Gaussian 09 GINC-KIMIK2025 CBGUSER 000069131 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.08199999999994 0 1 AuxInfo=1/0/N:11,12,7,8,10,9,13,14,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1/rA:20OOOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30091.inp" -scrdir="/scratch/" chk=000069131.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 000069131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 11 12 9 17 10 18 13 19 14 20 13 14 9 11 13 10 12 14 12 11 15 16 1.363 0.9703 1.3629 0.9702 1.3605 0.981 1.3606 0.9811 1.2342 1.2342 1.3949 1.3948 1.4564 1.395 1.395 1.4562 1.3949 1.3948 1.0874 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 14 9 9 11 10 10 12 1 1 7 2 2 8 7 7 10 8 8 9 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 18 19 20 11 13 13 12 14 14 7 12 12 8 11 11 10 15 15 9 16 16 5 7 7 6 8 8 110.6732 110.6812 111.8542 111.8502 120.008 120.88 119.1116 119.9993 120.8685 119.1321 120.8783 119.12 120.0017 120.8742 119.1198 120.006 119.9935 121.3689 118.6339 119.9915 121.3596 118.6446 122.2452 112.4054 125.3494 122.2447 112.4017 125.3535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 19 19 20 20 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 10 10 13 13 14 14 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 11 11 11 11 7 12 8 11 5 7 6 8 1 12 1 12 10 15 10 15 3 5 3 5 2 11 2 11 9 16 9 16 4 6 4 6 8 16 8 16 7 15 7 15 -2.9448 177.0747 3.0664 -177.026 -0.0421 -179.9911 -0.0081 -179.949 -179.981 -0.0006 0.2481 -179.7715 -0.0047 179.2866 179.7703 -0.9385 149.7195 -30.2277 -30.0534 149.9994 179.9073 0.0005 -0.2458 179.8474 -0.0058 -179.2482 -179.8553 0.9022 -149.9117 30.1496 29.9365 -150.0022 179.9866 -0.7505 0.0058 179.2687 -179.9037 0.7858 0.0047 -179.3058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4267 LenP2D= 14937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01042 0.01367 0.01490 0.01884 0.01939 0.02016 0.02118 0.02156 0.02156 0.02160 0.02162 0.02168 0.02205 0.02214 0.03308 0.05628 0.06925 0.15219 0.15964 0.16000 0.16000 0.16000 0.19008 0.23110 0.23960 0.23986 0.24654 0.24990 0.25000 0.25000 0.25000 0.25000 0.26651 0.34723 0.35119 0.35195 0.37432 0.40325 0.42454 0.42784 0.45572 0.46352 0.46475 0.47059 0.50246 0.50957 0.51184 0.52357 0.52841 0.53323 0.55008 0.64906 0.82188 0.89359 RFO step: Lambda=-4.76772515D-07. 1 2 3 0.00150168 0.00000160 0.00000000 0.00000134 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.61212 1.91820 2.61212 1.91821 2.61660 1.88021 2.61659 1.88021 2.40906 2.40906 2.72661 2.67333 2.77960 2.72661 2.67333 2.77960 2.66065 2.66065 2.06375 2.06375 1.89628 1.89628 1.91046 1.91046 2.10288 2.06037 2.11994 2.10288 2.06037 2.11994 2.14614 2.06171 2.07533 2.14614 2.06171 2.07533 2.10497 2.09808 2.08013 2.10497 2.09808 2.08013 2.11092 2.00898 2.16328 2.11092 2.00898 2.16328 0.00067 -3.14113 0.00043 -3.14059 -0.00080 -3.14055 -0.00084 -3.14097 -3.14126 0.00054 0.00049 -3.14089 -0.00043 3.14127 3.14099 -0.00050 3.14091 0.00122 -0.00051 -3.14021 -3.14123 -0.00021 0.00035 3.14137 0.00032 -3.14147 -3.14125 0.00015 3.14152 0.00143 -0.00010 -3.14018 3.14131 -0.00009 -0.00048 3.14131 3.14131 -0.00039 0.00026 -3.14143 -0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00001 -0.00006 0.00001 0.00006 0.00006 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00010 0.00002 0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00007 -0.00007 0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00005 -0.00005 -0.00005 -0.00008 0.00006 -0.00007 0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00008 0.00004 -0.00009 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00009 0.00002 -0.00009 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 0.00006 0.00010 0.00006 0.00010 0.00033 0.00000 0.00032 0.00000 -0.00010 -0.00010 -0.00005 0.00006 -0.00012 -0.00005 0.00006 -0.00012 -0.00005 -0.00005 -0.00002 -0.00002 -0.00036 -0.00037 -0.00022 -0.00022 -0.00008 -0.00008 0.00016 -0.00008 -0.00008 0.00016 -0.00022 0.00014 0.00008 -0.00022 0.00014 0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00020 -0.00001 0.00021 -0.00020 -0.00001 0.00021 -0.00012 0.00009 -0.00056 -0.00100 0.00087 -0.00073 0.00014 -0.00030 -0.00033 -0.00054 -0.00111 -0.00132 0.00047 0.00006 0.00128 0.00087 0.00120 -0.00045 0.00041 -0.00124 -0.00011 0.00033 0.00058 0.00102 -0.00040 0.00007 -0.00113 -0.00065 -0.00074 -0.00120 -0.00003 -0.00050 0.00030 -0.00017 0.00050 0.00003 0.00005 0.00046 -0.00036 0.00005 -0.00014 -0.00004 -0.00014 -0.00004 -0.00062 0.00001 -0.00062 0.00001 0.00021 0.00021 0.00008 -0.00016 0.00009 0.00008 -0.00017 0.00010 0.00006 0.00006 -0.00001 -0.00001 0.00025 0.00026 0.00044 0.00043 0.00010 0.00010 -0.00020 0.00010 0.00010 -0.00020 0.00023 -0.00010 -0.00014 0.00024 -0.00010 -0.00014 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00008 0.00018 -0.00025 0.00008 0.00018 -0.00025 -0.00093 -0.00104 -0.00033 -0.00063 0.00061 -0.00093 0.00132 -0.00104 0.00010 0.00021 0.00111 0.00123 -0.00035 0.00013 -0.00140 -0.00092 0.00031 -0.00128 0.00133 -0.00026 -0.00088 -0.00058 -0.00207 -0.00176 0.00046 0.00009 0.00169 0.00131 0.00063 -0.00181 -0.00057 -0.00301 -0.00016 0.00021 -0.00027 0.00010 0.00081 0.00034 0.00052 0.00005 -0.00008 0.00006 -0.00008 0.00006 -0.00030 0.00001 -0.00029 0.00001 0.00011 0.00011 0.00003 -0.00010 -0.00002 0.00003 -0.00010 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00011 -0.00011 0.00021 0.00021 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00001 -0.00013 0.00017 -0.00004 -0.00013 0.00017 -0.00004 -0.00105 -0.00096 -0.00089 -0.00162 0.00148 -0.00166 0.00146 -0.00134 -0.00023 -0.00032 0.00000 -0.00009 0.00013 0.00019 -0.00011 -0.00005 0.00150 -0.00174 0.00174 -0.00150 -0.00099 -0.00025 -0.00148 -0.00074 0.00005 0.00016 0.00056 0.00066 -0.00011 -0.00301 -0.00060 -0.00350 0.00014 0.00004 0.00023 0.00013 0.00086 0.00080 0.00016 0.00010 2.61204 1.91827 2.61204 1.91827 2.61630 1.88022 2.61630 1.88022 2.40917 2.40917 2.72664 2.67323 2.77958 2.72664 2.67323 2.77958 2.66066 2.66066 2.06372 2.06372 1.89617 1.89617 1.91067 1.91067 2.10290 2.06039 2.11990 2.10290 2.06039 2.11990 2.14615 2.06175 2.07528 2.14615 2.06175 2.07528 2.10501 2.09804 2.08014 2.10501 2.09804 2.08014 2.11079 2.00915 2.16324 2.11079 2.00915 2.16324 -0.00038 3.14110 -0.00046 3.14097 0.00068 3.14098 0.00063 3.14088 -3.14149 0.00021 0.00050 -3.14098 -0.00030 3.14146 3.14088 -0.00055 -3.14077 -0.00052 0.00122 3.14148 3.14097 -0.00046 -0.00113 3.14063 0.00038 -3.14131 -3.14069 0.00081 3.14141 -0.00157 -0.00070 3.13951 3.14145 -0.00005 -0.00025 3.14144 -3.14101 0.00041 0.00042 -3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000042 0.007749 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003458e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 11 12 9 17 10 18 13 19 14 20 13 14 9 11 13 10 12 14 12 11 15 16 1.3823 1.0151 1.3823 1.0151 1.3846 0.995 1.3846 0.995 1.2748 1.2748 1.4429 1.4147 1.4709 1.4429 1.4147 1.4709 1.408 1.408 1.0921 1.0921 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 9 10 13 14 9 9 11 10 10 12 1 1 7 2 2 8 7 7 10 8 8 9 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 18 19 20 11 13 13 12 14 14 7 12 12 8 11 11 10 15 15 9 16 16 5 7 7 6 8 8 108.6489 108.6488 109.4613 109.4615 120.486 118.0504 121.4635 120.486 118.0504 121.4635 122.9648 118.1273 118.9079 122.9648 118.1274 118.9078 120.6061 120.2112 119.1827 120.6061 120.2112 119.1827 120.9469 115.1061 123.9469 120.9468 115.1063 123.9468 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 17 17 18 18 19 19 20 20 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 9 9 10 10 13 13 14 14 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 11 11 11 7 12 8 11 5 7 6 8 1 12 1 12 10 15 10 15 3 5 3 5 2 11 2 11 9 16 9 16 4 6 4 6 8 16 8 16 7 15 7 0.0385 180.0267 0.0246 180.0573 -0.0456 180.0596 -0.0479 180.0358 -179.9811 0.0307 0.0283 -179.9598 -0.0247 179.9813 179.9655 -0.0285 -180.0389 0.0699 -0.0294 180.0794 180.021 -0.0118 0.0199 179.987 0.0186 -179.9929 -179.9802 0.0083 179.9956 0.0822 -0.0055 180.0811 179.9836 -0.005 -0.0276 179.9837 -180.0163 -0.0222 0.015 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08199999999994 AuxInfo=1/0/N:11,12,7,8,10,9,13,14,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1/rA:20OOOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.515460 0.000000 4.090607 4.923510 0.000000 4.923938 4.091611 7.179147 0.000000 2.758768 5.927179 2.272872 6.938787 0.000000 5.927185 2.757725 6.936842 2.272930 7.420143 0.000000 2.398940 3.653176 2.341433 4.917487 2.392534 5.068883 0.000000 3.653403 2.398930 4.916990 2.341352 5.069481 2.392409 2.789717 0.000000 1.362962 4.152551 3.585604 4.099238 2.948753 4.767260 1.394912 2.416013 0.000000 4.152592 1.362923 4.098938 3.586252 4.767317 2.948209 2.415831 1.394996 2.789736 0.000000 3.667214 2.377660 2.730366 4.712874 3.569369 4.321697 1.394844 2.416115 2.416097 1.394810 0.000000 2.377788 3.667259 4.712188 2.730104 4.322420 3.569572 2.416083 1.394973 1.394917 2.416175 2.789998 0.000000 2.843011 4.835678 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13220 0.85953 0.94403 0.88084 1.05236 1.14487 1.29743 0.20725 0.37009 0.50797 1.13220 0.85953 0.94402 0.88077 1.05250 1.14484 1.29743 0.20721 0.37005 0.50796 1.13229 0.85944 0.95197 0.87426 1.09047 1.14255 1.24245 0.28540 0.34310 0.47798 1.13229 0.85944 0.95195 0.87436 1.09030 1.14220 1.24292 0.28533 0.34292 0.47844 1.13247 0.85923 0.96878 0.86287 1.20922 1.14499 1.04661 0.33747 0.33456 0.36591 1.13247 0.85923 0.96878 0.86282 1.20938 1.14523 1.04625 0.33768 0.33444 0.36583 1.17418 0.81393 0.75192 0.39006 0.89532 0.93824 0.84482 -0.06077 -0.16777 0.24578 1.17418 0.81393 0.75191 0.39022 0.89533 0.93821 0.84481 -0.06067 -0.16761 0.24583 1.17434 0.81386 0.77219 0.28800 0.92257 0.83452 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AuxInfo=1/0/N:11,12,7,8,10,9,13,14,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1/rA:20OOOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.627500 0.000000 4.270024 5.006151 0.000000 5.006155 4.270022 7.410841 0.000000 2.614028 6.075049 2.314705 7.071593 0.000000 6.075049 2.614026 7.071589 2.314704 7.470605 0.000000 2.482533 3.696580 2.410205 5.064040 2.425480 5.100522 0.000000 3.696581 2.482532 5.064037 2.410206 5.100522 2.425480 2.826056 0.000000 1.382275 4.245471 3.725236 4.205145 2.869423 4.875626 1.442862 2.451894 0.000000 4.245472 1.382274 4.205142 3.725237 4.875626 2.869423 2.451894 1.442862 2.863681 0.000000 3.760664 2.393325 2.797190 4.865411 3.695936 4.275658 1.414666 2.455246 2.480769 1.407954 0.000000 2.393324 3.760663 4.865409 2.797194 4.275657 3.695937 2.455245 1.414667 1.407953 2.480770 2.841202 0.000000 2.889994 4.910437 1.384643 6.494085 1.274820 6.550564 1.470900 4.296490 2.498283 3.806441 2.517347 3.785400 0.000000 4.910437 2.889993 6.494082 1.384641 6.550563 1.274822 4.296490 1.470900 3.806440 2.498284 3.785400 2.517347 5.767161 0.000000 4.655328 2.605669 2.455167 5.836064 4.022258 4.934939 2.179158 3.445544 3.471756 2.162048 1.092088 3.933290 2.749570 4.658020 0.000000 2.605669 4.655327 5.836063 2.455170 4.934939 4.022258 3.445544 2.179158 2.162048 3.471757 3.933290 1.092088 4.658020 2.749569 5.025377 0.000000 1.015069 6.043954 3.711356 5.950758 1.722693 6.831010 2.504346 4.409866 1.959180 4.689064 3.909804 3.236513 2.350143 5.729945 4.629364 3.594659 0.000000 6.043953 1.015072 5.950756 3.711349 6.831009 1.722686 4.409866 2.504343 4.689062 1.959180 3.236515 3.909801 5.729947 2.350138 3.594661 4.629360 6.591716 0.000000 4.752382 5.993955 0.994964 8.315563 2.376778 8.058171 3.260342 6.003475 4.448877 5.194812 3.787271 5.689554 1.955809 7.448699 3.421847 6.602758 4.022977 6.944012 0.000000 5.993959 4.752380 8.315563 0.994964 8.058175 2.376778 6.003477 3.260343 5.194815 4.448878 5.689557 3.787275 7.448703 1.955809 6.602760 3.421850 6.944014 4.022970 9.238859 0.000000 1.3759673 0.4231610 0.3236322 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4251 LenP2D= 14829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.28D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -758.621256547333 -758.717263408773 -0.096006861440 -758.798826764572 -0.081563355799 -758.168272375737 0.630554388835 -758.863220401894 -0.694948026157 -758.916639391059 -0.053418989165 -758.923080478644 -0.006441087585 -758.923410918895 -0.000330440251 -758.923416944535 -0.000006025640 -758.923418911907 -0.000001967372 -758.923436214053 -0.000017302146 -758.923436322829 -0.000000108776 -758.923436270970 0.000000051859 -758.923436361614 -0.000000090645 -758.923436364399 -0.000000002785 -758.923436364470 -0.000000000070 -758.923436364478 -0.000000000008 -758.923436364485 -0.000000000008 -758.923436364 18 7.567284685837e+02 -3.538497001659e+03 1.144018446235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01363851e-04 -2.73997721e-04 -7.09000879e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.015002375 0.027213621 -0.007028801 -0.015146166 -0.027274948 0.007064019 0.002776908 -0.022992887 -0.007845232 -0.002726577 0.022924367 0.007835286 -0.030048382 0.034359296 0.007870318 0.030095350 -0.034443259 -0.007816599 -0.000180790 -0.021604580 0.000526674 0.000010226 0.021539667 -0.000469954 0.004219783 0.011582263 0.001267182 -0.004104620 -0.011516115 -0.001310215 0.004194052 -0.013632514 0.000458427 -0.004205742 0.013510042 -0.000436113 0.016980846 -0.014087928 -0.003527046 -0.016959492 0.014353420 0.003432479 -0.001868605 -0.002327324 -0.000940284 0.001873819 0.002374235 0.000940195 -0.024160573 -0.001036550 0.006441364 0.024284242 0.001068962 -0.006447360 -0.011652025 -0.000232628 0.001836003 0.011615372 0.000222860 -0.001850343 0.034443259 0.013982140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.954579242432 -758.954598040895 -0.000018798464 -758.954594825436 0.000003215459 -758.954598446530 -0.000003621094 -758.954598533314 -0.000000086784 -758.954598544884 -0.000000011570 -758.954598545169 -0.000000000285 -758.954598545164 0.000000000005 -758.954598545164 0.000000000000 -758.954598545164 0.000000000000 -758.954598545 10 7.556975922593e+02 -3.510497568802e+03 1.130680862183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -18.838939 -18.838938 -18.797897 -18.797896 -18.794245 -18.794243 -10.068577 -10.068558 -9.995215 -9.995200 -9.957364 -9.957341 -9.934388 -9.934370 -1.047924 -1.047867 -0.986176 -0.985268 -0.959204 -0.958786 -0.809621 -0.746145 -0.697123 -0.667097 -0.602072 -0.591484 -0.567675 -0.527842 -0.514881 -0.479137 -0.460043 -0.450055 -0.436944 -0.434022 -0.426793 -0.422448 -0.408851 -0.379389 -0.378441 -0.363260 -0.361804 -0.352068 -0.326236 -0.321527 -0.303436 -0.302884 -0.279436 -0.267589 -0.266412 -0.259037 -0.201637 -0.132271 -0.070907 -0.045680 0.007613 0.015744 0.019833 0.072047 0.078330 0.101676 0.107113 0.118453 0.145291 0.147124 0.152621 0.176825 0.187457 0.204322 0.215581 0.225310 0.229799 0.244185 0.249177 0.249221 0.270198 0.304135 0.309730 0.319163 0.337855 0.344553 0.346885 0.362260 0.366456 0.382919 0.384282 0.394748 0.400662 0.414125 0.422948 0.424066 0.427266 0.442140 0.468387 0.494536 0.508363 0.512371 0.543999 0.578068 0.584632 0.596229 0.610425 0.642944 0.647430 0.670238 0.696978 0.697536 0.706845 0.726483 0.745142 0.752291 0.752375 0.780732 0.798926 0.801514 0.825656 0.900635 0.910089 0.927984 0.933338 0.974503 0.985498 0.991965 1.003746 1.018172 1.046026 1.063121 1.119807 1.140471 1.150559 1.172017 1.324091 1.384514 1.548776 1.557045 1.683026 1.706845 1.709416 1.770736 22.200079 22.430626 22.476010 22.538144 22.594623 22.640476 22.701549 22.750619 41.430959 41.436364 41.508137 41.510786 41.520657 41.542751 29.115800 29.115937 29.117283 29.117355 29.115843 29.116282 15.955703 15.957808 15.954968 15.956698 15.952167 15.954645 15.952216 15.954221 2.492816 2.495485 2.541820 2.556998 2.851550 2.857716 1.642335 1.708329 1.864630 1.755027 2.006495 1.602289 1.919829 1.777446 1.632734 2.031731 1.809241 2.432735 1.985697 1.402365 1.562737 1.931081 1.470732 1.781355 1.486948 2.278014 2.305175 1.688379 2.302157 2.123847 2.391281 2.406936 1.983189 2.554974 1.403859 2.537233 1.936701 1.968029 2.292012 1.750200 2.154805 1.603688 1.587302 1.976551 2.167113 2.105000 2.139757 2.595678 2.508309 1.626648 1.843785 2.079686 1.675753 2.317426 1.641772 2.361693 1.213135 1.248240 1.919143 1.586324 1.479804 1.288296 1.806912 1.415164 2.797865 1.743115 1.845526 2.711217 1.568396 1.770147 2.433684 2.236255 1.924691 1.470401 2.591977 2.388955 1.554982 2.406161 2.001011 2.382097 1.581077 2.404776 2.476841 2.653869 2.723130 2.909712 2.681700 2.646684 3.022737 2.650486 2.524924 2.148312 2.677243 2.603397 2.595331 2.600575 2.300688 2.599009 3.071271 2.836789 2.322279 2.753604 2.765056 3.005602 2.895549 2.934603 2.905692 2.642280 2.953055 2.747872 2.818080 2.920520 3.070261 2.836066 2.965825 3.018076 2.813440 2.932837 4.834144 4.900451 5.200207 5.166606 5.073533 5.147137 57.412559 57.406932 57.401138 57.405591 57.406242 57.389030 57.399893 57.382062 105.853846 105.852915 105.842356 105.841592 105.846858 105.842925 7.556975922593D+02 PT947S Sat Jun 3 14:31:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C H H H H H H -0.396586 -0.396516 -0.399914 -0.400142 -0.262109 -0.262116 0.174291 0.173859 0.164271 0.164478 -0.450797 -0.450762 0.107538 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0.82566 0.90064 0.91009 0.92798 0.93334 0.97450 0.98550 0.99196 1.00375 1.01817 1.04603 1.06312 1.11981 1.14047 1.15056 1.17202 1.32409 1.38451 1.54878 1.55705 1.68303 1.70684 1.70942 1.77074 22.20008 22.43063 22.47601 22.53814 22.59462 22.64048 22.70155 22.75062 41.43096 41.43636 41.50814 41.51079 41.52066 41.54275 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 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 -18.83894 -18.83894 -18.79790 -18.79790 -18.79424 -18.79424 -10.06858 -10.06856 -9.99522 -9.99520 -9.95736 -9.95734 -9.93439 -9.93437 -1.04792 -1.04787 -0.98618 -0.98527 -0.95920 -0.95879 -0.80962 -0.74614 -0.69712 -0.66710 -0.60207 -0.59148 -0.56768 -0.52784 -0.51488 -0.47914 -0.46004 -0.45006 -0.43694 -0.43402 -0.42679 -0.42245 -0.40885 -0.37939 -0.37844 -0.36326 -0.36180 -0.35207 -0.32624 -0.32153 -0.30344 -0.30288 -0.27944 -0.26759 -0.26641 -0.25904 -0.20164 -0.13227 -0.07091 -0.04568 0.00761 0.01574 0.01983 0.07205 0.07833 0.10168 0.10711 0.11845 0.14529 0.14712 0.15262 0.17682 0.18746 0.20432 0.21558 0.22531 0.22980 0.24419 0.24918 0.24922 0.27020 0.30413 0.30973 0.31916 0.33785 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0.23585 0.36030 0.50761 1.13229 0.85944 0.94731 0.89872 1.06624 1.12192 1.27221 0.23589 0.36030 0.50757 1.13234 0.85939 0.95354 0.88936 1.06794 1.11596 1.26849 0.27955 0.34185 0.50607 1.13234 0.85939 0.95354 0.88936 1.06791 1.11598 1.26850 0.27952 0.34187 0.50609 1.13250 0.85922 0.96662 0.87930 1.20300 1.12389 1.05566 0.37579 0.31112 0.40837 1.13250 0.85922 0.96662 0.87930 1.20301 1.12387 1.05567 0.37578 0.31110 0.40840 1.17427 0.81398 0.74858 0.44122 0.88051 0.92000 0.83451 -0.05497 -0.19625 0.26644 1.17427 0.81398 0.74858 0.44122 0.88051 0.92000 0.83450 -0.05497 -0.19624 0.26645 1.17442 0.81391 0.76937 0.34000 0.91056 0.82680 0.79925 0.03264 -0.00555 0.18961 1.17442 0.81391 0.76937 0.34000 0.91056 0.82680 0.79925 0.03265 -0.00554 0.18960 1.17432 0.81400 0.74928 0.58622 0.90987 0.95325 0.76698 0.09250 0.18007 0.22231 1.17432 0.81400 0.74928 0.58622 0.90987 0.95325 0.76698 0.09250 0.18007 0.22232 1.17462 0.81386 0.80567 0.22058 0.92502 0.78949 0.73074 0.13315 0.06425 0.16911 1.17462 0.81386 0.80567 0.22058 0.92504 0.78949 0.73072 0.13313 0.06424 0.16913 0.50567 0.19538 0.50567 0.19538 0.44949 0.15942 0.44949 0.15943 0.46860 0.13498 0.46860 0.13498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C H H H H H H -0.401896 -0.401896 -0.414500 -0.414500 -0.315477 -0.315479 0.171707 0.171705 0.148982 0.148984 -0.448801 -0.448802 0.173523 0.173524 0.298955 0.298954 0.391089 0.391089 0.396419 0.396420 0.00000 -6.33463453e-05 4.91141745e-05 1.73413531e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0001 0.0044 0.0044 -62.9736 -86.9259 -80.5399 16.0194 0.2581 0.7607 13.8395 -10.1128 -3.7268 16.0194 0.2581 0.7607 -0.0088 -0.0063 0.0534 -0.0055 0.0057 0.0428 0.0031 -0.0075 0.0189 -0.0735 -2270.1475 -984.9980 -80.2675 364.8941 -41.4345 30.3747 12.9723 -49.5120 10.5996 -524.8327 -469.1632 -171.9051 15.4016 -14.1836 -3.2692 0 -758.9545985 2.784E-9 5.566E-5 10.2893562,-7.5185893,-2.770767,11.9100549,0.1919146,0.5655951 C01 [X(C8H6O6)] -0.0000633 0.0000491 0.0017341 @ -0.000000072 0.000032557 0.000037747 0.000000169 -0.000031438 0.000014686 -0.000014170 0.000084300 0.000048607 0.000010261 -0.000080863 0.000045864 -0.000058131 0.000044048 0.000111077 0.000048146 -0.000038036 0.000118517 0.000005614 -0.000013460 0.000063590 -0.000010128 0.000016510 0.000045250 -0.000020696 0.000001256 -0.000039541 0.000018595 0.000000176 0.000072606 0.000002646 0.000021549 -0.000042019 -0.000001985 -0.000021482 0.000046518 0.000065312 -0.000072986 -0.000201449 -0.000048658 0.000061372 -0.000196459 -0.000002508 0.000013091 0.000004879 0.000002234 -0.000012987 -0.000002191 0.000016664 -0.000050080 -0.000056641 -0.000013265 0.000046724 -0.000072638 -0.000010977 -0.000002082 0.000002157 0.000010950 0.000001833 -0.000000560 192.08199999999994 AuxInfo=1/0/N:11,12,7,8,10,9,13,14,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1/rA:20OOOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000069131 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:11,12,7,8,10,9,13,14,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1/rA:20OOOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29901.inp" -scrdir="/scratch/" chk=000069131-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 000069131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000200 0.000057 0.003430 0.001110 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.572720e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.1645411106 152 360 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:11,12,7,8,10,9,13,14,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1/rA:20OOOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.627500 0.000000 4.270024 5.006150 0.000000 5.006154 4.270022 7.410840 0.000000 2.614029 6.075048 2.314705 7.071593 0.000000 6.075049 2.614026 7.071588 2.314703 7.470605 0.000000 2.482534 3.696580 2.410204 5.064040 2.425480 5.100521 0.000000 3.696581 2.482532 5.064037 2.410206 5.100522 2.425479 2.826057 0.000000 1.382276 4.245471 3.725235 4.205145 2.869423 4.875625 1.442862 2.451894 0.000000 4.245472 1.382274 4.205142 3.725236 4.875626 2.869422 2.451894 1.442862 2.863681 0.000000 3.760664 2.393324 2.797190 4.865411 3.695936 4.275657 1.414666 2.455246 2.480769 1.407954 0.000000 2.393324 3.760663 4.865408 2.797194 4.275657 3.695937 2.455245 1.414668 1.407953 2.480770 2.841202 0.000000 2.889994 4.910437 1.384643 6.494085 1.274820 6.550564 1.470901 4.296490 2.498283 3.806441 2.517348 3.785399 0.000000 4.910436 2.889993 6.494081 1.384641 6.550563 1.274822 4.296489 1.470899 3.806440 2.498283 3.785400 2.517347 5.767161 0.000000 4.655329 2.605669 2.455166 5.836064 4.022258 4.934939 2.179158 3.445545 3.471756 2.162048 1.092087 3.933289 2.749571 4.658020 0.000000 2.605669 4.655327 5.836063 2.455170 4.934940 4.022258 3.445545 2.179158 2.162049 3.471756 3.933290 1.092088 4.658020 2.749569 5.025378 0.000000 1.015069 6.043954 3.711356 5.950758 1.722694 6.831009 2.504346 4.409866 1.959180 4.689064 3.909804 3.236512 2.350143 5.729944 4.629364 3.594659 0.000000 6.043952 1.015072 5.950756 3.711349 6.831009 1.722686 4.409866 2.504343 4.689062 1.959179 3.236514 3.909801 5.729946 2.350138 3.594661 4.629360 6.591716 0.000000 4.752383 5.993955 0.994965 8.315563 2.376778 8.058171 3.260342 6.003476 4.448877 5.194812 3.787272 5.689554 1.955809 7.448700 3.421847 6.602759 4.022978 6.944012 0.000000 5.993958 4.752380 8.315562 0.994964 8.058175 2.376778 6.003477 3.260343 5.194815 4.448878 5.689557 3.787275 7.448703 1.955809 6.602759 3.421850 6.944014 4.022970 9.238859 0.000000 C8H6O6 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 0 192.08199999999994 AuxInfo=1/0/N:11,12,7,8,10,9,13,14,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1/rA:20OOOOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.3759673 0.4231610 0.3236322 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= 4656 NPrTT= 24622 LenC2= 4251 LenP2D= 14829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.28D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -758.662076892164 -758.749873862099 -0.087796969935 -758.829765535576 -0.079891673477 -758.137475408930 0.692290126645 -758.888848213590 -0.751372804659 -758.949149098140 -0.060300884551 -758.954236289029 -0.005087190889 -758.954566212888 -0.000329923859 -758.954573490482 -0.000007277594 -758.954575803095 -0.000002312612 -758.954601737854 -0.000025934759 -758.954601914592 -0.000000176738 -758.954601880836 0.000000033755 -758.954601923556 -0.000000042720 -758.954601926402 -0.000000002846 -758.954601926463 -0.000000000061 -758.954601926492 -0.000000000029 -758.954601926 17 7.556975858722e+02 -3.510497635380e+03 1.130680906471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407886. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 5.78D+02 1.63D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 1.47D+02 2.31D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 8.35D-01 1.49D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 8.08D-04 4.71D-03. 56 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 2.73D-07 9.16D-05. 16 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 2.11D-11 5.73D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 1.95D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 314 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.120 3.900 127.476 -0.003 -0.002 42.896 363.829 0.049 352.038 -0.020 -0.011 61.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.700S Sat Jun 3 14:34:54 2017 -18.83894 -18.83894 -18.79790 -18.79790 -18.79425 -18.79424 -10.06858 -10.06856 -9.99521 -9.99520 -9.95736 -9.95734 -9.93439 -9.93437 -1.04792 -1.04787 -0.98618 -0.98527 -0.95920 -0.95879 -0.80962 -0.74614 -0.69712 -0.66710 -0.60207 -0.59148 -0.56767 -0.52784 -0.51488 -0.47914 -0.46004 -0.45006 -0.43694 -0.43402 -0.42679 -0.42245 -0.40885 -0.37939 -0.37844 -0.36326 -0.36180 -0.35207 -0.32624 -0.32153 -0.30344 -0.30288 -0.27944 -0.26759 -0.26641 -0.25904 -0.20164 -0.13227 -0.07091 -0.04568 0.00761 0.01574 0.01983 0.07204 0.07833 0.10168 0.10711 0.11845 0.14529 0.14712 0.15262 0.17683 0.18746 0.20432 0.21558 0.22531 0.22981 0.24419 0.24917 0.24922 0.27019 0.30413 0.30973 0.31917 0.33785 0.34456 0.34688 0.36226 0.36646 0.38292 0.38428 0.39475 0.40067 0.41412 0.42295 0.42406 0.42727 0.44214 0.46838 0.49454 0.50837 0.51237 0.54400 0.57807 0.58463 0.59623 0.61043 0.64294 0.64744 0.67024 0.69697 0.69753 0.70685 0.72648 0.74514 0.75229 0.75237 0.78073 0.79893 0.80151 0.82566 0.90064 0.91009 0.92798 0.93334 0.97450 0.98550 0.99197 1.00375 1.01818 1.04603 1.06313 1.11981 1.14046 1.15056 1.17203 1.32410 1.38452 1.54877 1.55704 1.68303 1.70684 1.70941 1.77074 22.20008 22.43063 22.47601 22.53815 22.59462 22.64048 22.70155 22.75062 41.43096 41.43636 41.50814 41.51079 41.52066 41.54275 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 O O O O O O C C C C C C C C H H H H H H -0.401895 -0.401894 -0.414501 -0.414500 -0.315471 -0.315474 0.171734 0.171731 0.148962 0.148964 -0.448795 -0.448796 0.173504 0.173505 0.298954 0.298953 0.391090 0.391090 0.396419 0.396420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C C C C C -0.010804 -0.010804 -0.018082 -0.018081 -0.315471 -0.315474 0.171734 0.171731 0.148962 0.148964 -0.149841 -0.149843 0.173504 0.173505 0.00000 -1.35492273e-06 1.82539915e-06 1.73639575e-03 1.82120339e+02 3.90049599e+00 1.27475575e+02 -3.03411339e-03 -2.14025102e-03 4.28963583e+01 -3.9386 -0.0010 -0.0010 -0.0009 9.1081 10.6780 63.3948 94.1910 106.7584 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 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