0.00001 -0.00015 0.00000 0.00014 0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00025 -0.00035 0.00015 0.00029 0.00013 0.00020 0.00011 0.00033 0.00041 0.00032 0.00029 0.00037 0.00027 0.00004 0.00001 -0.00009 -0.00011 -0.00016 -0.00018 -0.00129 -0.00114 -0.00121 -0.00106 -0.00118 -0.00103 -0.00042 -0.00020 -0.00026 -0.00033 -0.00010 -0.00017 -0.00021 0.00002 -0.00005 0.00040 0.00035 0.00039 0.00018 0.00013 0.00016 0.00025 0.00021 0.00024 0.00015 0.00002 0.00017 0.00004 -0.00015 0.00000 -0.00017 -0.00002 -0.00009 -0.00011 0.00003 0.00002 0.00011 0.00007 -0.00005 -0.00008 0.00002 0.00004 0.00003 0.00005 -0.00003 -0.00004 0.00001 -0.00001 -0.00049 0.00001 0.00041 0.00008 0.00000 0.00039 -0.00027 -0.00006 0.00002 0.00010 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00006 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00043 -0.00002 -0.00024 -0.00006 0.00030 0.00009 -0.00010 0.00028 0.00004 0.00017 -0.00026 -0.00010 -0.00009 -0.00011 -0.00006 -0.00009 -0.00004 0.00015 0.00016 0.00010 -0.00005 -0.00005 -0.00029 -0.00004 0.00032 0.00001 -0.00014 -0.00001 -0.00004 0.00001 0.00018 0.00001 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00020 -0.00030 -0.00029 0.00028 0.00044 0.00080 0.00073 0.00109 0.00100 0.00092 0.00129 0.00073 0.00066 0.00102 0.00031 0.00034 0.00041 0.00045 0.00029 0.00032 -0.00228 -0.00211 -0.00228 -0.00211 -0.00205 -0.00188 -0.00013 0.00003 -0.00008 0.00007 0.00023 0.00012 -0.00031 -0.00015 -0.00026 0.00176 0.00162 0.00174 0.00158 0.00144 0.00156 0.00185 0.00171 0.00183 0.00013 0.00010 0.00010 0.00006 -0.00016 -0.00011 -0.00012 -0.00008 -0.00003 -0.00003 0.00001 0.00000 0.00008 0.00007 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 2.79178 1.87556 2.64788 1.88297 2.36022 2.96419 2.89205 2.88487 2.08999 2.91235 2.08673 2.91564 2.10099 2.09024 2.68238 2.67878 2.08799 2.08635 2.08959 2.66902 2.06978 2.67065 2.07316 2.67309 2.07084 2.67140 2.07080 2.07063 1.89436 1.90276 1.96691 1.87733 1.88567 1.95153 1.90472 1.87432 1.90699 1.94671 1.80311 1.96712 1.90015 1.93228 1.96128 1.89736 1.90346 1.92121 1.92003 1.85742 2.11633 2.08965 2.07680 2.13128 1.93933 2.21257 1.93815 1.93433 1.93441 1.89391 1.88241 1.87860 2.09930 2.08595 2.09760 2.10666 2.08697 2.08955 2.10193 2.08799 2.09326 2.09502 2.09180 2.09636 2.08664 2.09879 2.09775 -1.15649 1.03003 3.10614 0.02202 -3.11492 -3.03218 1.07637 -1.07462 -0.87318 -3.04782 1.08437 1.14521 -1.02943 3.10276 1.16873 -1.94231 -0.94859 2.22356 -3.01960 0.15255 2.02113 -1.11553 -2.09372 1.05280 -0.00474 -3.14140 1.06113 -1.06986 -3.08827 -3.06935 1.08285 -0.93557 -0.93634 -3.06733 1.19744 -3.05760 -0.95114 1.13357 -0.94020 1.16626 -3.03221 1.10121 -3.07551 -0.99080 -3.10587 0.06329 0.00539 -3.10864 3.10656 -0.03902 -0.00517 3.13243 -0.00065 -3.13774 3.11319 -0.02390 0.00020 3.13903 -3.13740 0.00143 -0.00437 -3.14086 3.13270 -0.00379 0.00459 3.14109 -3.13424 0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.006152 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511874e-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 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 5 24 8 28 8 5 7 8 15 6 16 9 17 18 10 11 19 20 21 12 22 13 23 14 25 14 26 27 1.4776 0.9925 1.401 0.9964 1.249 1.5684 1.5306 1.5266 1.106 1.5411 1.1043 1.5429 1.1118 1.1061 1.4195 1.4175 1.1049 1.104 1.1058 1.4124 1.0953 1.4133 1.0971 1.4146 1.0958 1.4136 1.0958 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 8 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 9 9 17 4 4 10 2 2 3 6 6 6 19 19 20 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 28 7 8 15 8 15 15 4 6 16 6 16 16 9 17 18 17 18 18 10 11 11 3 4 4 19 20 21 20 21 21 12 22 22 13 23 23 14 25 25 14 26 26 13 27 27 108.5348 109.0445 112.6972 107.5769 108.0439 111.7973 109.1268 107.3962 109.2462 111.5362 103.3011 112.7229 108.8765 110.7162 112.3791 108.7142 109.0658 110.0792 110.001 106.4128 121.2511 119.7311 118.9952 122.1294 111.1175 126.7525 111.0471 110.837 110.8345 108.5153 107.8533 107.6254 120.2808 119.5165 120.1838 120.7001 119.5777 119.7218 120.4297 119.6352 119.9346 120.0365 119.8517 120.1116 119.5566 120.2511 120.1917 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 24 24 24 28 28 7 7 7 8 8 8 15 15 15 5 5 8 8 15 15 5 5 7 7 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 7 7 22 22 7 7 23 23 10 10 25 25 11 11 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 6 16 3 4 1 6 16 1 6 16 1 6 16 10 11 10 11 10 11 2 3 2 3 2 3 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 -66.2507 59.0335 177.985 1.2453 -178.497 -173.7767 61.6298 -61.6339 -50.0868 -174.6803 62.0561 65.5736 -59.0199 177.7164 66.9457 -111.3057 -54.3736 127.375 -173.0268 8.7218 115.933 -63.7946 -119.8306 60.4418 -0.1541 -179.8817 60.8058 -61.3002 -176.9406 -175.8646 62.0293 -53.6111 -53.6306 -175.7366 68.6229 -175.2885 -54.5895 64.849 -53.9602 66.7388 -173.8226 62.9891 -176.3118 -56.8733 -177.961 3.6205 0.3029 -178.1155 178.0018 -2.2294 -0.2891 179.4798 -0.0358 -179.7773 178.372 -1.3694 0.0067 179.8491 -179.7618 0.0806 -0.2492 -179.9579 179.4915 -0.2172 0.2633 179.9722 -179.5787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,7,5,4,8,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:28OOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s7;s7;s10;s11;s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.399169 0.000000 3.426017 2.240430 0.000000 2.424901 2.357806 2.476451 0.000000 1.429060 3.455044 3.095606 1.559808 0.000000 2.446226 4.709843 4.548397 2.559616 1.534171 0.000000 3.767547 3.398465 3.093103 1.510293 2.537253 3.012138 0.000000 2.839976 1.376892 1.206351 1.514812 2.504193 3.877223 2.477430 0.000000 2.954147 5.904647 5.499128 3.911325 2.519759 1.524504 4.401878 5.023348 0.000000 4.464859 4.144323 3.043054 2.531222 3.183298 3.757476 1.403109 2.979819 4.880267 0.000000 4.714034 4.199162 4.385033 2.517572 3.534872 3.512502 1.402686 3.618602 4.966213 2.427984 0.000000 5.795949 5.369361 4.310395 3.812141 4.450078 4.725878 2.424105 4.304649 5.781463 1.396631 2.798544 0.000000 5.990140 5.412491 5.340807 3.803725 4.707768 4.534474 2.424078 4.768527 5.854271 2.797731 1.397821 2.420664 0.000000 6.449143 5.910122 5.313931 4.311205 5.082881 5.056365 2.801091 5.048673 6.217598 2.423510 2.424333 1.398860 1.398284 0.000000 2.670006 2.324661 3.308133 1.124078 2.192542 2.817941 2.167899 2.146150 4.232195 3.448273 2.597699 4.589104 3.992299 4.807601 0.000000 1.990384 3.909285 2.848489 2.215459 1.116618 2.214214 2.868913 2.715740 2.750992 2.997110 4.076646 4.248411 5.066243 5.138463 3.124911 0.000000 2.730985 4.743121 5.082202 2.813656 2.183334 1.106796 3.377122 4.200758 2.169802 4.410251 3.542360 5.341594 4.653533 5.445351 2.612291 3.126931 0.000000 3.396785 5.104704 4.772422 2.768447 2.176970 1.110376 2.613936 4.166125 2.170206 3.218005 2.915078 3.933152 3.690243 4.136057 3.138618 2.615579 1.765126 0.000000 3.904062 6.778725 6.515464 4.727946 3.478384 2.177899 5.075531 5.964299 1.095464 5.614358 5.390567 6.359901 6.164035 6.609648 4.900270 3.803046 2.458453 2.566713 0.000000 2.578596 5.865261 5.573284 4.201495 2.716685 2.179221 5.001778 5.111947 1.099214 5.535782 5.672994 6.580153 6.696104 7.099672 4.443083 2.961046 2.598082 3.091772 1.773283 0.000000 3.442984 6.296092 5.488724 4.268298 2.853475 2.182870 4.575010 5.238707 1.096858 4.730747 5.287062 5.544771 6.025197 6.140460 4.825365 2.643028 3.088613 2.488724 1.767799 1.764352 0.000000 4.244012 4.075516 2.435663 2.740680 3.121531 3.995161 2.167010 2.769717 4.913993 1.093561 3.418983 2.162962 3.891148 3.414710 3.815161 2.603942 4.789939 3.666230 5.782867 5.432658 4.622287 0.000000 4.703394 4.188024 4.874001 2.724474 3.735796 3.571527 2.167332 3.905167 5.058854 3.417428 1.088364 3.886869 2.155405 3.407751 2.334075 4.513694 3.260657 3.174286 5.382189 5.675615 5.586467 4.322108 0.000000 0.977482 3.542528 4.104800 2.728945 2.009472 2.592403 4.106448 3.304936 3.163350 5.031255 4.814817 6.321405 6.151816 6.801106 2.557074 2.842556 2.461994 3.610618 3.924316 2.722717 3.899757 4.972515 4.580149 0.000000 6.500742 6.115253 4.747673 4.685428 5.185703 5.521164 3.410501 4.986287 6.411429 2.155983 3.888106 1.089571 3.408739 2.160952 5.555277 4.780113 6.246008 4.737490 7.011604 7.203698 6.008603 2.485898 4.976421 7.122676 0.000000 6.806916 6.182984 6.343941 4.673302 5.575937 5.227291 3.410338 5.688408 6.527564 3.886834 2.157037 3.408009 1.089109 2.159431 4.663264 6.033897 5.173754 4.375252 6.692471 7.391158 6.781702 4.980220 2.478102 6.853309 4.308880 0.000000 7.514750 6.946269 6.302995 5.399735 6.132463 6.017408 3.889641 6.102774 7.098126 3.409471 3.410469 2.160396 2.160073 1.088550 5.873945 6.139932 6.401243 5.033124 7.408457 8.031370 6.960978 4.312779 4.305231 7.868333 2.489500 2.488038 0.000000 4.059179 0.994852 2.371084 3.258272 4.249672 5.599197 4.213122 1.986257 6.711711 4.758102 5.067013 5.950146 6.200035 6.583969 3.318530 4.542209 5.688112 6.008838 7.633494 6.599698 7.035199 4.539186 5.113799 4.266664 6.587105 6.985796 7.584993 0.000000 0.8303859 0.5451977 0.4022954 -9.92529 -9.91901 -9.90653 -9.90611 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0.91032 0.91786 0.92578 0.96584 0.97569 1.01613 1.03751 1.04306 1.05376 1.07442 1.09231 1.10082 1.11016 1.14348 1.15130 1.17952 1.21129 1.23558 1.26324 1.32742 1.35293 1.42980 1.51899 1.61909 1.68657 1.76576 22.30417 22.45544 22.51856 22.55370 22.56091 22.60607 22.65086 22.66690 22.68830 22.70180 22.79588 41.45743 41.51436 41.56347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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4.743395 5.250283 5.651021 3.445858 5.118747 6.523609 2.174029 3.914682 1.095842 3.437770 2.179202 5.588218 4.764866 6.410748 4.899415 7.109243 7.326160 6.080446 2.505055 5.011722 7.175420 0.000000 6.966868 6.332667 6.408710 4.726521 5.663579 5.392565 3.449834 5.770986 6.697462 3.923076 2.177140 3.439098 1.095825 2.180268 4.693295 6.030233 5.410224 4.518762 6.859060 7.568790 6.914153 5.018026 2.502645 6.983295 4.346482 0.000000 7.651995 7.147840 6.393134 5.470267 6.224807 6.188596 3.940335 6.230773 7.259119 3.446339 3.442610 2.182510 2.181052 1.095734 5.918136 6.138100 6.631343 5.216922 7.557987 8.199480 7.083677 4.350914 4.346468 7.981400 2.513424 2.514449 0.000000 3.930778 0.996384 2.393252 3.282923 4.207159 5.571725 4.291677 1.966342 6.685205 4.874181 5.168909 6.102988 6.343204 6.750995 3.364501 4.529780 5.619698 6.011484 7.620101 6.561640 6.989633 4.638896 5.187779 3.993514 6.749570 7.130925 7.768596 0.000000 0.8267431 0.5178305 0.3888077 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5931 LenP2D= 20174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.75D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.084400109481 -652.106400476750 -0.022000367268 -652.316208789040 -0.209808312290 -652.242560103203 0.073648685837 -652.396193102048 -0.153632998845 -652.406556408189 -0.010363306141 -652.406853605676 -0.000297197486 -652.406927071994 -0.000073466318 -652.406930523525 -0.000003451531 -652.406961606031 -0.000031082506 -652.406961578335 0.000000027696 -652.406961812166 -0.000000233831 -652.406961846443 -0.000000034277 -652.406961862533 -0.000000016089 -652.406961864073 -0.000000001540 -652.406961864137 -0.000000000064 -652.406961864157 -0.000000000020 -652.406961864 17 6.498886534320e+02 -3.325813420032e+03 1.122494735641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18547004e-01 3.42483885e-01 1.03122441e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027407117 -0.008353521 -0.011221115 0.006998733 -0.017000149 0.024173162 -0.005313443 0.002820787 -0.069553011 0.000356243 0.003174451 0.004520934 -0.012387978 0.001113845 -0.001137677 -0.009885148 0.004624139 -0.004598198 0.005301309 -0.004709010 0.004224549 0.006441792 -0.000039217 0.052458063 0.005617646 0.005399304 0.000028781 0.004647980 -0.000441028 -0.009660005 0.000051324 -0.000259653 0.003827442 -0.003855960 0.001687457 -0.009114608 -0.005973677 0.002117428 0.009203520 -0.010420455 0.003362503 -0.001307336 -0.001210517 0.002639464 -0.011850493 -0.005986573 0.001037314 0.007787289 0.001447737 -0.003860781 0.002008525 0.002871014 -0.000999311 -0.000287775 -0.000528732 0.005316943 0.003660461 0.003346993 -0.001640241 0.000415452 -0.002366601 0.000999884 -0.005223400 0.000615314 -0.000522327 -0.000511178 0.002999358 -0.001206991 0.004516366 0.000537107 -0.000912069 0.011537046 -0.001790218 0.000596056 -0.003798949 -0.002800556 0.000822743 0.003718870 -0.004758367 0.001428068 -0.000328753 -0.001361444 0.002803915 -0.003487961 0.069553011 0.011489556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.416856318970 -652.416902792898 -0.000046473928 -652.416902052048 0.000000740851 -652.416874900366 0.000027151682 -652.416874431819 0.000000468548 -652.416875155385 -0.000000723566 -652.416875181640 -0.000000026255 -652.416875187833 -0.000000006193 -652.416875188296 -0.000000000464 -652.416875188341 -0.000000000044 -652.416875188349 -0.000000000009 -652.416875188 11 6.492094343190e+02 -3.300906495309e+03 1.110443876716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812847 -18.767393 -18.764503 -10.039351 -9.961579 -9.932029 -9.925926 -9.912283 -9.911962 -9.910910 -9.910243 -9.906434 -9.901927 -9.883479 -1.017970 -0.938371 -0.933103 -0.787213 -0.739369 -0.698505 -0.678963 -0.660786 -0.607830 -0.562812 -0.554915 -0.542966 -0.520804 -0.467273 -0.455727 -0.439481 -0.424468 -0.415838 -0.409081 -0.404090 -0.390689 -0.378623 -0.372548 -0.368063 -0.347390 -0.337448 -0.330948 -0.322372 -0.311981 -0.310245 -0.303642 -0.299151 -0.276905 -0.274069 -0.240881 -0.232115 -0.229870 -0.218344 -0.058107 -0.043163 -0.037025 0.037343 0.043985 0.079771 0.089932 0.099454 0.100521 0.109539 0.118982 0.127401 0.129625 0.133551 0.142748 0.148066 0.165589 0.171544 0.175685 0.181340 0.188607 0.197776 0.208181 0.212943 0.226886 0.235488 0.238824 0.263852 0.267438 0.275847 0.280735 0.283328 0.294286 0.300232 0.316898 0.324267 0.335603 0.343614 0.345590 0.356754 0.367213 0.371814 0.382974 0.390319 0.405312 0.415458 0.416011 0.429620 0.438480 0.446389 0.448673 0.471616 0.484440 0.488911 0.503639 0.525124 0.538797 0.549483 0.584186 0.602606 0.613262 0.617243 0.639140 0.648363 0.672133 0.677047 0.688092 0.729281 0.744836 0.762423 0.786124 0.817269 0.851715 0.869184 0.872434 0.895678 0.905485 0.912064 0.915993 0.964143 0.969042 1.014249 1.021882 1.037125 1.057414 1.059389 1.089559 1.098000 1.102256 1.126440 1.147568 1.169716 1.203837 1.224713 1.252177 1.325687 1.341979 1.413114 1.507358 1.622976 1.668611 1.756450 22.298695 22.441611 22.515564 22.546644 22.553574 22.605641 22.641574 22.658938 22.674978 22.688192 22.774103 41.448057 41.505418 41.551474 29.116082 29.116892 29.118211 15.956924 15.960288 15.954789 15.955516 15.955048 15.955653 15.956122 15.955835 15.954396 15.957447 15.957410 2.510675 2.824995 2.538279 1.490809 1.559689 1.464052 1.605041 1.647153 1.609897 1.699983 1.389584 1.452599 1.562099 1.050505 1.523693 1.489643 1.332920 2.026951 1.270987 1.516067 1.464655 1.207507 1.224418 1.600074 1.743272 1.655931 1.243879 1.268769 1.488937 1.447676 1.375289 1.085368 2.308262 1.998745 1.859330 1.922386 1.565365 1.708618 2.033419 1.374521 1.801064 1.524726 1.555042 1.492410 1.506176 1.233056 1.225950 1.523635 1.313385 1.493924 1.341239 1.253228 1.721229 1.081768 1.353030 1.354184 1.316237 1.339091 1.457008 1.405743 1.415784 1.043383 1.479559 1.539119 1.375254 1.703107 1.439555 1.394567 1.396274 1.532968 1.581355 1.606695 1.582437 1.476966 1.656282 1.742806 1.718117 1.851161 1.700879 1.567290 1.524632 1.896011 1.996138 1.918565 1.918651 1.864064 2.258517 2.328916 2.042824 2.252167 2.288135 2.574620 1.985926 1.994112 1.976588 1.891465 2.406986 2.428298 2.588091 2.290089 2.593675 2.137977 2.288647 2.204581 2.655720 2.507061 2.475332 2.650921 2.650683 2.811244 2.801744 3.048254 3.036159 2.801785 2.952978 2.999082 2.908255 2.967208 2.963039 2.906112 2.637478 2.956163 2.985238 2.840981 2.617991 2.736199 2.672838 2.614588 2.802470 2.680200 2.608357 2.666161 2.818525 2.847597 2.735479 2.969496 2.979922 4.664807 5.039169 5.194901 57.409434 57.402464 57.410531 57.408863 57.406084 57.401206 57.397809 57.376602 57.391115 57.394445 57.382138 105.854956 105.847115 105.841689 6.492094343190D+02 PT1608.100S 2018-01-18T18:28:51.000+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 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.413653 -0.417099 -0.205335 -0.371188 -0.099264 -0.397940 0.478357 0.171578 -0.702701 -0.386923 -0.444724 -0.242104 -0.229681 -0.245703 0.246658 0.242909 0.187774 0.242847 0.219167 0.230505 0.220755 0.274557 0.241042 0.330895 0.231312 0.230060 0.233060 0.374839 0.00000 -9.93203 -9.92593 -9.91228 -9.91196 -9.91091 -9.91024 -9.90643 -9.90193 -9.88348 -1.01797 -0.93837 -0.93310 -0.78721 -0.73937 -0.69851 -0.67896 -0.66079 -0.60783 -0.56281 -0.55491 -0.54297 -0.52080 -0.46727 -0.45573 -0.43948 -0.42447 -0.41584 -0.40908 -0.40409 -0.39069 -0.37862 -0.37255 -0.36806 -0.34739 -0.33745 -0.33095 -0.32237 -0.31198 -0.31024 -0.30364 -0.29915 -0.27691 -0.27407 -0.24088 -0.23212 -0.22987 -0.21834 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0.18179 0.51573 0.25656 0.51594 0.25688 0.51570 0.25427 0.47277 0.14926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.426215 -0.414035 -0.232525 -0.372901 -0.092279 -0.382417 0.466342 0.193424 -0.687187 -0.382281 -0.436372 -0.232958 -0.224445 -0.241455 0.241862 0.243887 0.183274 0.236801 0.214885 0.232469 0.214986 0.272170 0.233117 0.328976 0.227709 0.227176 0.230028 0.377965 0.00000 -3.82881419e-01 3.07721489e-01 1.04891826e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9732 0.7821 2.6661 2.9440 -81.6240 -79.6708 -81.9403 -3.8067 6.3528 -1.7711 -0.5456 1.4076 -0.8619 -3.8067 6.3528 -1.7711 -62.6347 -63.1341 17.8714 14.7913 -2.7930 21.0524 -18.9632 7.8632 -0.2170 0.6263 -2173.6298 -1065.3632 -487.8871 -75.7800 59.0179 -64.0577 -56.9623 7.3066 -106.8081 -564.1676 -421.6388 -326.1741 -25.5745 -10.9235 9.7148 0 -652.4168752 6.002E-9 3.407E-5 -0.4056768,1.046492,-0.6408152,-2.8302057,4.7231723,-1.3167386 C01 [X(C11H14O3)] -0.3828814 0.3077215 1.0489183 @ -0.000087134 0.000030666 -0.000011498 0.000031813 -0.000056680 0.000084645 0.000005091 -0.000048414 -0.000023153 -0.000106497 -0.000047742 -0.000008237 0.000143736 -0.000024440 -0.000029654 -0.000020185 0.000009810 0.000034570 0.000053911 -0.000001599 -0.000012005 -0.000019226 0.000158922 0.000002568 0.000007271 0.000020359 -0.000029602 -0.000020414 -0.000002496 0.000012561 -0.000030030 0.000003278 -0.000005975 0.000002894 -0.000007840 0.000025555 0.000016803 -0.000007912 -0.000004493 0.000013161 -0.000011792 -0.000008724 0.000002317 -0.000001271 0.000014644 -0.000002157 0.000006367 0.000000403 0.000003994 0.000009760 -0.000011492 -0.000007610 -0.000007808 -0.000013893 -0.000000748 -0.000003784 -0.000004990 -0.000009274 -0.000001512 0.000003852 -0.000014365 0.000002102 0.000015259 0.000002089 -0.000006995 0.000001982 0.000002635 -0.000001957 -0.000003895 0.000008101 0.000024800 0.000006629 0.000002939 -0.000010146 0.000003765 0.000004480 -0.000005771 -0.000004446 0.000004731 -0.000012035 0.000000452 0.000011673 -0.000005874 -0.000034828 180.11589999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,7,5,4,8,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:28OOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s7;s7;s10;s11;s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242031 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:9,6,14,12,13,10,11,7,5,4,8,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:28OOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s7;s7;s10;s11;s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32750.inp" -scrdir="/scratch/" chk=000242031-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 000242031 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000050 0.054483 0.015669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.838265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.8363164466 168 392 168 52 52 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,7,5,4,8,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:28OOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s7;s7;s10;s11;s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.330780 0.000000 3.352054 2.320318 0.000000 2.484133 2.415471 2.484429 0.000000 1.477606 3.453635 3.076492 1.568378 0.000000 2.496023 4.715121 4.557846 2.588835 1.541099 0.000000 3.854568 3.511954 3.113939 1.530551 2.579709 3.113328 0.000000 2.791308 1.400979 1.248976 1.526638 2.497308 3.891969 2.531498 0.000000 3.024150 5.921747 5.516686 3.965085 2.562425 1.542879 4.503976 5.058830 0.000000 4.532971 4.302814 3.094015 2.571318 3.231116 3.862907 1.419465 3.083591 4.976522 0.000000 4.847411 4.317909 4.419612 2.550282 3.600194 3.647158 1.417535 3.672220 5.103486 2.444382 0.000000 5.887641 5.555210 4.383410 3.866425 4.516330 4.860255 2.455931 4.425526 5.901831 1.412399 2.818860 0.000000 6.135683 5.569621 5.403789 3.856231 4.790490 4.693935 2.460158 4.856990 6.011963 2.827271 1.413278 2.443810 0.000000 6.579164 6.099017 5.393493 4.374587 5.167854 5.217758 2.844601 5.166598 6.368960 2.453502 2.448641 1.414560 1.413649 0.000000 2.754827 2.375399 3.318377 1.105965 2.181173 2.805131 2.162181 2.136205 4.258789 3.463391 2.608294 4.617131 4.019546 4.844197 0.000000 2.038008 3.941770 2.843136 2.190848 1.104252 2.190507 2.831074 2.735102 2.775008 2.963142 4.055405 4.227603 5.056415 5.129583 3.088372 0.000000 2.750028 4.697539 5.067430 2.835654 2.170394 1.111815 3.502827 4.177180 2.189627 4.537751 3.731669 5.513178 4.874662 5.660184 2.598119 3.095460 0.000000 3.439318 5.132564 4.806217 2.771733 2.170740 1.106110 2.702308 4.197188 2.184351 3.339213 3.019425 4.090740 3.837986 4.308079 3.074119 2.574984 1.776115 0.000000 4.001224 6.802653 6.538216 4.779526 3.522229 2.196773 5.170308 6.002662 1.104923 5.699100 5.522853 6.466594 6.314439 6.749196 4.927103 3.817319 2.505122 2.558009 0.000000 2.661835 5.873447 5.601194 4.277980 2.784535 2.193448 5.118933 5.153587 1.104040 5.646836 5.823097 6.711414 6.862856 7.259736 4.501039 3.041107 2.583403 3.104803 1.792909 0.000000 3.470799 6.302462 5.476004 4.288840 2.865672 2.194731 4.635481 5.255955 1.105784 4.783938 5.381928 5.623666 6.142894 6.251614 4.820207 2.634396 3.110778 2.516201 1.786834 1.783530 0.000000 4.277465 4.225517 2.488638 2.776848 3.157869 4.076084 2.178635 2.878843 4.988323 1.095280 3.436620 2.179465 3.922275 3.445662 3.830554 2.581248 4.878726 3.769659 5.847191 5.524392 4.655158 0.000000 4.847076 4.264695 4.895256 2.744186 3.795084 3.691888 2.179032 3.926442 5.195401 3.439186 1.097062 3.915907 2.176764 3.440704 2.337666 4.497734 3.443502 3.238919 5.520062 5.826465 5.683183 4.343729 0.000000 0.992500 3.307540 3.948380 2.700410 2.025028 2.667646 4.138819 3.132423 3.315522 5.059091 4.904342 6.382490 6.263282 6.901707 2.553314 2.872707 2.498596 3.656110 4.118316 2.899881 4.009381 4.967891 4.679784 0.000000 6.577992 6.311975 4.829971 4.743396 5.250283 5.651022 3.445858 5.118747 6.523610 2.174030 3.914683 1.095843 3.437770 2.179202 5.588219 4.764866 6.410748 4.899415 7.109244 7.326161 6.080446 2.505055 5.011722 7.175421 0.000000 6.966867 6.332667 6.408710 4.726521 5.663579 5.392565 3.449834 5.770986 6.697462 3.923076 2.177140 3.439097 1.095824 2.180268 4.693295 6.030232 5.410223 4.518762 6.859060 7.568789 6.914152 5.018026 2.502645 6.983295 4.346482 0.000000 7.651995 7.147840 6.393134 5.470267 6.224807 6.188596 3.940335 6.230773 7.259120 3.446339 3.442611 2.182510 2.181052 1.095734 5.918136 6.138100 6.631343 5.216923 7.557988 8.199480 7.083677 4.350914 4.346468 7.981400 2.513424 2.514448 0.000000 3.930778 0.996384 2.393252 3.282922 4.207159 5.571725 4.291676 1.966342 6.685205 4.874180 5.168909 6.102988 6.343204 6.750994 3.364500 4.529780 5.619698 6.011483 7.620101 6.561639 6.989633 4.638896 5.187779 3.993514 6.749570 7.130925 7.768596 0.000000 C11H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:9,6,14,12,13,10,11,7,5,4,8,1,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:28OOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s7;s7;s10;s11;s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s1;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8267431 0.5178305 0.3888077 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= 6328 NPrTT= 32214 LenC2= 5931 LenP2D= 20174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.75D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.102312096920 -652.076899724734 0.025412372185 -652.293296108254 -0.216396383520 -652.231199164143 0.062096944111 -652.391381936794 -0.160182772651 -652.416184810176 -0.024802873382 -652.416680680743 -0.000495870567 -652.416837045516 -0.000156364773 -652.416845137409 -0.000008091892 -652.416846774478 -0.000001637069 -652.416866049669 -0.000019275191 -652.416866246656 -0.000000196987 -652.416866182479 0.000000064177 -652.416866265354 -0.000000082875 -652.416866269930 -0.000000004576 -652.416866270078 -0.000000000147 -652.416866270095 -0.000000000017 -652.416866270110 -0.000000000016 -652.416866270 18 6.492094533960e+02 -3.300906480769e+03 1.110443844656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.22D+02 6.41D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 5.50D+01 1.93D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 1.91D-01 5.72D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 5.29D-05 6.01D-04. 53 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.25D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.30D-12 9.08D-08. 1 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.76D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.444 13.271 103.641 4.997 -5.194 119.199 248.814 35.814 148.885 13.410 -19.859 262.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370S 2018-01-18T18:34:44.000+01:00 -18.81285 -18.76740 -18.76451 -10.03936 -9.96158 -9.93203 -9.92593 -9.91228 -9.91196 -9.91090 -9.91024 -9.90643 -9.90191 -9.88348 -1.01797 -0.93837 -0.93311 -0.78721 -0.73937 -0.69850 -0.67896 -0.66079 -0.60783 -0.56281 -0.55491 -0.54296 -0.52080 -0.46727 -0.45573 -0.43948 -0.42447 -0.41584 -0.40907 -0.40409 -0.39069 -0.37862 -0.37255 -0.36806 -0.34739 -0.33745 -0.33095 -0.32237 -0.31198 -0.31024 -0.30364 -0.29915 -0.27691 -0.27407 -0.24089 -0.23212 -0.22987 -0.21835 -0.05811 -0.04316 -0.03703 0.03734 0.04398 0.07978 0.08994 0.09947 0.10053 0.10955 0.11898 0.12740 0.12963 0.13355 0.14275 0.14808 0.16559 0.17155 0.17568 0.18135 0.18862 0.19779 0.20818 0.21293 0.22689 0.23551 0.23882 0.26386 0.26743 0.27588 0.28073 0.28335 0.29429 0.30023 0.31689 0.32430 0.33559 0.34361 0.34558 0.35675 0.36721 0.37184 0.38306 0.39031 0.40534 0.41549 0.41603 0.42963 0.43849 0.44639 0.44868 0.47163 0.48442 0.48894 0.50365 0.52510 0.53879 0.54952 0.58418 0.60259 0.61325 0.61723 0.63914 0.64834 0.67211 0.67701 0.68808 0.72931 0.74483 0.76241 0.78614 0.81725 0.85171 0.86918 0.87244 0.89570 0.90550 0.91207 0.91598 0.96415 0.96904 1.01425 1.02188 1.03710 1.05741 1.05940 1.08956 1.09801 1.10225 1.12644 1.14759 1.16971 1.20385 1.22472 1.25219 1.32570 1.34201 1.41312 1.50738 1.62297 1.66861 1.75644 22.29869 22.44161 22.51557 22.54665 22.55357 22.60564 22.64158 22.65895 22.67498 22.68819 22.77410 41.44805 41.50541 41.55147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.426249 -0.414045 -0.232505 -0.372759 -0.092363 -0.382246 0.466261 0.193361 -0.687215 -0.382095 -0.436417 -0.232968 -0.224409 -0.241446 0.241804 0.243911 0.183232 0.236773 0.214891 0.232454 0.214985 0.272129 0.233101 0.328982 0.227700 0.227150 0.230015 0.377966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.097266 -0.036079 -0.232505 -0.130955 0.151548 0.037759 0.466261 0.193361 -0.024885 -0.109966 -0.203315 -0.005268 0.002741 -0.011432 0.00000 3.94451875e-01 4.96727656e-01 -9.69030432e-01 1.48443716e+02 1.32708556e+01 1.03641190e+02 4.99657077e+00 -5.19383739e+00 1.19198792e+02 -12.0878 -9.9765 -4.9329 0.0006 0.0007 0.0008 33.4406 45.8686 61.6336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2424 45.8580 61.6191 76.3683 102.2361 125.7734 153.0916 206.2311 237.5786 256.1259 283.9397 307.1124 336.2755 340.6410 405.3295 448.8990 483.0620 501.6970 580.6287 609.5621 622.2719 644.9202 705.3204 707.9133 761.6686 772.1639 846.7368 856.3373 868.1504 902.3322 928.3059 947.2808 979.3079 990.2405 997.3144 1014.7929 1028.0834 1045.3672 1052.5946 1080.7051 1095.9498 1111.2258 1172.7995 1188.4907 1191.8685 1197.1422 1229.2547 1244.6098 1287.3136 1308.1885 1334.8162 1342.6530 1351.6757 1365.5132 1384.8147 1390.8269 1442.8314 1462.5399 1472.4322 1481.2940 1488.5500 1592.0209 1610.6538 1665.6885 2956.8739 2984.5748 3022.9506 3034.5705 3059.1167 3078.9862 3091.7655 3118.3609 3128.4727 3140.9399 3152.5629 3165.4952 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