Gaussian 09 GINC-KIMIK2021 CBGUSER 000074446 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:4,5,11,8,10,6,2,7,3,9,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:25OCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s3;s1s7;s8s9;s7;s2;s6;s4;s4;s4;s5;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7463.inp" -scrdir="/scratch/" chk=000074446.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074446 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 9 25 3 4 5 12 6 8 14 15 16 17 18 19 7 13 9 11 10 20 10 21 22 23 24 1.3624 0.9725 1.4913 1.5405 1.5405 1.0987 1.3949 1.3948 1.0954 1.0955 1.0957 1.0957 1.0953 1.0954 1.3949 1.0871 1.3948 1.493 1.3949 1.0867 1.3948 1.0867 1.095 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 5 2 2 6 2 2 2 14 14 15 2 2 2 17 17 18 3 3 7 6 6 9 3 3 10 1 1 7 8 8 9 7 7 7 22 22 23 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 25 4 5 12 5 12 12 6 8 8 14 15 16 15 16 16 17 18 19 18 19 19 7 13 13 9 11 11 10 20 20 7 10 10 9 21 21 22 23 24 23 24 24 109.0491 112.4786 112.4801 108.8301 109.8204 106.4346 106.4303 120.0182 119.9796 120.0022 111.9765 110.4976 110.7924 107.6966 107.8455 107.8732 110.7976 110.5002 111.9768 107.8669 107.8323 107.7077 119.9984 120.309 119.6926 119.9994 119.2846 120.7161 119.9953 120.9649 119.0398 120.7434 119.2566 120.0 120.0047 119.222 120.7733 110.308 110.3204 112.0023 109.146 107.4953 107.4598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 4 4 5 5 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 8 8 2 2 6 6 3 3 13 13 6 6 11 11 6 6 6 9 9 9 3 3 20 20 1 1 7 7 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 7 10 6 8 6 8 6 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 13 7 13 10 20 10 20 9 11 9 11 1 10 1 10 22 23 24 22 23 24 9 21 9 21 8 21 8 21 -179.996 -0.0012 62.3012 -117.6849 -62.3344 117.6795 179.9856 -0.0004 -65.3535 174.5926 55.0919 60.7322 -59.3216 -178.8223 175.5531 55.4993 -64.0014 -55.0932 -174.5909 65.3392 178.8219 59.3242 -60.7457 63.9982 -55.4995 -175.5694 -179.9908 0.0296 -0.0047 -179.9843 179.9956 -0.0071 0.0095 -179.9931 0.0 -179.9371 179.9797 0.0426 179.9947 0.0 -0.0691 179.9362 119.2959 -120.0425 -0.3915 -60.6407 60.0209 179.6718 -0.0095 179.9974 179.9931 0.0 -179.9901 0.0029 0.0047 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4279 LenP2D= 15018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.93D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00241 0.00859 0.00881 0.01602 0.01646 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02163 0.02189 0.03906 0.04750 0.05418 0.05439 0.05473 0.05479 0.05789 0.07176 0.07214 0.15175 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16035 0.16322 0.16440 0.16883 0.18212 0.20753 0.22885 0.23837 0.25023 0.25052 0.25442 0.28414 0.28477 0.32755 0.33886 0.34066 0.34154 0.34165 0.34186 0.34197 0.34211 0.34227 0.34242 0.34356 0.34704 0.35124 0.35201 0.35369 0.40906 0.42555 0.42748 0.46479 0.46669 0.47567 0.51907 0.53105 RFO step: Lambda=-1.97052234D-06. 1 2 0.00075528 0.00000045 0.00000031 0.00000011 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 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 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 2.66777 1.86948 2.89438 2.93378 2.93378 2.09595 2.68510 2.67376 2.09017 2.09072 2.08804 2.08804 2.09072 2.09017 2.66924 2.07454 2.68767 2.86207 2.67007 2.07283 2.66782 2.07624 2.08958 2.08945 2.08541 1.92843 1.95123 1.95121 1.87288 1.93216 1.87607 1.87608 2.11880 2.10840 2.05599 1.93631 1.93181 1.94006 1.88115 1.88049 1.89194 1.94006 1.93181 1.93631 1.89194 1.88049 1.88116 2.14346 2.08419 2.05554 2.05192 2.13556 2.09571 2.11190 2.08697 2.08432 2.03113 2.13826 2.11379 2.08931 2.09659 2.09728 1.93915 1.93911 1.93763 1.85362 1.89563 1.89600 -3.14127 0.00032 1.08853 -2.05302 -1.08879 2.05284 3.14147 -0.00009 -1.09870 3.09698 0.99342 1.08918 -0.99833 -3.10189 3.13347 1.04596 -1.05760 -0.99347 -3.09703 1.09864 3.10182 0.99826 -1.08925 1.05754 -1.04602 -3.13354 3.14152 -0.00010 -0.00011 3.14145 -3.14159 0.00001 0.00004 -3.14154 0.00009 -3.14140 -3.14147 0.00022 3.14158 -0.00001 -0.00010 3.14149 2.10642 -2.11713 -0.00513 -1.03508 1.02456 3.13656 0.00004 -3.14157 -3.14157 0.00002 3.14154 -0.00005 -0.00005 3.14155 0.00070 -0.00011 -0.00004 -0.00008 -0.00008 0.00001 0.00010 -0.00030 0.00000 -0.00010 -0.00004 -0.00004 -0.00010 0.00000 0.00005 -0.00010 -0.00013 0.00001 0.00031 -0.00006 -0.00010 -0.00010 -0.00004 -0.00004 -0.00012 -0.00009 -0.00004 -0.00005 0.00005 0.00006 -0.00001 -0.00001 -0.00011 -0.00008 0.00019 0.00013 0.00001 -0.00002 -0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00013 -0.00002 -0.00004 -0.00006 -0.00008 -0.00003 0.00011 -0.00006 0.00008 -0.00002 -0.00015 0.00010 0.00006 -0.00002 -0.00011 0.00013 -0.00002 -0.00010 0.00012 0.00003 0.00004 0.00012 -0.00002 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 0.00013 0.00022 -0.00014 -0.00014 -0.00008 -0.00003 -0.00018 -0.00007 -0.00004 -0.00007 -0.00008 -0.00004 -0.00007 -0.00017 0.00003 0.00013 -0.00029 0.00002 0.00001 -0.00042 -0.00012 -0.00002 -0.00002 -0.00012 -0.00029 0.00001 0.00001 -0.00031 0.00024 0.00002 0.00002 0.00012 -0.00010 -0.00002 -0.00015 0.00013 -0.00003 -0.00001 -0.00001 0.00007 -0.00003 0.00013 -0.00015 0.00007 -0.00001 -0.00001 0.00006 -0.00001 -0.00004 -0.00023 0.00024 0.00000 0.00011 -0.00015 0.00004 -0.00028 -0.00004 0.00031 -0.00022 0.00017 0.00005 -0.00010 -0.00010 -0.00001 -0.00023 0.00022 0.00023 0.00001 0.00001 0.00016 0.00016 -0.00016 -0.00016 0.00000 0.00000 0.00046 0.00048 0.00032 0.00065 0.00068 0.00052 0.00082 0.00084 0.00068 -0.00032 -0.00048 -0.00046 -0.00052 -0.00068 -0.00065 -0.00068 -0.00084 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00024 -0.00017 0.00004 0.00024 -0.00017 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00133 -0.00021 -0.00019 -0.00026 -0.00026 0.00011 0.00027 -0.00054 0.00006 -0.00026 -0.00008 -0.00008 -0.00026 0.00006 0.00012 -0.00025 -0.00024 0.00011 0.00070 -0.00016 -0.00012 -0.00023 -0.00010 -0.00008 -0.00027 -0.00070 -0.00065 -0.00065 0.00066 0.00001 0.00037 0.00037 -0.00056 -0.00029 0.00084 0.00102 -0.00008 -0.00021 -0.00025 -0.00015 -0.00038 -0.00021 -0.00007 0.00102 -0.00038 -0.00015 -0.00024 -0.00037 -0.00025 0.00062 -0.00028 0.00032 -0.00004 -0.00067 0.00050 0.00017 -0.00017 -0.00038 0.00055 -0.00007 -0.00069 0.00077 0.00025 0.00026 0.00070 -0.00001 -0.00062 -0.00065 0.00003 0.00005 -0.00050 -0.00051 0.00048 0.00047 -0.00001 -0.00002 -0.00087 -0.00118 -0.00052 -0.00220 -0.00251 -0.00185 -0.00154 -0.00185 -0.00119 0.00053 0.00120 0.00088 0.00186 0.00252 0.00221 0.00120 0.00186 0.00155 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00021 0.00053 0.00035 0.00021 0.00053 0.00035 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00194 -0.00009 0.00003 -0.00040 -0.00040 0.00003 0.00023 -0.00073 -0.00001 -0.00030 -0.00016 -0.00016 -0.00030 -0.00001 -0.00005 -0.00022 -0.00011 -0.00018 0.00072 -0.00015 -0.00053 -0.00034 -0.00012 -0.00011 -0.00038 -0.00098 -0.00064 -0.00065 0.00035 0.00025 0.00039 0.00039 -0.00043 -0.00039 0.00082 0.00087 0.00005 -0.00023 -0.00025 -0.00016 -0.00030 -0.00023 0.00005 0.00087 -0.00030 -0.00016 -0.00025 -0.00031 -0.00026 0.00057 -0.00051 0.00055 -0.00004 -0.00057 0.00035 0.00021 -0.00045 -0.00042 0.00086 -0.00030 -0.00052 0.00082 0.00015 0.00016 0.00068 -0.00023 -0.00040 -0.00043 0.00004 0.00006 -0.00034 -0.00035 0.00032 0.00031 0.00000 -0.00002 -0.00041 -0.00070 -0.00019 -0.00155 -0.00184 -0.00133 -0.00072 -0.00101 -0.00050 0.00021 0.00071 0.00043 0.00134 0.00185 0.00156 0.00051 0.00102 0.00073 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00045 0.00036 0.00039 0.00045 0.00036 0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 2.66971 1.86939 2.89442 2.93338 2.93339 2.09598 2.68533 2.67303 2.09016 2.09042 2.08788 2.08788 2.09042 2.09016 2.66919 2.07432 2.68756 2.86190 2.67079 2.07268 2.66729 2.07589 2.08946 2.08934 2.08503 1.92745 1.95060 1.95056 1.87323 1.93241 1.87646 1.87646 2.11836 2.10801 2.05681 1.93718 1.93186 1.93983 1.88090 1.88033 1.89164 1.93982 1.93187 1.93717 1.89164 1.88033 1.88091 2.14315 2.08393 2.05611 2.05141 2.13611 2.09567 2.11133 2.08732 2.08453 2.03068 2.13785 2.11466 2.08901 2.09607 2.09810 1.93931 1.93927 1.93832 1.85339 1.89523 1.89558 -3.14123 0.00038 1.08819 -2.05337 -1.08847 2.05315 3.14146 -0.00010 -1.09911 3.09628 0.99323 1.08763 -1.00017 -3.10322 3.13275 1.04495 -1.05810 -0.99326 -3.09631 1.09907 3.10316 1.00011 -1.08769 1.05805 -1.04500 -3.13281 3.14153 -0.00010 -0.00009 3.14147 -3.14159 0.00003 0.00003 -3.14154 0.00008 -3.14142 -3.14148 0.00021 -3.14158 -0.00001 -0.00008 3.14149 2.10687 -2.11678 -0.00474 -1.03463 1.02492 3.13695 0.00003 -3.14156 -3.14158 0.00001 3.14152 -0.00007 -0.00005 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000697 0.000094 0.002901 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959484e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 9 25 3 4 5 12 6 8 14 15 16 17 18 19 7 13 9 11 10 20 10 21 22 23 24 1.4117 0.9893 1.5316 1.5525 1.5525 1.1091 1.4209 1.4149 1.1061 1.1064 1.1049 1.1049 1.1064 1.1061 1.4125 1.0978 1.4223 1.5145 1.4129 1.0969 1.4118 1.0987 1.1058 1.1057 1.1036 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 3 3 3 4 4 5 2 2 6 2 2 2 14 14 15 2 2 2 17 17 18 3 3 7 6 6 9 3 3 10 1 1 7 8 8 9 7 7 7 22 22 23 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 25 4 5 12 5 12 12 6 8 8 14 15 16 15 16 16 17 18 19 18 19 19 7 13 13 9 11 11 10 20 20 7 10 10 9 21 21 22 23 24 23 24 24 110.4909 111.7974 111.7959 107.3081 110.7047 107.4911 107.4913 121.3981 120.8024 117.7995 110.9426 110.6844 111.1573 107.782 107.744 108.4004 111.1571 110.6847 110.9422 108.4004 107.7442 107.7823 122.8111 119.4154 117.7735 117.5663 122.3583 120.0754 121.0029 119.5744 119.4227 116.3751 122.5135 121.1114 119.7088 120.1259 120.1653 111.1052 111.1031 111.0182 106.2048 108.6115 108.633 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 25 25 4 4 5 5 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 8 8 2 2 6 6 3 3 13 13 6 6 11 11 6 6 6 9 9 9 3 3 20 20 1 1 7 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 7 10 6 8 6 8 6 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 13 7 13 10 20 10 20 9 11 9 11 1 10 1 10 22 23 24 22 23 24 9 21 9 21 8 21 8 -179.9817 0.0183 62.3681 -117.6296 -62.3832 117.6191 179.9928 -0.0049 -62.9506 177.4438 56.9189 62.4055 -57.2 -177.725 179.5346 59.929 -60.5959 -56.9217 -177.4467 62.9475 177.7213 57.1963 -62.4095 60.5923 -59.9326 -179.5384 179.996 -0.0058 -0.0062 179.992 -179.9997 0.0007 0.0025 -179.9971 0.0052 -179.9892 -179.993 0.0126 -180.0005 -0.0005 -0.0059 179.9941 120.6888 -121.3028 -0.2941 -59.3055 58.7029 179.7117 0.002 -179.9985 -179.9984 0.0011 179.9969 -0.0026 -0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:4,5,11,8,10,6,2,7,3,9,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:25OCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s3;s1s7;s8s9;s7;s2;s6;s4;s4;s4;s5;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.643361 0.000000 4.152039 1.491334 0.000000 6.394663 1.540479 2.520694 0.000000 6.394963 1.540478 2.520715 2.521000 0.000000 3.665558 2.500250 1.394906 3.099165 3.099477 0.000000 2.396752 3.781966 2.416034 4.393194 4.393537 1.394912 0.000000 3.653941 2.499681 1.394806 3.577329 3.577308 2.415988 2.789778 0.000000 1.362395 4.281056 2.789722 5.073818 5.074041 2.415959 1.394806 2.416034 0.000000 2.378881 3.781544 2.415907 4.742614 4.742658 2.789660 2.415888 1.394910 1.394820 0.000000 2.856058 4.991380 3.777341 5.390021 5.389814 2.492406 1.492968 4.282670 2.510329 3.789103 0.000000 6.084187 1.098660 2.118679 2.130211 2.130152 3.394522 4.534654 2.548479 4.750671 3.941435 5.865113 0.000000 4.544609 2.712637 2.158257 2.971422 2.971564 1.087095 2.151707 3.403210 3.399037 3.876744 2.687607 3.769965 0.000000 6.383279 2.199054 2.848977 1.095368 2.794110 2.908315 4.183288 4.100665 5.118475 5.084941 4.911854 3.064268 2.432378 0.000000 7.455179 2.180634 3.462519 1.095526 2.760572 4.124262 5.454126 4.439061 6.120769 5.695876 6.431198 2.435855 3.905592 1.769054 0.000000 6.231889 2.184469 2.753315 1.095674 3.482654 3.380042 4.474707 3.511992 4.977612 4.575200 5.516692 2.496420 3.459139 1.770853 1.771292 0.000000 6.232496 2.184539 2.753436 3.482702 1.095682 3.380599 4.475353 3.512055 4.978083 4.575374 5.516392 2.496412 3.459388 3.807557 3.765379 4.335000 0.000000 7.455251 2.180514 3.462372 2.760548 1.095325 4.124328 5.454224 4.438887 6.120772 5.695742 6.430845 2.435728 3.905547 3.131177 2.546900 3.765327 1.771065 0.000000 6.383421 2.199093 2.848918 2.794243 1.095416 2.908536 4.183506 4.100556 5.118548 5.084855 4.911454 3.064278 2.432456 2.621000 3.131405 3.807630 1.770748 1.769057 0.000000 4.520896 2.723044 2.164768 3.820855 3.820724 3.407208 3.876391 1.086724 3.394260 2.144391 5.369326 2.304638 4.310499 4.571150 4.490112 3.694934 3.694801 4.489868 4.570978 0.000000 2.629045 4.644773 3.395414 5.625443 5.625443 3.876297 3.405837 2.146341 2.162757 1.086709 4.670698 4.605660 4.963391 6.065355 6.523696 5.363973 5.364069 6.523530 6.065227 2.452951 0.000000 2.850865 5.650332 4.406648 6.240664 5.867560 3.207353 2.136041 4.777626 2.823029 4.135245 1.094977 6.483109 3.436556 5.799595 7.256460 6.445259 5.811511 6.934669 5.379276 5.842403 4.904764 0.000000 2.842019 5.656080 4.410639 5.876142 6.245708 3.211931 2.136232 4.778889 2.819139 4.133292 1.095024 6.488053 3.443568 5.389237 6.943644 5.820312 6.448251 7.262059 5.805130 5.843754 4.901317 1.784533 0.000000 3.936856 4.949238 3.986436 5.165351 5.168100 2.593457 2.157300 4.794248 3.427379 4.572935 1.095312 5.939104 2.320611 4.499807 6.137605 5.421975 5.426512 6.139780 4.502941 5.862993 5.542367 1.766294 1.765930 0.000000 0.972472 6.022630 4.555647 6.848149 6.848391 4.330757 3.195538 3.769517 1.914850 2.380156 3.818703 6.303802 5.295784 6.970094 7.877915 6.612805 6.613319 7.877942 6.970175 4.456929 2.200598 3.785239 3.776874 4.890894 0.000000 2.1109175 0.6826730 0.5823469 -9.89198 -9.89014 -9.88828 -9.87570 -9.87324 -9.87322 -0.98713 -0.78383 -0.72729 -0.69755 -0.65519 -0.61470 -0.60984 -0.57550 -0.53451 -0.50673 -0.48732 -0.43358 -0.41775 -0.39496 -0.38162 -0.37574 -0.36876 -0.36059 -0.35355 -0.33790 -0.33302 -0.32686 -0.32166 -0.29664 -0.29339 -0.27824 -0.27342 -0.27312 -0.21534 -0.18237 -0.02721 -0.00945 0.04123 0.09218 0.10615 0.11074 0.11351 0.11821 0.11984 0.14009 0.15530 0.15773 0.16399 0.17921 0.18260 0.19043 0.19454 0.20187 0.20521 0.20920 0.23256 0.23275 0.24253 0.25526 0.25797 0.26202 0.27313 0.29397 0.29793 0.29857 0.32300 0.32966 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78732 -9.95229 -9.89995 -9.89535 -9.89450 -9.89198 -9.89014 -9.88828 -9.87570 -9.87324 -9.87322 -0.98713 -0.78383 -0.72729 -0.69755 -0.65519 -0.61470 -0.60984 -0.57550 -0.53451 -0.50673 -0.48732 -0.43358 -0.41775 -0.39496 -0.38162 -0.37574 -0.36876 -0.36059 -0.35355 -0.33790 -0.33302 -0.32686 -0.32166 -0.29664 -0.29339 -0.27824 -0.27342 -0.27312 -0.21534 -0.18237 -0.02721 -0.00945 0.04123 0.09218 0.10615 0.11074 0.11351 0.11821 0.11984 0.14009 0.15530 0.15773 0.16399 0.17921 0.18260 0.19043 0.19454 0.20187 0.20521 0.20920 0.23256 0.23275 0.24253 0.25526 0.25797 0.26202 0.27313 0.29397 0.29793 0.29857 0.32300 0.32966 0.33578 0.35590 0.37350 0.37981 0.38995 0.39860 0.40109 0.40636 0.42398 0.42918 0.43481 0.45665 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H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.13222 0.85952 0.94508 0.87912 1.05683 1.11590 1.31676 0.28449 0.29727 0.52592 1.17426 0.81406 0.72347 0.59410 0.87706 0.91302 0.85708 0.08567 0.17926 0.03865 1.17432 0.81394 0.75635 0.34767 0.91795 0.92492 0.77877 -0.17113 -0.37837 0.20065 1.17425 0.81430 0.72801 0.68118 0.91536 0.91106 0.88768 0.21088 0.21331 0.16848 1.17425 0.81430 0.72802 0.68115 0.91544 0.91103 0.88769 0.21089 0.21333 0.16852 1.17432 0.81389 0.74933 0.54899 0.92455 0.94131 0.77864 0.16945 0.25223 0.24874 1.17429 0.81392 0.75375 0.35424 0.93167 0.90232 0.79119 -0.13014 -0.15515 0.21723 1.17435 0.81402 0.75058 0.53907 0.92286 0.93666 0.77660 0.15470 0.18086 0.25130 1.17433 0.81388 0.77238 0.30069 0.77150 0.97746 0.83235 0.02324 -0.01704 0.19314 1.17428 0.81407 0.74491 0.51810 0.93372 0.91268 0.81270 0.13606 0.09037 0.28586 1.17414 0.81429 0.72527 0.71355 0.93327 0.88715 0.93459 0.20388 0.17924 0.23788 0.52320 0.26688 0.52145 0.22954 0.51598 0.27132 0.51559 0.27139 0.51483 0.25691 0.51483 0.25691 0.51567 0.27123 0.51596 0.27135 0.52109 0.23810 0.51991 0.26555 0.51155 0.25203 0.51153 0.25200 0.51584 0.26659 0.49340 0.15171 -0.2700 1.2814 -0.0019 1.3096 -64.3210 -59.3050 -70.3835 5.3695 -0.0025 0.0004 0.3488 5.3648 -5.7136 5.3695 -0.0025 0.0004 18.6440 18.3400 -0.0134 20.9763 29.3085 0.0021 8.1775 2.0745 0.0035 0.0046 -1871.5428 -566.4022 -251.6473 80.2724 0.0743 24.9962 -0.0503 -0.0192 0.0384 -367.3460 -367.8360 -150.9908 -0.0138 -0.0091 -7.3648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:4,5,11,8,10,6,2,7,3,9,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:25OCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s3;s1s7;s8s9;s7;s2;s6;s4;s4;s4;s5;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783710 0.000000 4.252210 1.531642 0.000000 6.514551 1.552489 2.553835 0.000000 6.514469 1.552490 2.553812 2.554354 0.000000 3.693443 2.575363 1.420894 3.168669 3.168767 0.000000 2.408260 3.889516 2.487809 4.485310 4.485322 1.412504 0.000000 3.753211 2.562674 1.414890 3.633684 3.633584 2.428184 2.846893 0.000000 1.411724 4.373050 2.841408 5.154729 5.154669 2.424324 1.422255 2.442657 0.000000 2.475577 3.866698 2.461252 4.819066 4.818976 2.805718 2.467954 1.412938 1.411752 0.000000 2.808780 5.138260 3.882894 5.527487 5.527457 2.564949 1.514543 4.361329 2.544725 3.849576 0.000000 6.216219 1.109128 2.141706 2.162281 2.162284 3.454063 4.629477 2.590878 4.821524 4.002336 5.997530 0.000000 4.560866 2.780278 2.180895 3.039562 3.039856 1.097798 2.155332 3.426184 3.413255 3.903460 2.751949 3.834638 0.000000 6.434206 2.204804 2.843690 1.106072 2.831941 2.930909 4.216191 4.115872 5.146245 5.113995 4.999067 3.094419 2.460638 0.000000 7.593880 2.201736 3.513548 1.106359 2.786152 4.197930 5.552020 4.528235 6.218934 5.800626 6.566063 2.505226 3.966727 1.787418 0.000000 6.374814 2.206675 2.799131 1.104944 3.523107 3.464613 4.589026 3.573240 5.075589 4.661070 5.674626 2.515982 3.543141 1.785843 1.793513 0.000000 6.374714 2.206673 2.799119 3.523104 1.104944 3.464812 4.589096 3.573079 5.075526 4.660936 5.674633 2.515958 3.543624 3.853163 3.798915 4.381291 0.000000 7.593816 2.201744 3.513538 2.786129 1.106362 4.197993 5.552022 4.528177 6.218890 5.800570 6.566019 2.505260 3.966925 3.163157 2.559765 3.798918 1.793515 0.000000 6.434061 2.204799 2.843629 2.831967 1.106072 2.930973 4.216151 4.115737 5.146126 5.113854 4.998983 3.094417 2.460983 2.660777 3.163243 3.853166 1.785844 1.787423 0.000000 4.643396 2.764340 2.176481 3.863630 3.863494 3.427373 3.943761 1.096896 3.433588 2.173084 5.458146 2.325880 4.340135 4.583832 4.575344 3.735116 3.734869 4.575263 4.583677 0.000000 2.733248 4.743891 3.454259 5.716776 5.716670 3.904415 3.461444 2.182161 2.181515 1.098697 4.725470 4.681556 5.002149 6.109371 6.649843 5.461519 5.461348 6.649777 6.109215 2.503231 0.000000 2.780150 5.817393 4.528459 6.397000 6.032332 3.296384 2.173158 4.865393 2.859331 4.197180 1.105759 6.632767 3.525316 5.909563 7.412436 6.615877 5.999679 7.099421 5.495537 5.940420 4.954024 0.000000 2.771964 5.821513 4.530990 6.038889 6.400804 3.299735 2.173077 4.865355 2.855259 4.194381 1.105688 6.636011 3.530901 5.503362 7.106250 6.006205 6.617957 7.416886 5.914060 5.940374 4.949833 1.768516 0.000000 3.900285 5.096808 4.090904 5.307490 5.310016 2.671323 2.170390 4.876242 3.462985 4.637439 1.103551 6.077672 2.395024 4.598535 6.270138 5.583893 5.588069 6.272253 4.601530 5.955512 5.605115 1.794274 1.794458 0.000000 0.989284 6.228595 4.715577 7.031843 7.031839 4.407915 3.248904 3.932913 1.987317 2.530633 3.795336 6.504950 5.361856 7.079714 8.089497 6.815524 6.815557 8.089506 7.079652 4.650562 2.363863 3.723485 3.715233 4.882331 0.000000 2.0741682 0.6536161 0.5600854 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4272 LenP2D= 14935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.48D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.778866690687 -463.866719989147 -0.087853298460 -464.039908575581 -0.173188586434 -464.046210656715 -0.006302081135 -464.056419260322 -0.010208603607 -464.056835099482 -0.000415839160 -464.056847638141 -0.000012538660 -464.056852254073 -0.000004615931 -464.056784115249 0.000068138824 -464.056784179141 -0.000000063892 -464.056784340908 -0.000000161767 -464.056784408641 -0.000000067733 -464.056784414548 -0.000000005907 -464.056784414667 -0.000000000119 -464.056784414714 -0.000000000047 -464.056784414724 -0.000000000010 -464.056784415 16 4.623555035848e+02 -2.285661149511e+03 7.563885158430e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06224110e-01 5.04149350e-01 -7.65637526e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031825084 -0.018901164 -0.000006358 -0.020140798 -0.002499054 -0.000011586 -0.013281707 0.002515589 0.000023906 -0.000089669 0.002084018 0.002388145 0.000054843 0.002044026 -0.002414440 0.004119872 0.004832393 -0.000010947 0.002118916 -0.023799243 -0.000035249 0.002919328 0.007156101 -0.000013585 -0.020494452 0.012791305 0.000015782 -0.005109133 0.008864091 0.000011931 0.004711210 -0.005225444 0.000157751 -0.000548278 0.007018184 0.000003513 -0.001464703 -0.005170303 0.000012270 0.002302417 -0.006427505 -0.000232477 -0.007054948 -0.000137170 -0.000061138 0.002278852 0.002172935 0.005606324 0.002285968 0.002185334 -0.005597685 -0.007184268 -0.000143093 0.000069575 0.002280794 -0.006402707 0.000245493 -0.005258432 0.004129938 -0.000002858 0.005484684 0.007086178 -0.000000767 0.007923076 -0.001764631 -0.002895888 0.007950815 -0.001703196 0.002762550 -0.004550989 -0.003056413 -0.000015765 0.008921515 0.012349829 0.000001502 0.031825084 0.007557992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.066402791235 -464.066432862945 -0.000030071710 -464.066429937428 0.000002925517 -464.066440805917 -0.000010868489 -464.066441022092 -0.000000216175 -464.066441044613 -0.000000022521 -464.066441048696 -0.000000004083 -464.066441048810 -0.000000000113 -464.066441048820 -0.000000000010 -464.066441048819 0.000000000001 -464.066441049 10 4.616044667299e+02 -2.265468420261e+03 7.467821320537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.787749 -9.957558 -9.907811 -9.903370 -9.902953 -9.899783 -9.898632 -9.894823 -9.881848 -9.878642 -9.878631 -0.963925 -0.774113 -0.720404 -0.691417 -0.651594 -0.611699 -0.608137 -0.566664 -0.530482 -0.501427 -0.481299 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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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.13231 0.85945 0.94771 0.89947 1.02160 1.11462 1.31739 0.28871 0.31829 0.53707 1.17433 0.81409 0.72183 0.61247 0.85642 0.90786 0.85230 0.08643 0.17632 0.04046 1.17440 0.81399 0.75425 0.38885 0.90152 0.90975 0.77088 -0.16087 -0.34298 0.20294 1.17428 0.81433 0.72666 0.68975 0.90983 0.90547 0.88121 0.20969 0.21305 0.16837 1.17428 0.81433 0.72666 0.68974 0.90983 0.90548 0.88121 0.20968 0.21306 0.16838 1.17437 0.81392 0.74808 0.56993 0.91407 0.93201 0.77204 0.15123 0.24140 0.25879 1.17437 0.81396 0.75380 0.38772 0.91874 0.89077 0.78089 -0.12377 -0.15536 0.21884 1.17439 0.81405 0.75056 0.55759 0.91173 0.92912 0.77073 0.13785 0.16389 0.25850 1.17445 0.81391 0.77011 0.36630 0.74542 0.96376 0.82152 0.01257 -0.00446 0.20550 1.17432 0.81413 0.74404 0.52443 0.91954 0.90700 0.80852 0.11116 0.09142 0.28583 1.17419 0.81432 0.72378 0.72443 0.92391 0.87805 0.92998 0.20238 0.17962 0.23948 0.51834 0.27571 0.51720 0.24886 0.51156 0.27733 0.51111 0.27918 0.51094 0.26262 0.51094 0.26263 0.51111 0.27918 0.51156 0.27732 0.51650 0.25132 0.51371 0.27316 0.50673 0.25512 0.50674 0.25496 0.51187 0.27574 0.48548 0.16221 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.436608 -0.242499 0.587279 -0.692631 -0.692633 -0.575840 0.340052 -0.468408 0.130932 -0.380410 -0.790142 0.205951 0.233941 0.211110 0.209717 0.226441 0.226438 0.209714 0.211124 0.232179 0.213129 0.238151 0.238302 0.212394 0.352316 0.00000 -8.36837718e-02 4.90136059e-01 -1.21507244e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2127 1.2458 -0.0003 1.2638 -62.9285 -59.6387 -70.8608 5.3337 -0.0002 0.0007 1.5475 4.8373 -6.3848 5.3337 -0.0002 0.0007 25.6471 17.4206 0.0120 21.3533 29.7468 0.0205 7.5318 2.0598 0.0061 0.0065 -1919.1582 -576.7674 -256.4103 97.6433 0.1428 29.7850 -0.0159 0.0393 0.0434 -382.5937 -384.1458 -154.4744 0.0034 -0.0081 -4.5146 0 -464.066441 7.423E-9 2.004E-4 1.1505369,3.5964337,-4.7469705,3.9654926,-0.0001394,0.0004938 C01 [X(C10H14O1)] -0.0836838 0.4901361 -0.0001215 @ 0.000782045 0.000074274 -0.000002152 -0.000111207 0.000131206 0.000001257 0.000330636 0.000261582 0.000000446 0.000081730 -0.000009111 -0.000141204 0.000079809 -0.000009023 0.000141164 -0.000090363 -0.000300297 0.000003719 0.000153641 0.000115017 0.000000166 -0.000683507 -0.000023520 -0.000001544 -0.000992299 -0.000059814 -0.000002272 0.000628164 -0.000074172 -0.000000902 -0.000055246 0.000080330 -0.000005511 -0.000046014 -0.000002570 -0.000000038 -0.000009202 0.000121706 -0.000000503 -0.000054231 -0.000010926 0.000070932 0.000098376 -0.000004098 0.000029198 -0.000025765 -0.000019047 -0.000033488 -0.000025713 -0.000019519 0.000033337 0.000099808 -0.000003795 -0.000029248 -0.000053664 -0.000011067 -0.000071045 0.000047617 -0.000044521 0.000000382 -0.000144696 -0.000033556 0.000000005 -0.000037669 -0.000051806 0.000028041 -0.000040727 -0.000057843 -0.000020188 0.000154899 0.000031860 -0.000001538 -0.000086424 -0.000081293 0.000000985 136.1064 AuxInfo=1/0/N:4,5,11,8,10,6,2,7,3,9,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:25OCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s3;s1s7;s8s9;s7;s2;s6;s4;s4;s4;s5;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000074446 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:4,5,11,8,10,6,2,7,3,9,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:25OCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s3;s1s7;s8s9;s7;s2;s6;s4;s4;s4;s5;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13487.inp" -scrdir="/scratch/" chk=000074446-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 000074446 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 16 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 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 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 (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| 0.000999 0.000201 0.008322 0.002007 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.539905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.0153853967 138 320 138 41 41 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:4,5,11,8,10,6,2,7,3,9,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:25OCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s3;s1s7;s8s9;s7;s2;s6;s4;s4;s4;s5;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783710 0.000000 4.252210 1.531642 0.000000 6.514551 1.552489 2.553835 0.000000 6.514469 1.552490 2.553813 2.554354 0.000000 3.693443 2.575364 1.420894 3.168669 3.168767 0.000000 2.408260 3.889516 2.487809 4.485311 4.485323 1.412503 0.000000 3.753211 2.562674 1.414890 3.633684 3.633584 2.428184 2.846893 0.000000 1.411725 4.373049 2.841408 5.154728 5.154668 2.424323 1.422254 2.442657 0.000000 2.475578 3.866698 2.461252 4.819066 4.818976 2.805718 2.467954 1.412938 1.411752 0.000000 2.808780 5.138261 3.882894 5.527487 5.527457 2.564949 1.514543 4.361329 2.544725 3.849576 0.000000 6.216219 1.109128 2.141706 2.162281 2.162284 3.454063 4.629477 2.590878 4.821524 4.002336 5.997530 0.000000 4.560866 2.780278 2.180895 3.039562 3.039856 1.097797 2.155332 3.426183 3.413254 3.903460 2.751949 3.834637 0.000000 6.434207 2.204806 2.843690 1.106073 2.831942 2.930909 4.216191 4.115873 5.146245 5.113995 4.999068 3.094419 2.460638 0.000000 7.593880 2.201737 3.513548 1.106359 2.786153 4.197930 5.552020 4.528234 6.218933 5.800626 6.566062 2.505226 3.966727 1.787418 0.000000 6.374814 2.206675 2.799131 1.104944 3.523106 3.464613 4.589026 3.573240 5.075589 4.661070 5.674626 2.515982 3.543141 1.785842 1.793512 0.000000 6.374714 2.206673 2.799119 3.523103 1.104944 3.464812 4.589096 3.573079 5.075525 4.660935 5.674632 2.515958 3.543623 3.853163 3.798915 4.381290 0.000000 7.593816 2.201743 3.513538 2.786129 1.106362 4.197993 5.552022 4.528177 6.218890 5.800570 6.566019 2.505259 3.966925 3.163157 2.559765 3.798917 1.793515 0.000000 6.434061 2.204799 2.843629 2.831967 1.106072 2.930974 4.216151 4.115737 5.146126 5.113854 4.998984 3.094417 2.460983 2.660778 3.163243 3.853166 1.785843 1.787422 0.000000 4.643396 2.764339 2.176481 3.863630 3.863494 3.427373 3.943761 1.096896 3.433588 2.173084 5.458145 2.325880 4.340135 4.583833 4.575343 3.735116 3.734869 4.575263 4.583677 0.000000 2.733248 4.743892 3.454259 5.716777 5.716671 3.904416 3.461444 2.182162 2.181516 1.098698 4.725470 4.681556 5.002150 6.109372 6.649843 5.461520 5.461349 6.649778 6.109216 2.503231 0.000000 2.780150 5.817394 4.528459 6.397001 6.032332 3.296384 2.173159 4.865393 2.859331 4.197180 1.105759 6.632768 3.525316 5.909563 7.412436 6.615877 5.999679 7.099422 5.495538 5.940421 4.954025 0.000000 2.771963 5.821513 4.530989 6.038889 6.400804 3.299734 2.173077 4.865354 2.855259 4.194381 1.105687 6.636011 3.530900 5.503361 7.106249 6.006205 6.617956 7.416886 5.914060 5.940374 4.949833 1.768516 0.000000 3.900285 5.096808 4.090904 5.307491 5.310016 2.671323 2.170390 4.876242 3.462985 4.637439 1.103551 6.077673 2.395025 4.598535 6.270138 5.583893 5.588069 6.272253 4.601531 5.955512 5.605116 1.794274 1.794459 0.000000 0.989284 6.228595 4.715576 7.031842 7.031839 4.407915 3.248904 3.932912 1.987318 2.530633 3.795335 6.504950 5.361855 7.079714 8.089496 6.815525 6.815556 8.089506 7.079651 4.650562 2.363862 3.723485 3.715232 4.882331 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:4,5,11,8,10,6,2,7,3,9,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:25OCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s3;s1s7;s8s9;s7;s2;s6;s4;s4;s4;s5;s5;s5;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0741682 0.6536161 0.5600854 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= 4465 NPrTT= 22428 LenC2= 4272 LenP2D= 14935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.48D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.808836580601 -463.887757851980 -0.078921271379 -464.049802111079 -0.162044259100 -464.056612617119 -0.006810506040 -464.065898924854 -0.009286307735 -464.066421969463 -0.000523044609 -464.066440697118 -0.000018727655 -464.066445575990 -0.000004878872 -464.066442869853 0.000002706137 -464.066442850433 0.000000019420 -464.066443066615 -0.000000216181 -464.066443113250 -0.000000046635 -464.066443119328 -0.000000006078 -464.066443119511 -0.000000000183 -464.066443119562 -0.000000000051 -464.066443119576 -0.000000000014 -464.066443120 16 4.616044618968e+02 -2.265468406910e+03 7.467821164972e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.50D+02 9.91D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 7.49D+01 1.68D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 2.00D-01 4.44D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 5.16D-05 8.38D-04. 39 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 4.75D-09 9.69D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.59D-13 5.59D-08. 2 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.57D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.615 0.454 115.055 0.012 -0.006 70.711 256.822 -1.830 222.584 0.025 -0.009 104.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.700S Tue Jun 6 16:32:05 2017 -18.78775 -9.95756 -9.90781 -9.90337 -9.90295 -9.89978 -9.89863 -9.89482 -9.88185 -9.87864 -9.87863 -0.96393 -0.77411 -0.72040 -0.69142 -0.65159 -0.61170 -0.60814 -0.56666 -0.53048 -0.50143 -0.48130 -0.42553 -0.41374 -0.39182 -0.37455 -0.37219 -0.36706 -0.35701 -0.35110 -0.33265 -0.32770 -0.32733 -0.32057 -0.29678 -0.29279 -0.27950 -0.27572 -0.27186 -0.21412 -0.18439 -0.02997 -0.01737 0.03514 0.08822 0.10117 0.10364 0.11022 0.11531 0.11586 0.13472 0.14975 0.15431 0.16461 0.16516 0.17337 0.18579 0.18662 0.19502 0.19616 0.20035 0.22519 0.22531 0.23634 0.24432 0.25895 0.25953 0.26657 0.29166 0.29297 0.29763 0.31945 0.32084 0.33730 0.35085 0.35450 0.37090 0.38519 0.39058 0.39136 0.39761 0.41105 0.41768 0.43194 0.44819 0.45321 0.46100 0.49017 0.49305 0.52207 0.52623 0.56145 0.57759 0.58508 0.63585 0.64832 0.67034 0.71473 0.72125 0.72526 0.77941 0.80079 0.87017 0.88512 0.91211 0.94453 0.95564 0.96437 1.00294 1.01708 1.06822 1.07238 1.07859 1.09253 1.11248 1.12390 1.13255 1.13313 1.17691 1.19278 1.21154 1.23648 1.31020 1.34352 1.37015 1.46512 1.72505 22.31037 22.53420 22.57251 22.61197 22.62879 22.64342 22.67248 22.68958 22.73158 22.80607 41.52351 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.436608 -0.242489 0.587295 -0.692634 -0.692636 -0.575857 0.340051 -0.468419 0.130926 -0.380396 -0.790142 0.205948 0.233941 0.211110 0.209717 0.226441 0.226438 0.209715 0.211125 0.232185 0.213128 0.238151 0.238302 0.212392 0.352316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.084292 -0.036541 0.587295 -0.045365 -0.045358 -0.341916 0.340051 -0.236234 0.130926 -0.167268 -0.101297 0.00000 8.67843280e-02 -4.89585667e-01 -1.21690963e-04 1.46614519e+02 4.54069962e-01 1.15055277e+02 1.15475092e-02 -5.50997619e-03 7.07108927e+01 -7.0607 -0.0008 -0.0007 -0.0001 6.5082 9.0768 36.0610 92.2069 99.1396 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 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 35.9913 92.1775 99.1294 171.7301 172.5549 209.0366 239.5538 253.8697 280.2261 284.9362 368.6682 404.5462 408.9293 437.3800 466.9320 511.4934 567.1471 601.8129 678.7414 734.9548 750.8860 801.4475 868.1382 898.6969 913.1139 926.5002 927.2211 952.7413 991.1751 1047.2623 1069.2792 1094.0206 1114.8405 1132.2806 1165.2963 1187.5456 1232.7138 1257.6777 1283.4833 1306.3949 1335.7029 1375.5883 1389.9190 1395.5991 1401.2200 1420.0574 1455.8905 1465.1467 1467.9474 1474.9452 1478.5069 1483.9755 1503.0300 1607.9142 1619.8673 2972.0589 2974.8845 2976.9771 2980.9390 3059.5257 3064.4685 3071.4789 3075.4997 3080.3001 3088.4648 3102.4639 3112.7305 3132.9784 3579.6515 2.7980 1.4316 1.7671 2.7328 3.2143 1.0848 1.0872 3.2536 3.3282 2.9044 1.1222 2.9390 4.4838 2.8134 3.4085 3.7614 3.7177 2.9636 4.1335 3.2480 4.8374 1.4448 3.0314 1.4415 1.1977 1.3322 2.8645 1.4521 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