Gaussian 09 GINC-KIMIK2034 CBGUSER 000055279 EM64L-G09RevD.01 25-May-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 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,16,17,15,14,12,13,11,9,10,7,6,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2;s3;s6s8;s7s9;s4;s5;s6;s7;s12;s13;s14s16;s15s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32094.inp" -scrdir="/scratch/" chk=000055279.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 000055279 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 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 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 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 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 31 3 5 8 4 9 6 12 7 13 10 14 11 15 10 11 20 21 22 16 23 17 24 18 25 19 26 18 27 19 28 29 30 1.3661 0.9717 1.4257 1.445 1.4096 1.445 1.4098 1.4153 1.4202 1.4155 1.4202 1.3908 1.4062 1.391 1.4061 1.3931 1.3931 1.087 1.0896 1.0886 1.3983 1.0869 1.3983 1.0803 1.3905 1.0885 1.3904 1.0887 1.3852 1.0861 1.3852 1.0862 1.0856 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 8 3 3 5 2 2 4 3 3 6 2 2 7 4 4 10 5 5 11 1 1 2 3 3 11 6 6 8 7 7 9 4 4 16 5 5 17 6 6 18 7 7 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 5 8 8 4 9 9 6 12 12 7 13 13 10 14 14 11 15 15 2 10 10 11 20 20 8 21 21 9 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 16 29 29 17 30 30 111.3309 120.666 117.0761 122.2579 120.666 117.0758 122.2582 119.2747 124.6109 116.1145 119.2807 124.6138 116.1055 119.6084 121.0338 119.3578 119.6017 121.0318 119.3665 124.9865 112.4721 122.5414 122.5417 121.4095 116.0488 120.8335 119.102 120.0645 120.8341 120.8009 118.365 122.4739 121.2162 116.3099 122.4769 124.0109 113.5122 121.01 120.5953 118.3947 121.0207 120.5453 118.434 119.9459 119.916 120.1382 119.9498 119.9876 120.0627 119.4219 120.2392 120.3389 119.4154 120.2409 120.3437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 31 31 5 5 8 8 3 3 8 8 3 3 5 5 2 2 9 9 2 2 4 4 3 3 12 12 3 3 6 6 2 2 13 13 2 2 7 7 4 4 14 14 4 4 10 10 5 5 15 15 5 5 11 11 1 1 2 2 3 3 20 20 4 4 23 23 5 5 24 24 6 6 25 25 7 7 26 26 12 12 27 27 13 13 28 28 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 10 4 9 4 9 7 13 7 13 1 10 1 10 6 12 6 12 11 20 11 20 10 14 10 14 16 23 16 23 11 15 11 15 17 24 17 24 8 21 8 21 18 25 18 25 9 22 9 22 19 26 19 26 6 21 6 21 7 22 7 22 18 27 18 27 19 28 19 28 16 29 16 29 17 30 17 30 14 29 14 29 15 30 15 30 -179.9985 -0.0347 180.0 0.0001 0.009 -179.9909 -0.0185 179.9802 179.972 -0.0293 179.9707 0.0103 -0.0202 -179.9805 -0.0232 179.9806 179.9766 -0.0195 0.0194 179.9987 -179.9805 -0.0011 0.0183 179.9946 -179.9853 -0.009 179.9958 -0.0028 -0.0005 -179.9991 0.0181 -179.9961 -179.9807 0.0051 179.9865 -0.0173 -0.0148 179.9815 0.0005 179.9934 -179.9762 0.0167 0.019 -179.9994 179.9953 -0.023 0.0007 179.9889 -179.9854 0.0028 0.0091 179.9991 179.995 -0.015 -179.9803 0.0269 -0.0155 179.9917 -0.0203 179.9912 179.9993 0.0108 0.0002 -179.9976 179.9989 0.0011 0.0102 -179.9936 -179.9864 0.0098 -0.0189 179.9953 179.9991 0.0133 -0.0141 179.9988 179.9956 0.0086 0.0094 179.9951 -179.9928 -0.0071 0.0046 179.9917 -179.9915 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8660 LenP2D= 29082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.23D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01603 0.01726 0.01759 0.01769 0.01814 0.01867 0.01925 0.01945 0.01961 0.01987 0.01990 0.02061 0.02068 0.02073 0.02081 0.02104 0.02106 0.02126 0.02132 0.02140 0.02191 0.02191 0.02194 0.02195 0.02208 0.02208 0.02252 0.02252 0.12936 0.15651 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16046 0.16456 0.21955 0.21997 0.22267 0.22587 0.22769 0.23092 0.23939 0.24230 0.24729 0.24885 0.25009 0.26375 0.31068 0.34619 0.34951 0.34971 0.34983 0.35150 0.35202 0.35264 0.35292 0.35324 0.35354 0.35912 0.37183 0.37457 0.39391 0.40003 0.40230 0.40637 0.42284 0.42802 0.43102 0.43619 0.44798 0.45037 0.45384 0.45774 0.46024 0.46200 0.46995 0.47126 0.47349 0.49001 0.52571 0.53526 0.67035 RFO step: Lambda=-2.33462989D-06. 1 2 0.00087701 0.00000039 0.00000029 0.00000001 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 R29 R30 R31 R32 R33 R34 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 A48 A49 A50 A51 A52 A53 A54 A55 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.66492 1.87116 2.72745 2.77646 2.75035 2.76506 2.72474 2.72402 2.70661 2.73877 2.71410 2.70277 2.70534 2.71448 2.70171 2.62576 2.60877 2.06444 2.07747 2.07197 2.64585 2.06621 2.64858 2.05589 2.63989 2.07207 2.64009 2.07239 2.69572 2.07011 2.69024 2.07108 2.07010 2.07009 1.91840 2.08902 2.02970 2.16447 2.12409 2.07366 2.08543 2.07826 2.15310 2.05183 2.07437 2.17125 2.03756 2.07282 2.09741 2.11295 2.08886 2.10455 2.08978 2.07267 2.07503 2.13549 2.12873 2.08287 2.07158 2.12602 2.06849 2.08868 2.11173 2.07086 2.10060 2.12148 2.09909 2.06262 2.12221 2.07575 2.08522 2.10780 2.07354 2.10185 2.11277 2.06644 2.10398 2.10109 2.09094 2.09115 2.11259 2.08058 2.09002 2.08676 2.10184 2.09459 2.07669 2.10566 2.10084 3.14157 -0.00005 -3.14154 0.00007 0.00007 -3.14150 -0.00007 3.14150 3.14150 -0.00012 3.14155 -0.00001 -0.00002 -3.14158 -0.00008 3.14150 3.14150 -0.00011 -0.00001 3.14155 -3.14159 -0.00002 0.00002 -3.14158 -3.14156 0.00003 3.14159 -0.00003 -0.00002 3.14155 0.00002 -3.14158 -3.14155 0.00003 -3.14158 0.00001 -0.00001 3.14158 0.00004 -3.14156 -3.14154 0.00004 -0.00001 3.14158 3.14157 -0.00002 0.00003 -3.14157 -3.14155 0.00004 -0.00002 3.14158 3.14156 -0.00003 3.14157 -0.00001 -0.00005 3.14156 -0.00004 3.14156 3.14158 0.00000 0.00000 3.14159 -3.14157 0.00001 -0.00001 3.14158 3.14158 -0.00002 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00002 -3.14159 -3.14157 0.00001 0.00002 -3.14158 -3.14157 0.00002 0.00016 -0.00024 0.00001 -0.00011 -0.00011 0.00035 0.00011 -0.00015 0.00018 -0.00027 0.00021 0.00006 -0.00005 -0.00025 0.00014 -0.00001 0.00004 -0.00017 -0.00012 -0.00003 0.00004 -0.00010 -0.00005 -0.00007 -0.00001 -0.00002 -0.00016 -0.00002 -0.00020 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00013 0.00007 -0.00004 -0.00002 -0.00005 -0.00016 0.00021 -0.00002 0.00023 -0.00021 0.00002 0.00007 -0.00009 0.00006 0.00017 -0.00023 0.00008 0.00011 -0.00020 0.00023 -0.00039 0.00015 0.00001 0.00009 -0.00010 -0.00009 -0.00001 0.00010 -0.00002 0.00000 0.00002 0.00005 0.00009 -0.00014 0.00000 0.00005 -0.00005 -0.00002 0.00004 -0.00003 -0.00004 0.00010 -0.00005 0.00003 0.00001 -0.00004 0.00001 0.00008 -0.00009 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00004 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 0.00000 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 0.00000 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 0.00000 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 0.00003 -0.00002 -0.00005 -0.00005 -0.00002 -0.00008 -0.00005 -0.00007 -0.00004 -0.00005 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00000 -0.00002 0.00002 0.00003 0.00004 -0.00007 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-0.00089 0.00030 0.00043 -0.00073 0.00088 -0.00135 0.00046 -0.00002 0.00051 -0.00049 -0.00048 -0.00022 0.00070 -0.00012 -0.00002 0.00015 0.00022 0.00053 -0.00075 -0.00007 0.00032 -0.00025 -0.00012 0.00026 -0.00014 -0.00027 0.00066 -0.00039 0.00014 0.00012 -0.00025 0.00004 0.00058 -0.00063 -0.00019 0.00039 -0.00020 0.00009 0.00021 -0.00031 0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.66541 1.87062 2.72736 2.77590 2.74997 2.76567 2.72490 2.72353 2.70692 2.73795 2.71463 2.70298 2.70519 2.71390 2.70201 2.62591 2.60892 2.06403 2.07706 2.07184 2.64595 2.06600 2.64844 2.05571 2.63991 2.07198 2.63969 2.07231 2.69524 2.07000 2.69026 2.07091 2.06997 2.07004 1.91788 2.08934 2.02960 2.16424 2.12397 2.07325 2.08597 2.07825 2.15380 2.05114 2.07430 2.17154 2.03734 2.07307 2.09806 2.11206 2.08916 2.10498 2.08905 2.07355 2.07368 2.13595 2.12871 2.08338 2.07109 2.12554 2.06827 2.08938 2.11160 2.07083 2.10075 2.12169 2.09962 2.06187 2.12214 2.07608 2.08497 2.10768 2.07379 2.10171 2.11250 2.06710 2.10359 2.10123 2.09106 2.09089 2.11263 2.08116 2.08939 2.08657 2.10223 2.09439 2.07678 2.10587 2.10053 3.14159 -0.00002 -3.14156 0.00005 0.00005 -3.14153 -0.00004 3.14154 3.14154 -0.00006 3.14157 -0.00001 -0.00001 -3.14159 -0.00005 3.14154 3.14153 -0.00007 -0.00002 3.14156 3.14158 -0.00003 0.00001 -3.14158 -3.14157 0.00002 3.14159 -0.00002 -0.00001 3.14156 0.00000 3.14159 -3.14158 0.00001 -3.14158 0.00001 0.00000 3.14159 0.00003 -3.14157 -3.14157 0.00002 -0.00001 3.14159 3.14158 -0.00001 0.00003 -3.14157 -3.14156 0.00003 -0.00001 3.14159 3.14158 -0.00001 3.14158 -0.00001 -0.00003 3.14157 -0.00002 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000087 0.004595 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.116218e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 31 3 5 8 4 9 6 12 7 13 10 14 11 15 10 11 20 21 22 16 23 17 24 18 25 19 26 18 27 19 28 29 30 1.4102 0.9902 1.4433 1.4692 1.4554 1.4632 1.4419 1.4415 1.4323 1.4493 1.4362 1.4302 1.4316 1.4364 1.4297 1.3895 1.3805 1.0925 1.0993 1.0964 1.4001 1.0934 1.4016 1.0879 1.397 1.0965 1.3971 1.0967 1.4265 1.0955 1.4236 1.096 1.0955 1.0954 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A48 A49 A50 A51 A52 A53 A54 A55 8 3 3 5 2 2 4 3 3 6 2 2 7 4 4 10 5 5 11 1 1 2 3 3 11 6 6 8 7 7 9 4 4 16 5 5 17 6 6 18 7 7 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 5 8 8 4 9 9 6 12 12 7 13 13 10 14 14 11 15 15 2 10 10 11 20 20 8 21 21 9 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 16 29 29 17 30 30 109.9164 119.6918 116.2933 124.0149 121.7014 118.8122 119.4864 119.0753 123.3637 117.5611 118.8527 124.4035 116.7438 118.7639 120.173 121.0631 119.6827 120.5816 119.7357 118.755 118.8906 122.3544 121.9675 119.3396 118.6929 121.8117 118.516 119.6723 120.993 118.6514 120.3555 121.5516 120.2688 118.1796 121.5938 118.9319 119.4743 120.768 118.8049 120.4271 121.0527 118.3981 120.5492 120.3839 119.8023 119.8138 121.0426 119.2082 119.7491 119.5625 120.4263 120.0112 118.9854 120.6452 120.3693 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 31 31 5 5 8 8 3 3 8 8 3 3 5 5 2 2 9 9 2 2 4 4 3 3 12 12 3 3 6 6 2 2 13 13 2 2 7 7 4 4 14 14 4 4 10 10 5 5 15 15 5 5 11 11 1 1 2 2 3 3 20 20 4 4 23 23 5 5 24 24 6 6 25 25 7 7 26 26 12 12 27 27 13 13 28 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 10 4 9 4 9 7 13 7 13 1 10 1 10 6 12 6 12 11 20 11 20 10 14 10 14 16 23 16 23 11 15 11 15 17 24 17 24 8 21 8 21 18 25 18 25 9 22 9 22 19 26 19 26 6 21 6 21 7 22 7 22 18 27 18 27 19 28 19 28 16 29 16 29 17 30 17 30 14 29 14 29 15 30 15 179.9988 -0.0029 -179.9971 0.0039 0.0041 -179.9949 -0.0042 179.9946 179.9946 -0.0067 179.9978 -0.0005 -0.001 -179.9993 -0.0045 179.9947 179.9945 -0.0064 -0.0008 179.9977 180.0002 -0.0014 0.0011 -179.9992 -179.998 0.0016 179.9997 -0.0015 -0.0012 179.9976 0.0013 180.0004 -179.9975 0.0016 -179.9995 0.0008 -0.0008 179.9995 0.0024 -179.9982 -179.9972 0.0021 -0.0008 179.9995 179.9988 -0.0009 0.0018 -179.9985 -179.9973 0.0023 -0.0011 179.9993 179.998 -0.0015 179.9989 -0.0004 -0.0028 179.9979 -0.0021 179.9983 179.9994 -0.0002 0.0 179.9996 -179.9989 0.0008 -0.0005 179.9994 179.9992 -0.0009 -0.0005 -179.9998 179.9993 0.0 -0.0002 -180.0 179.9993 -0.0005 0.0009 -179.9998 -179.9988 0.0006 0.0011 -179.9991 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,18,16,17,15,14,12,13,11,9,10,7,6,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2;s3;s6s8;s7s9;s4;s5;s6;s7;s12;s13;s14s16;s15s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461979 0.000000 3.712377 1.425716 0.000000 4.162214 2.494409 1.444974 0.000000 2.965876 1.444974 2.494409 3.819344 0.000000 3.597516 2.864227 2.468018 1.415305 4.309198 0.000000 4.377755 2.468237 2.864439 4.309409 1.415472 5.153586 0.000000 1.366095 1.409574 2.418479 2.804327 2.499810 2.421038 3.773372 0.000000 4.876680 2.418666 1.409797 2.500009 2.804423 3.773378 2.421168 3.693338 0.000000 2.293903 2.457720 2.809516 2.425389 3.785316 1.390810 4.925832 1.393147 4.218775 0.000000 5.146301 2.809739 2.457920 3.785494 2.425572 4.925813 1.390950 4.218775 1.393147 5.083021 0.000000 5.575155 3.822323 2.536942 1.420181 5.030574 2.406130 5.246047 4.221983 3.004186 3.689436 4.397329 0.000000 2.788325 2.537036 3.822409 5.030668 1.420248 5.245956 2.406210 3.004157 4.222137 4.397301 3.689624 6.329370 0.000000 4.704279 4.270016 3.765924 2.456087 5.714912 1.406154 6.534760 3.697696 4.954546 2.414379 6.203986 2.766249 6.616492 0.000000 5.300552 3.766055 4.270199 5.715096 2.456179 6.534695 1.406121 4.954443 3.697848 6.203916 2.414578 6.616596 2.766190 7.924666 0.000000 6.342790 4.963895 3.816006 2.470742 6.274946 2.795401 6.607021 5.062454 4.402060 4.185837 5.795128 1.398290 7.500794 2.396790 7.990201 0.000000 4.096623 3.816105 4.963988 6.275043 2.470836 6.606925 2.795412 4.402030 5.062573 5.795099 4.185991 7.500794 1.398290 7.990101 2.396674 8.739184 0.000000 5.980545 5.145232 4.296541 2.852261 6.563204 2.434232 7.160550 4.854725 5.212519 3.693741 6.572150 2.409902 7.625032 1.390518 8.566552 1.385174 8.954677 0.000000 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7.667081 3.439395 6.043675 4.567566 5.605164 7.035250 0.000000 4.991411 4.971207 4.684941 3.475209 6.423367 2.182771 7.378656 4.097035 5.960064 2.710827 7.150432 3.920351 7.184590 1.096492 8.767244 3.440148 8.580930 2.169174 9.304073 6.151263 2.460633 8.099811 5.013291 6.813800 0.000000 6.381735 4.688560 4.915776 6.344398 3.481851 7.354980 2.176698 6.024276 4.055981 7.180766 2.678674 7.016302 3.919961 8.724472 1.096662 8.415894 3.433295 9.191419 2.170707 4.724635 8.152449 2.417309 6.602234 5.007803 9.522875 0.000000 7.575911 5.983719 4.710986 3.459996 7.228803 3.928604 7.373289 6.197820 5.003539 5.358807 6.360248 2.164476 8.535663 3.430358 8.735970 1.095454 9.704798 2.188343 9.806864 4.370026 5.968189 6.829002 2.460946 8.726194 4.344517 9.032754 0.000000 4.449966 4.727184 5.970959 7.258551 3.461514 7.488391 3.920435 5.144762 6.192455 6.524315 5.356773 8.516555 2.159791 8.876162 3.423103 9.729003 1.095967 9.894577 2.185453 7.257915 7.036696 5.951754 8.663754 2.471699 9.234694 4.341469 10.670820 0.000000 7.068110 6.283079 5.429181 3.966533 7.725864 3.454511 8.312482 5.896272 6.291372 4.657147 7.653883 3.441861 8.787846 2.168301 9.741386 2.190472 10.120947 1.095452 10.563693 6.034876 4.801390 8.383800 4.326942 8.662941 2.507048 10.280107 2.519069 10.934902 0.000000 6.206691 5.451688 6.256720 7.708711 3.983532 8.370932 3.456703 6.414281 5.880720 7.769136 4.647949 8.694679 3.449096 9.802030 2.170713 10.050962 2.191701 10.557341 1.095447 6.777445 8.534782 4.775527 8.521325 4.338790 10.397115 2.512856 10.829701 2.521272 11.648134 0.000000 0.990174 3.295680 4.441841 4.685495 3.936419 3.863892 5.377566 1.980024 5.737464 2.435641 6.114303 6.081261 3.709245 4.804142 6.320768 6.694928 4.974112 6.153128 6.168696 6.632577 2.214247 7.201280 6.856383 2.828656 4.674623 7.371781 7.789960 5.229943 6.955098 7.134509 0.000000 0.9076436 0.2546450 0.1988550 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8637 LenP2D= 28903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -767.065597872561 -767.160964115238 -0.095366242676 -767.293468903885 -0.132504788647 -767.303758050327 -0.010289146442 -767.326036324234 -0.022278273907 -767.327497772638 -0.001461448405 -767.327526193018 -0.000028420380 -767.327547266605 -0.000021073587 -767.327586448067 -0.000039181462 -767.327585780594 0.000000667473 -767.327586885588 -0.000001104994 -767.327586913902 -0.000000028313 -767.327586937703 -0.000000023801 -767.327586938382 -0.000000000679 -767.327586938478 -0.000000000096 -767.327586938488 -0.000000000010 -767.327586938483 0.000000000005 -767.327586938 17 7.646106810828e+02 -4.337026684943e+03 1.529032364232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12100646e-01 3.39102135e-01 1.15907734e-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 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.048233997 0.009952162 0.000022001 -0.012573215 -0.001566680 0.000003416 0.003083133 0.007622451 0.000019835 0.003793454 -0.015860566 -0.000013563 -0.001605888 0.016004994 0.000005643 0.010528320 0.003652058 0.000051656 -0.014656222 -0.000026442 0.000010872 0.044352653 0.020761607 -0.000052472 -0.014770016 -0.024399987 -0.000029330 -0.016288783 0.000845539 0.000012090 0.036339688 -0.021785605 0.000015409 0.000823477 -0.011952553 -0.000002845 -0.010906373 0.015588062 0.000004843 0.020640870 0.000748444 -0.000042081 -0.018611171 -0.002032710 -0.000024192 -0.011746390 -0.023855435 -0.000001404 0.010661155 0.015486277 0.000011079 0.010702935 0.024278237 0.000015811 -0.012894590 -0.022706760 0.000000431 0.006740244 -0.001537252 0.000005255 0.001940236 0.005589335 -0.000004870 -0.003946081 -0.003661068 -0.000005026 -0.005175280 -0.004520547 0.000003560 0.012861940 0.003470018 -0.000007692 -0.001534070 0.006136454 0.000005232 0.001884398 -0.006167218 0.000002624 0.002956526 -0.005596671 0.000002364 -0.002592659 0.005774300 0.000004673 0.006693592 0.001672803 -0.000003689 -0.006956238 -0.002079210 -0.000006146 0.008488352 0.010165964 -0.000003483 0.048233997 0.011955665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.347187829273 -767.347215578308 -0.000027749034 -767.347209335969 0.000006242338 -767.347219086004 -0.000009750035 -767.347219516628 -0.000000430624 -767.347219540502 -0.000000023874 -767.347219542868 -0.000000002366 -767.347219543209 -0.000000000341 -767.347219543242 -0.000000000033 -767.347219543262 -0.000000000020 -767.347219543 10 7.633968350325e+02 -4.301087200656e+03 1.511808812922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801663 -9.976464 -9.927885 -9.924512 -9.920610 -9.920008 -9.918624 -9.914280 -9.908558 -9.907800 -9.906758 -9.906421 -9.906308 -9.905902 -9.905147 -9.903374 -9.902442 -9.900726 -9.892578 -0.979715 -0.805721 -0.783893 -0.750579 -0.732031 -0.700545 -0.695858 -0.666287 -0.655699 -0.643743 -0.584173 -0.572615 -0.565870 -0.540983 -0.529884 -0.509020 -0.480147 -0.473196 -0.456510 -0.435337 -0.429694 -0.418272 -0.403436 -0.391355 -0.386919 -0.376033 -0.375992 -0.369886 -0.361540 -0.353689 -0.336782 -0.335931 -0.332828 -0.331099 -0.315319 -0.297912 -0.293628 -0.290046 -0.275205 -0.261971 -0.252634 -0.242711 -0.210780 -0.198905 -0.181751 -0.078463 -0.061216 -0.045918 -0.014198 -0.012088 0.025262 0.035408 0.057855 0.085064 0.092821 0.110316 0.114570 0.114596 0.127605 0.129052 0.136169 0.138121 0.147142 0.163085 0.163421 0.177641 0.189165 0.197198 0.208136 0.211993 0.216841 0.224420 0.227469 0.235790 0.240476 0.243040 0.256134 0.264163 0.273886 0.275720 0.276549 0.292283 0.292445 0.300708 0.304735 0.314413 0.326774 0.332231 0.337127 0.337650 0.348164 0.348953 0.350261 0.358058 0.361069 0.368614 0.373916 0.374922 0.378910 0.384108 0.391481 0.392634 0.398548 0.398792 0.407381 0.413069 0.416174 0.418758 0.427274 0.433287 0.444067 0.451370 0.462462 0.470163 0.479990 0.483021 0.485503 0.502541 0.510949 0.526906 0.550161 0.559267 0.566134 0.581447 0.593429 0.604903 0.611185 0.627097 0.632070 0.632478 0.638735 0.654067 0.665715 0.677427 0.691422 0.722009 0.722734 0.727814 0.771500 0.782396 0.818951 0.841221 0.852676 0.876233 0.885133 0.915439 0.936592 0.952979 0.960478 0.971439 0.975681 0.997109 1.002293 1.015327 1.027556 1.036029 1.056751 1.104041 1.121104 1.134977 1.164018 1.171883 1.174251 1.204399 1.221470 1.248621 1.266270 1.274786 1.292532 1.362191 1.379527 1.420551 1.432741 1.512004 1.518526 1.744699 22.236470 22.439336 22.484715 22.521616 22.572086 22.581683 22.606746 22.615918 22.653575 22.677709 22.690748 22.706468 22.752196 22.760147 22.772224 22.788585 22.789485 22.814572 41.519317 29.116705 15.955399 15.953966 15.953771 15.953091 15.954157 15.953149 15.953170 15.952335 15.955452 15.953852 15.954366 15.953148 15.955662 15.953315 15.955199 15.954279 15.955378 15.953528 2.571163 1.496866 1.486430 1.526262 1.590240 1.598944 1.605029 1.673078 1.700946 1.678462 1.590476 1.523197 1.480450 1.484878 1.515413 1.696027 1.309173 1.120926 1.483394 1.240222 1.353419 1.431375 1.437357 1.396922 1.340766 1.302787 1.084013 1.444763 1.324993 1.420902 1.038249 1.434596 1.284915 1.746449 1.520001 1.487606 1.033631 1.611132 1.734765 1.370608 1.110692 1.184082 1.236327 1.333530 1.373041 1.431031 1.435339 1.472678 1.461052 1.459138 1.487760 1.636659 1.686085 1.554702 1.247063 1.257666 1.219624 1.720231 1.195606 1.278985 1.160105 1.376966 1.313574 1.936132 1.321107 1.358174 1.594677 1.516714 1.599990 1.337142 1.185503 1.106848 1.270231 1.288311 1.197167 1.168649 1.271908 1.687439 1.585539 1.320058 1.166915 1.367772 1.503472 1.309596 1.853572 1.435353 1.526364 1.844496 1.754337 1.424549 1.902648 1.398226 1.870928 1.971252 2.143086 1.729023 1.470787 1.555315 1.627875 2.065263 1.437547 1.539722 1.482785 1.630347 1.851434 2.036433 2.379730 2.077259 2.264563 1.517927 2.643390 1.912518 1.510840 1.942708 1.904358 1.512036 2.272359 2.386137 1.541460 1.608493 2.463551 2.239308 1.552723 2.295844 2.503530 2.572728 2.354414 2.525656 1.673163 2.525343 2.984499 2.860344 2.728407 2.511774 2.914380 2.491361 2.841722 2.589216 2.111260 2.223715 2.229546 2.674810 2.498840 2.825220 2.400372 2.513594 2.854221 2.914141 2.760605 2.946290 2.891842 2.926155 2.898335 2.887240 2.927442 2.936921 2.896808 2.867020 2.811721 2.702312 2.946479 2.770270 2.589644 3.104109 2.864487 2.983120 3.144037 2.787417 3.033135 2.864779 2.861682 2.865230 2.906853 2.921114 2.883366 5.054422 57.413493 57.406857 57.407316 57.404037 57.401205 57.402600 57.405413 57.412123 57.415115 57.402448 57.402040 57.404660 57.400641 57.400900 57.390353 57.397984 57.380180 57.375635 105.845167 7.633968350325D+02 PT1382.200S 2017-05-25T10:44:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.457985 0.047721 0.390507 0.135766 0.175441 0.552062 0.476739 0.263401 -0.486656 -0.860443 -0.538286 -0.366936 -0.360825 -0.480466 -0.457990 -0.269234 -0.270813 -0.256224 -0.249458 0.231362 0.213576 0.241061 0.227073 0.307224 0.245806 0.243777 0.233344 0.232821 0.235637 0.234191 0.367806 0.00000 -9.92001 -9.91862 -9.91428 -9.90856 -9.90780 -9.90676 -9.90642 -9.90631 -9.90590 -9.90515 -9.90337 -9.90244 -9.90073 -9.89258 -0.97972 -0.80572 -0.78389 -0.75058 -0.73203 -0.70055 -0.69586 -0.66629 -0.65570 -0.64374 -0.58417 -0.57262 -0.56587 -0.54098 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-0.29112 -0.25121 0.01346 -0.37745 0.15066 0.61503 -0.55691 0.47816 -0.48502 -0.21584 -0.01744 0.27117 0.15727 -0.30643 -0.23378 0.11701 -0.02018 0.09392 0.07701 -0.01504 0.01675 0.01571 -0.04357 -0.07687 0.02096 0.32342 -0.01171 -0.00607 -0.04044 -0.03540 -0.00563 0.01172 -0.05417 -0.00953 -0.01703 -0.00142 0.01472 0.03898 0.01891 -0.00460 0.02500 0.01816 0.02047 0.00855 -0.00792 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85944 0.94565 0.90496 1.16887 0.97411 1.31395 0.42781 0.21577 0.53693 1.17430 0.81376 0.74369 0.51193 0.91292 0.89302 0.80220 -0.12060 -0.03920 0.23290 1.17435 0.81375 0.74905 0.49033 0.91185 0.91510 0.77210 -0.19258 -0.17897 0.22124 1.17432 0.81374 0.74746 0.49088 0.90971 0.91531 0.78593 -0.04673 -0.13735 0.21970 1.17435 0.81375 0.74851 0.49323 0.90301 0.91824 0.77532 -0.11238 -0.12743 0.21877 1.17434 0.81379 0.75462 0.45056 0.92596 0.91577 0.76982 -0.13013 -0.40177 0.19942 1.17435 0.81380 0.75452 0.45638 0.92603 0.91439 0.76851 -0.10115 -0.35204 0.20765 1.17444 0.81376 0.76646 0.36943 0.90027 0.81506 0.81090 0.00817 -0.08135 0.19932 1.17433 0.81395 0.74728 0.56526 0.94186 0.92165 0.76477 0.15204 0.11923 0.24915 1.17425 0.81399 0.73698 0.58242 0.90946 0.92070 0.82579 0.29124 0.23716 0.29152 1.17437 0.81393 0.75017 0.57279 0.93448 0.93037 0.75274 0.20957 0.13684 0.24883 1.17436 0.81399 0.75129 0.54307 0.92453 0.93380 0.75917 0.02422 0.16451 0.24920 1.17437 0.81395 0.75407 0.56805 0.91771 0.96254 0.73618 -0.02275 0.22302 0.23682 1.17436 0.81400 0.75080 0.55607 0.91086 0.94080 0.76752 0.07437 0.21728 0.25768 1.17437 0.81399 0.75164 0.55935 0.91438 0.94084 0.76161 0.07724 0.20050 0.25501 1.17440 0.81411 0.75193 0.53780 0.92535 0.92326 0.76011 0.05668 0.07375 0.25128 1.17441 0.81409 0.75324 0.53742 0.93109 0.92237 0.75218 0.06206 0.05771 0.25269 1.17441 0.81413 0.75389 0.53816 0.94107 0.91337 0.75165 0.14754 -0.02737 0.24542 1.17441 0.81413 0.75378 0.53990 0.94097 0.91592 0.75062 0.14184 -0.02386 0.24542 0.52000 0.25692 0.51318 0.26932 0.51616 0.24725 0.52017 0.25924 0.51061 0.17058 0.51710 0.23983 0.51683 0.24219 0.51618 0.25646 0.51631 0.25901 0.51618 0.25477 0.51633 0.25525 0.48116 0.15525 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 29 30 31 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.479788 0.075079 0.323800 0.127041 0.194620 0.527645 0.437551 0.223558 -0.449513 -0.783496 -0.524090 -0.338140 -0.363969 -0.463733 -0.448940 -0.268652 -0.257270 -0.252274 -0.253123 0.223085 0.217495 0.236588 0.220584 0.318806 0.243072 0.240977 0.227350 0.224675 0.229050 0.228420 0.363591 0.00000 3.97561493e-01 3.58123766e-01 2.48363290e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0105 0.9103 0.0001 1.3600 -95.8889 -86.9000 -118.4484 3.9666 -0.0001 0.0006 4.5235 13.5124 -18.0360 3.9666 -0.0001 0.0006 -2.2966 30.5890 0.0028 12.0881 -6.5639 0.0050 -1.3625 1.5269 -0.0003 -0.0057 -4825.6184 -1232.4997 -131.9900 1.9252 0.0018 51.0030 -0.0061 0.0047 -0.0124 -1052.4243 -1060.3946 -313.7388 0.0022 0.0020 3.0251 0 -767.3472195 5.268E-9 1.521E-4 3.3631454,10.0461674,-13.4093128,2.9490791,-0.0000963,0.0004738 C01 [X(C18H12O1)] 0.3975615 0.3581238 0.0000248 @ 0.000133955 0.000477811 0.000000666 -0.000103882 -0.000019923 -0.000000664 -0.000134404 0.000069067 -0.000000110 0.000070206 0.000261286 0.000000459 0.000224341 -0.000332981 0.000000500 0.000052423 -0.000475569 0.000000154 0.000403551 0.000339581 0.000000707 -0.000075064 -0.000604761 -0.000000382 0.000068428 -0.000072670 0.000000109 0.000011264 0.000538380 0.000000435 -0.000274368 0.000022809 -0.000000258 0.000048014 -0.000031825 -0.000000270 -0.000151762 0.000118995 -0.000000817 -0.000123891 0.000166451 -0.000000423 -0.000140863 -0.000105642 -0.000000203 0.000086544 0.000103430 -0.000000046 0.000097222 0.000144813 -0.000000065 0.000006968 -0.000125552 0.000000212 0.000076486 -0.000174951 -0.000000083 -0.000175570 0.000073047 -0.000000146 0.000004842 -0.000126471 0.000000455 0.000001834 0.000033406 0.000000394 0.000138711 0.000055383 -0.000000279 -0.000065023 -0.000050981 0.000000138 0.000023514 -0.000026411 0.000000120 -0.000061686 0.000040396 0.000000045 0.000006991 0.000036015 -0.000000055 -0.000036287 -0.000087220 -0.000000299 -0.000029083 -0.000036593 -0.000000065 -0.000000776 0.000031708 0.000000265 -0.000082636 -0.000241029 -0.000000492 232.1919999999999 AuxInfo=1/0/N:19,18,16,17,15,14,12,13,11,9,10,7,6,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2;s3;s6s8;s7s9;s4;s5;s6;s7;s12;s13;s14s16;s15s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000055279 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C18H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,16,17,15,14,12,13,11,9,10,7,6,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2;s3;s6s8;s7s9;s4;s5;s6;s7;s12;s13;s14s16;s15s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32554.inp" -scrdir="/scratch/" chk=000055279-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 000055279 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 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 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 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| 0.000605 0.000153 0.004791 0.001266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.408137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.5343236763 214 504 214 64 64 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 31 31 31 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 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,18,16,17,15,14,12,13,11,9,10,7,6,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2;s3;s6s8;s7s9;s4;s5;s6;s7;s12;s13;s14s16;s15s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.466112 0.000000 3.754041 1.443303 0.000000 4.267529 2.538429 1.463208 0.000000 2.955791 1.469238 2.518443 3.872984 0.000000 3.739285 2.922330 2.503765 1.441490 4.391282 0.000000 4.401667 2.512806 2.883568 4.345980 1.449294 5.229342 0.000000 1.410218 1.455423 2.462191 2.857539 2.582509 2.464031 3.876396 0.000000 4.947916 2.483548 1.441871 2.509360 2.865993 3.818577 2.451812 3.786856 0.000000 2.410980 2.492677 2.840896 2.471370 3.853027 1.430246 5.004340 1.389495 4.282766 0.000000 5.203102 2.869871 2.468294 3.787678 2.495122 4.971319 1.436440 4.322466 1.380502 5.149685 0.000000 5.698048 3.864299 2.549015 1.432277 5.067454 2.457616 5.244410 4.288623 2.961189 3.763744 4.341433 0.000000 2.761735 2.570217 3.862869 5.106284 1.436240 5.351600 2.456955 3.094987 4.299344 4.483864 3.779223 6.392307 0.000000 4.901761 4.353903 3.818569 2.490345 5.822889 1.431606 6.626691 3.769883 4.999469 2.491605 6.251295 2.823920 6.755701 0.000000 5.331154 3.829585 4.312958 5.774871 2.500560 6.636356 1.429684 5.080257 3.746868 6.308099 2.478827 6.632487 2.823453 8.043469 0.000000 6.495142 5.010105 3.827766 2.471930 6.321522 2.833150 6.613057 5.127612 4.361246 4.263358 5.741546 1.400123 7.578124 2.439847 8.013724 0.000000 4.077408 3.846182 4.993814 6.338583 2.477168 6.707941 2.824483 4.495700 5.120821 5.883919 4.260806 7.542118 1.401569 8.124092 2.430242 8.795979 0.000000 6.163296 5.214279 4.333731 2.871121 6.646940 2.459101 7.217042 4.922911 5.221406 3.768520 6.575683 2.452696 7.740504 1.396969 8.645991 1.426516 9.058553 0.000000 5.216159 4.356256 5.190356 6.634766 2.888130 7.275859 2.460978 5.340225 4.911797 6.685575 3.764249 7.659087 2.459455 8.707087 1.397074 9.001168 1.423613 9.474565 0.000000 5.906484 3.472528 2.194557 2.716449 3.958374 4.150496 3.433506 4.654624 1.092455 4.910364 2.132463 2.593018 5.391114 5.106096 4.610408 3.933903 6.177540 5.028774 5.864213 0.000000 2.629942 3.482948 3.940238 3.462210 4.737420 2.180701 5.985342 2.156768 5.382109 1.099350 6.224463 4.635729 5.138549 2.706312 7.231037 4.889652 6.530676 4.098537 7.473396 5.993295 0.000000 6.279336 3.966305 3.461956 4.662544 3.480772 5.938615 2.185379 5.418709 2.153565 6.216021 1.096441 4.972885 4.641024 7.152096 2.685841 6.353540 4.873490 7.332781 4.079888 2.459137 7.298875 0.000000 6.356057 4.237366 2.801900 2.196739 5.212922 3.458731 5.082334 4.958029 2.640724 4.660641 3.949207 1.093390 6.617675 3.916802 6.383414 2.145162 7.630758 3.431364 7.542774 1.909554 5.607730 4.368173 0.000000 1.984699 2.804777 4.233484 5.267510 2.181325 5.213923 3.447199 2.774695 4.960963 4.116687 4.666836 6.647157 1.087929 6.544574 3.911227 7.706706 2.156037 7.667080 3.439395 6.043674 4.567566 5.605164 7.035250 0.000000 4.991412 4.971207 4.684941 3.475209 6.423367 2.182771 7.378656 4.097035 5.960064 2.710827 7.150433 3.920351 7.184590 1.096492 8.767244 3.440148 8.580931 2.169173 9.304073 6.151263 2.460634 8.099811 5.013292 6.813800 0.000000 6.381735 4.688560 4.915776 6.344398 3.481851 7.354980 2.176698 6.024276 4.055981 7.180766 2.678674 7.016302 3.919961 8.724472 1.096663 8.415894 3.433295 9.191418 2.170707 4.724634 8.152449 2.417309 6.602234 5.007802 9.522875 0.000000 7.575911 5.983719 4.710986 3.459997 7.228803 3.928605 7.373289 6.197820 5.003540 5.358807 6.360249 2.164476 8.535663 3.430359 8.735971 1.095454 9.704799 2.188344 9.806865 4.370027 5.968189 6.829002 2.460947 8.726194 4.344517 9.032754 0.000000 4.449966 4.727185 5.970960 7.258551 3.461514 7.488391 3.920436 5.144762 6.192456 6.524316 5.356772 8.516555 2.159791 8.876161 3.423103 9.729003 1.095967 9.894577 2.185453 7.257914 7.036696 5.951754 8.663754 2.471699 9.234695 4.341470 10.670820 0.000000 7.068110 6.283078 5.429181 3.966533 7.725864 3.454510 8.312482 5.896272 6.291372 4.657146 7.653883 3.441861 8.787846 2.168301 9.741385 2.190472 10.120947 1.095452 10.563693 6.034876 4.801389 8.383800 4.326943 8.662940 2.507047 10.280107 2.519069 10.934902 0.000000 6.206691 5.451689 6.256720 7.708711 3.983532 8.370932 3.456702 6.414282 5.880719 7.769136 4.647948 8.694679 3.449097 9.802030 2.170712 10.050962 2.191700 10.557340 1.095446 6.777444 8.534782 4.775527 8.521324 4.338790 10.397115 2.512856 10.829701 2.521272 11.648133 0.000000 0.990174 3.295680 4.441842 4.685495 3.936420 3.863892 5.377566 1.980025 5.737464 2.435642 6.114303 6.081262 3.709245 4.804142 6.320768 6.694929 4.974113 6.153127 6.168696 6.632577 2.214248 7.201281 6.856384 2.828656 4.674623 7.371781 7.789961 5.229942 6.955098 7.134509 0.000000 C18H12O 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 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,18,16,17,15,14,12,13,11,9,10,7,6,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s2;s3;s6s8;s7s9;s4;s5;s6;s7;s12;s13;s14s16;s15s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9076436 0.2546450 0.1988550 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= 9591 NPrTT= 49890 LenC2= 8637 LenP2D= 28903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -767.108868016489 -767.189972114021 -0.081104097532 -767.304705178531 -0.114733064510 -766.994243536996 0.310461641536 -767.312763647163 -0.318520110168 -767.346841022232 -0.034077375069 -767.347081727106 -0.000240704874 -767.347135709963 -0.000053982857 -767.347137714839 -0.000002004876 -767.347224426640 -0.000086711801 -767.347224532869 -0.000000106229 -767.347224687743 -0.000000154874 -767.347224810334 -0.000000122591 -767.347224825751 -0.000000015417 -767.347224826228 -0.000000000477 -767.347224826300 -0.000000000072 -767.347224826282 0.000000000018 -767.347224826 17 7.633967729539e+02 -4.301087014122e+03 1.511808692665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.00D-14 1.04D-09 XBig12= 1.30D+03 1.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.00D-14 1.04D-09 XBig12= 1.78D+02 2.20D+00. 93 vectors produced by pass 2 Test12= 1.00D-14 1.04D-09 XBig12= 1.57D+00 1.33D-01. 93 vectors produced by pass 3 Test12= 1.00D-14 1.04D-09 XBig12= 9.06D-04 2.56D-03. 78 vectors produced by pass 4 Test12= 1.00D-14 1.04D-09 XBig12= 1.07D-07 3.72D-05. 17 vectors produced by pass 5 Test12= 1.00D-14 1.04D-09 XBig12= 8.68D-12 3.50D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.04D-09 XBig12= 5.50D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.558 -4.607 213.077 -0.001 0.003 74.118 782.827 -24.044 498.784 -0.002 0.009 112.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2315.500S 2017-05-25T10:54:00.000+02:00 -18.80166 -9.97646 -9.92789 -9.92451 -9.92061 -9.92001 -9.91863 -9.91428 -9.90856 -9.90780 -9.90676 -9.90642 -9.90631 -9.90590 -9.90515 -9.90338 -9.90244 -9.90073 -9.89258 -0.97972 -0.80572 -0.78389 -0.75058 -0.73203 -0.70055 -0.69586 -0.66629 -0.65570 -0.64374 -0.58417 -0.57262 -0.56587 -0.54098 -0.52989 -0.50902 -0.48015 -0.47320 -0.45651 -0.43534 -0.42969 -0.41827 -0.40344 -0.39136 -0.38692 -0.37603 -0.37599 -0.36989 -0.36154 -0.35369 -0.33678 -0.33593 -0.33283 -0.33110 -0.31532 -0.29791 -0.29363 -0.29005 -0.27521 -0.26197 -0.25263 -0.24271 -0.21078 -0.19890 -0.18175 -0.07846 -0.06122 -0.04592 -0.01420 -0.01209 0.02526 0.03541 0.05785 0.08506 0.09282 0.11031 0.11456 0.11459 0.12760 0.12905 0.13617 0.13812 0.14714 0.16308 0.16342 0.17764 0.18916 0.19720 0.20813 0.21199 0.21684 0.22441 0.22746 0.23578 0.24047 0.24303 0.25612 0.26416 0.27388 0.27571 0.27655 0.29227 0.29244 0.30070 0.30473 0.31441 0.32678 0.33223 0.33712 0.33764 0.34816 0.34895 0.35026 0.35806 0.36107 0.36861 0.37391 0.37492 0.37891 0.38411 0.39148 0.39263 0.39854 0.39878 0.40738 0.41307 0.41617 0.41875 0.42727 0.43328 0.44407 0.45137 0.46246 0.47016 0.47999 0.48303 0.48550 0.50254 0.51095 0.52691 0.55016 0.55927 0.56614 0.58145 0.59343 0.60491 0.61119 0.62710 0.63207 0.63248 0.63874 0.65407 0.66571 0.67743 0.69142 0.72201 0.72274 0.72781 0.77150 0.78240 0.81895 0.84122 0.85268 0.87623 0.88514 0.91544 0.93659 0.95298 0.96048 0.97144 0.97568 0.99710 1.00229 1.01532 1.02756 1.03603 1.05675 1.10403 1.12109 1.13497 1.16401 1.17187 1.17425 1.20439 1.22146 1.24862 1.26627 1.27479 1.29253 1.36219 1.37953 1.42055 1.43274 1.51200 1.51853 1.74470 22.23647 22.43933 22.48471 22.52161 22.57208 22.58168 22.60674 22.61592 22.65357 22.67771 22.69075 22.70647 22.75219 22.76015 22.77222 22.78858 22.78948 22.81457 41.51932 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 29 30 31 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.479788 0.075087 0.323787 0.126995 0.194616 0.527690 0.437532 0.223544 -0.449499 -0.783494 -0.524103 -0.338136 -0.363958 -0.463739 -0.448941 -0.268646 -0.257266 -0.252271 -0.253117 0.223086 0.217497 0.236589 0.220586 0.318808 0.243073 0.240979 0.227349 0.224677 0.229049 0.228420 0.363593 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 15 16 17 18 19 O C C C C C C C C C C C C C C C C C C -0.116194 0.075087 0.323787 0.126995 0.194616 0.527690 0.437532 0.223544 -0.226413 -0.565997 -0.287514 -0.117550 -0.045150 -0.220666 -0.207962 -0.041297 -0.032589 -0.023222 -0.024697 0.00000 3.94431085e-01 3.61538816e-01 2.48092664e-05 3.75557954e+02 -4.60738788e+00 2.13076678e+02 -7.81080027e-04 2.84207015e-03 7.41184118e+01 -10.0775 -2.7389 -0.0003 0.0003 0.0006 10.2887 41.0810 74.2875 99.3368 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 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|A|A|A|A|A|A|A|A|A 41.0553 74.2867 99.3285 158.7753 193.4006 205.6220 280.0884 288.1138 316.4791 325.3788 372.4478 383.5173 401.5722 430.0484 458.6625 495.4520 496.9627 517.8514 536.6396 555.6948 569.7263 584.0950 622.3501 640.5014 670.4578 707.9607 709.6316 749.7977 757.3819 777.5339 821.1514 828.8175 835.6407 852.2308 855.1773 892.0237 894.6610 902.8411 952.8585 968.0751 984.0517 988.4309 990.1894 1004.9798 1029.6241 1039.1634 1053.3484 1104.3690 1140.1950 1165.3726 1174.9935 1181.3446 1190.1991 1219.6476 1237.6886 1269.5833 1270.5734 1281.8852 1317.1863 1330.7962 1383.9175 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