Gaussian 09 GINC-KIMIK2026 CBGUSER 000020492 EM64L-G09RevD.01 26-Apr-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 168.14979999999997 0 1 AuxInfo=1/0/N:9,8,14,12,13,10,11,7,6,4,3,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s3s6;s2;s3;s5;s5;s10;s11;s12s13;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7937.inp" -scrdir="/scratch/" chk=000020492.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 000020492 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 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 5 6 3 4 8 7 9 15 10 11 7 16 17 18 19 20 21 22 23 12 24 13 25 14 26 14 27 28 1.395 1.4469 1.3948 1.3948 1.3947 1.4937 1.3948 1.4935 1.0882 1.3949 1.3948 1.3948 1.0876 1.0867 1.0949 1.0948 1.0956 1.0949 1.0957 1.0948 1.3949 1.0875 1.3949 1.0875 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 4 2 2 7 1 1 2 1 1 10 1 1 7 3 3 6 2 2 2 18 18 19 3 3 3 21 21 22 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 4 8 8 7 9 9 2 15 15 10 11 11 7 16 16 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 120.0349 119.9939 119.9712 120.0064 120.9139 119.0797 119.9949 120.9653 119.0398 119.9997 119.9749 120.0254 120.0164 119.9837 119.9999 120.002 120.9406 119.0575 120.0031 120.9545 119.0424 110.6253 110.6271 111.7592 109.4435 107.1229 107.1297 110.6316 111.7327 110.6345 107.1322 109.4468 107.1299 119.9968 120.95 119.0531 119.9951 120.9549 119.05 120.0065 120.0001 119.9933 120.0124 120.0007 119.9869 119.9893 120.0001 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 7 7 7 1 1 11 11 1 1 10 10 1 1 16 16 5 5 24 24 5 5 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 15 2 15 10 11 10 11 7 16 7 16 7 9 7 9 1 15 1 15 18 19 20 18 19 20 6 17 6 17 21 22 23 21 22 23 12 24 12 24 13 25 13 25 3 17 3 17 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -179.9583 0.0329 -0.0047 179.9865 90.0466 -90.0416 -89.907 90.0049 0.0047 -179.9946 179.9583 -0.041 -0.0047 -179.9993 -179.9791 0.0264 0.0047 -179.9865 179.9796 -0.0117 -60.6919 60.7552 -179.9635 119.3335 -119.2194 0.062 0.0047 -179.9991 179.9994 -0.0044 60.7482 -179.9816 -60.7124 -119.2464 0.0238 119.293 179.902 -0.0693 -0.0098 -179.9811 -179.902 0.0725 0.0098 179.9843 -0.0047 179.999 179.9946 -0.0016 0.0047 -179.988 179.9766 -0.0162 -0.0047 179.9921 -179.9797 0.0171 0.0004 -179.9915 179.9932 0.0013 -0.0004 179.9915 -179.9972 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5861 LenP2D= 20024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.78D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00849 0.00852 0.01469 0.01607 0.01644 0.01939 0.01943 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.06571 0.07190 0.07194 0.07196 0.14673 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16528 0.21987 0.22000 0.22117 0.23429 0.23813 0.24659 0.24848 0.25000 0.25001 0.25302 0.33045 0.33197 0.34091 0.34172 0.34257 0.34260 0.34266 0.34546 0.35054 0.35095 0.35105 0.35162 0.35264 0.35271 0.35287 0.35609 0.38791 0.42181 0.42194 0.42459 0.42602 0.45885 0.46473 0.46482 0.46485 0.46493 0.46496 0.46795 0.49052 RFO step: Lambda=-5.50586995D-06. 1 2 3 0.00175769 0.00000204 0.00000000 0.00000181 0.00000102 0.00000102 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 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 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 2.68023 2.83896 2.67729 2.69850 2.67701 2.87099 2.67691 2.87081 2.07274 2.68300 2.68300 2.67030 2.07105 2.07257 2.09202 2.09203 2.08583 2.09202 2.08614 2.09201 2.67242 2.07141 2.67243 2.07141 2.67284 2.07136 2.67283 2.07136 2.07120 2.10786 2.06514 2.11018 2.08133 2.10774 2.09412 2.07184 2.10997 2.10138 2.12930 2.07518 2.07871 2.10641 2.10643 2.07035 2.09790 2.08921 2.09607 2.12087 2.08027 2.08205 1.94783 1.94778 1.94100 1.86393 1.87975 1.87975 1.94792 1.94033 1.94794 1.88003 1.86382 1.88004 2.10723 2.08253 2.09342 2.10724 2.08254 2.09340 2.09754 2.09053 2.09512 2.09754 2.09053 2.09512 2.08647 2.09834 2.09837 -3.14152 0.00010 0.00001 -3.14156 1.57067 -1.56925 -1.57086 1.57241 0.00000 3.14155 3.14153 -0.00010 0.00000 -3.14157 -3.14155 0.00007 -0.00001 3.14155 3.14154 -0.00008 -1.04134 1.04273 -3.14091 2.10029 -2.09882 0.00072 0.00002 -3.14158 3.14158 -0.00001 1.04239 -3.14127 -1.04171 -2.09918 0.00035 2.09991 -3.14045 0.00133 -0.00049 3.14128 3.14045 -0.00135 0.00049 -3.14131 -0.00002 3.14157 -3.14157 0.00002 0.00028 -3.14144 -3.14150 -0.00003 -0.00028 3.14142 3.14151 0.00004 -0.00006 -3.14158 -3.14153 0.00014 0.00006 3.14159 3.14154 -0.00012 -0.00014 0.00001 -0.00025 0.00041 -0.00034 -0.00017 -0.00028 -0.00023 -0.00001 -0.00007 -0.00007 -0.00027 -0.00008 0.00006 0.00012 0.00012 -0.00032 0.00011 -0.00031 0.00011 -0.00022 -0.00006 -0.00022 -0.00006 -0.00020 -0.00003 -0.00019 -0.00003 -0.00006 -0.00016 0.00003 0.00012 -0.00015 -0.00012 0.00026 -0.00019 -0.00011 0.00030 0.00016 -0.00013 -0.00003 -0.00003 -0.00003 0.00005 -0.00014 -0.00015 0.00029 0.00029 -0.00038 0.00009 0.00008 0.00008 -0.00009 -0.00027 0.00009 0.00009 0.00007 -0.00001 0.00007 0.00006 -0.00026 0.00006 -0.00008 -0.00023 0.00031 -0.00008 -0.00023 0.00031 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00012 -0.00012 0.00000 0.00012 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 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 -0.00029 0.00021 0.00026 0.00075 -0.00112 -0.00076 -0.00053 -0.00103 0.00050 -0.00005 -0.00005 -0.00097 0.00015 0.00038 0.00034 0.00034 0.00023 0.00032 0.00026 0.00032 -0.00073 0.00026 -0.00074 0.00026 -0.00002 0.00011 -0.00001 0.00011 0.00005 -0.00055 0.00041 0.00014 -0.00010 0.00029 -0.00018 0.00004 -0.00009 0.00005 -0.00016 0.00037 -0.00020 -0.00024 -0.00022 0.00046 -0.00035 -0.00008 0.00042 0.00017 -0.00069 0.00052 -0.00042 -0.00042 -0.00029 -0.00128 0.00125 0.00124 -0.00047 -0.00036 -0.00047 0.00133 -0.00125 0.00133 -0.00030 -0.00056 0.00086 -0.00030 -0.00056 0.00086 0.00000 -0.00043 0.00043 0.00001 -0.00044 0.00043 0.00013 -0.00006 -0.00007 -0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00015 -0.00009 0.00010 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00111 -0.00110 0.00000 0.00108 -0.00113 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00112 0.00000 0.00112 -0.00113 -0.00001 0.00112 0.00014 0.00012 -0.00004 -0.00006 -0.00014 -0.00013 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00006 0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00009 -0.00001 -0.00081 0.00055 0.00008 0.00003 -0.00023 0.00003 -0.00041 -0.00006 -0.00006 0.00010 -0.00038 -0.00009 0.00015 0.00016 -0.00126 0.00014 -0.00123 0.00014 0.00007 -0.00038 0.00006 -0.00038 -0.00046 -0.00016 -0.00045 -0.00015 -0.00020 -0.00023 -0.00030 0.00053 -0.00055 -0.00080 0.00135 -0.00090 -0.00047 0.00137 0.00099 -0.00111 0.00012 0.00003 0.00001 -0.00004 -0.00060 -0.00112 0.00172 0.00136 -0.00196 0.00060 0.00060 0.00062 0.00025 -0.00220 0.00032 0.00030 0.00056 0.00090 0.00055 0.00006 -0.00227 0.00006 -0.00014 -0.00136 0.00150 -0.00014 -0.00136 0.00150 0.00024 0.00021 -0.00046 0.00025 0.00021 -0.00046 -0.00017 0.00010 0.00007 -0.00001 -0.00006 0.00000 -0.00005 0.00003 0.00062 0.00003 0.00061 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00006 -0.00003 0.00002 0.00088 -0.00108 -0.00010 0.00092 -0.00104 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00109 -0.00002 0.00105 -0.00110 -0.00003 0.00104 0.00083 0.00078 0.00025 0.00020 -0.00083 -0.00078 -0.00025 -0.00021 0.00001 0.00001 -0.00002 -0.00002 -0.00020 -0.00001 -0.00015 0.00003 0.00019 0.00001 0.00015 -0.00003 0.00014 0.00015 -0.00005 -0.00004 -0.00013 -0.00015 0.00005 0.00004 -0.00039 0.00020 -0.00055 0.00130 -0.00104 -0.00073 -0.00075 -0.00100 0.00009 -0.00011 -0.00011 -0.00087 -0.00023 0.00029 0.00049 0.00050 -0.00103 0.00046 -0.00097 0.00046 -0.00066 -0.00011 -0.00067 -0.00011 -0.00047 -0.00004 -0.00046 -0.00004 -0.00015 -0.00078 0.00010 0.00068 -0.00065 -0.00051 0.00117 -0.00086 -0.00056 0.00142 0.00083 -0.00074 -0.00009 -0.00021 -0.00021 0.00042 -0.00095 -0.00120 0.00215 0.00153 -0.00265 0.00112 0.00018 0.00020 -0.00004 -0.00349 0.00157 0.00155 0.00008 0.00054 0.00007 0.00139 -0.00353 0.00139 -0.00044 -0.00191 0.00235 -0.00044 -0.00192 0.00237 0.00025 -0.00022 -0.00003 0.00025 -0.00023 -0.00003 -0.00004 0.00003 0.00001 -0.00006 -0.00010 0.00001 -0.00004 0.00001 0.00078 -0.00006 0.00071 -0.00002 0.00001 0.00005 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00200 -0.00218 -0.00010 0.00200 -0.00217 -0.00009 -0.00001 0.00000 0.00001 0.00001 -0.00221 -0.00002 0.00217 -0.00222 -0.00003 0.00215 0.00097 0.00090 0.00021 0.00015 -0.00097 -0.00091 -0.00021 -0.00016 0.00001 0.00001 -0.00001 -0.00002 -0.00016 -0.00002 -0.00009 0.00004 0.00015 0.00001 0.00010 -0.00004 0.00010 0.00011 -0.00004 -0.00003 -0.00010 -0.00010 0.00005 0.00004 2.67984 2.83916 2.67674 2.69980 2.67597 2.87026 2.67616 2.86981 2.07283 2.68289 2.68288 2.66943 2.07082 2.07286 2.09252 2.09253 2.08480 2.09248 2.08517 2.09247 2.67176 2.07129 2.67176 2.07130 2.67237 2.07132 2.67236 2.07132 2.07105 2.10708 2.06525 2.11086 2.08068 2.10723 2.09528 2.07097 2.10941 2.10280 2.13012 2.07444 2.07863 2.10620 2.10622 2.07076 2.09695 2.08801 2.09822 2.12240 2.07762 2.08316 1.94801 1.94798 1.94096 1.86045 1.88132 1.88129 1.94800 1.94087 1.94802 1.88142 1.86029 1.88143 2.10680 2.08062 2.09577 2.10680 2.08062 2.09577 2.09779 2.09031 2.09508 2.09779 2.09030 2.09509 2.08643 2.09837 2.09838 -3.14157 0.00000 0.00002 3.14159 1.57068 -1.56848 -1.57092 1.57312 -0.00001 3.14157 3.14158 -0.00003 0.00000 -3.14158 -3.14155 0.00006 -0.00002 -3.14159 3.14153 -0.00004 -1.03934 1.04056 -3.14101 2.10229 -2.10099 0.00063 0.00001 -3.14158 3.14159 0.00001 1.04018 -3.14129 -1.03954 -2.10140 0.00032 2.10207 -3.13948 0.00223 -0.00028 3.14143 3.13948 -0.00226 0.00028 -3.14146 -0.00001 3.14158 -3.14158 0.00000 0.00012 -3.14146 -3.14159 0.00001 -0.00013 3.14144 -3.14157 0.00000 0.00003 -3.14148 -3.14157 0.00011 -0.00003 3.14148 3.14159 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000130 0.006703 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.112095e-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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 5 6 3 4 8 7 9 15 10 11 7 16 17 18 19 20 21 22 23 12 24 13 25 14 26 14 27 28 1.4183 1.5023 1.4168 1.428 1.4166 1.5193 1.4166 1.5192 1.0968 1.4198 1.4198 1.4131 1.096 1.0968 1.1071 1.1071 1.1038 1.107 1.1039 1.107 1.4142 1.0961 1.4142 1.0961 1.4144 1.0961 1.4144 1.0961 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 5 3 3 4 2 2 7 1 1 2 1 1 10 1 1 7 3 3 6 2 2 2 18 18 19 3 3 3 21 21 22 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 4 8 8 7 9 9 2 15 15 10 11 11 7 16 16 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 120.7715 118.3239 120.9046 119.2513 120.7646 119.9841 118.7075 120.8923 120.4002 121.9997 118.8988 119.1016 120.6882 120.6896 118.6222 120.2008 119.703 120.0962 121.5169 119.1907 119.2924 111.6024 111.5998 111.2113 106.7955 107.7018 107.7016 111.6075 111.1727 111.6089 107.7178 106.7889 107.7185 120.7356 119.3203 119.9441 120.7358 119.3209 119.9432 120.1804 119.7783 120.0413 120.18 119.7785 120.0415 119.546 120.226 120.228 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 4 4 6 6 4 4 5 5 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 7 7 7 1 1 11 11 1 1 10 10 1 1 16 16 5 5 24 24 5 5 25 25 10 10 26 26 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 15 2 15 10 11 10 11 7 16 7 16 7 9 7 9 1 15 1 15 18 19 20 18 19 20 6 17 6 17 21 22 23 21 22 23 12 24 12 24 13 25 13 25 3 17 3 17 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -179.9957 0.0057 0.0007 180.002 89.9928 -89.9115 -90.0035 90.0922 0.0003 179.9978 179.9966 -0.0059 0.0 -179.9985 -179.9976 0.0038 -0.0008 -180.0022 179.9968 -0.0045 -59.6644 59.7443 -179.9611 120.338 -120.2534 0.0413 0.0009 -179.999 179.9995 -0.0004 59.7245 -179.9814 -59.6854 -120.2741 0.0201 120.316 -179.9343 0.0762 -0.0281 179.9824 179.9344 -0.0774 0.0282 -179.9836 -0.0011 179.9988 -179.9986 0.0014 0.0161 -179.9912 -179.9944 -0.0017 -0.0163 179.9904 -180.0045 0.0022 -0.0036 -179.9995 -179.9963 0.0079 0.0037 179.9996 179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:9,8,14,12,13,10,11,7,6,4,3,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s3s6;s2;s3;s5;s5;s10;s11;s12s13;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415978 0.000000 2.789782 1.394821 0.000000 1.394986 1.394750 2.415917 0.000000 1.446860 3.739899 4.236641 2.461680 0.000000 1.394821 2.789636 2.415978 2.415969 2.460748 0.000000 2.415942 2.415861 1.394847 2.789647 3.739360 1.394841 0.000000 3.776281 1.493736 2.513475 2.490328 4.951095 4.283247 3.791430 0.000000 4.283157 2.513916 1.493512 3.791632 5.729994 3.775689 2.489706 2.930666 0.000000 2.461370 4.568693 5.079660 3.316868 1.394892 3.314804 4.567269 5.693438 6.539751 0.000000 2.460843 4.568498 5.079871 3.316279 1.394752 3.315006 4.567648 5.693350 6.540088 2.415901 0.000000 3.739804 5.885979 6.443112 4.569718 2.415998 4.566692 5.883709 6.944065 7.914858 1.394907 2.789652 0.000000 3.739417 5.885802 6.443256 4.569257 2.415855 4.566805 5.883978 6.943972 7.915117 2.789545 1.394907 2.415701 0.000000 4.236682 6.444433 7.026462 5.081490 2.789823 5.078338 6.442030 7.491528 8.519781 2.416035 2.416077 1.394797 1.394764 0.000000 2.155738 2.156062 3.402315 1.088247 2.680861 3.402050 3.877894 2.689922 4.667868 3.372355 3.371480 4.442953 4.442255 4.890928 0.000000 2.165238 3.877109 3.395136 3.407864 2.695925 1.087579 2.145223 5.370774 4.634186 3.385358 3.385777 4.455155 4.455440 4.903513 4.308938 0.000000 3.394222 3.407048 2.164713 3.876284 4.603470 2.144375 1.086746 4.675564 2.704751 5.366654 5.367253 6.635173 6.635636 7.186237 4.964520 2.450631 0.000000 4.411000 2.140587 2.832082 3.209243 5.614593 4.784881 4.144521 1.094852 2.902847 6.515930 6.175845 7.746628 7.462842 8.162710 3.440839 5.850918 4.917298 0.000000 4.410285 2.140537 2.832482 3.208514 5.613329 4.784481 4.144598 1.094756 2.904071 6.174255 6.514751 7.461128 7.745213 8.161075 3.439763 5.850460 4.917561 1.787501 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2.743998 4.567865 5.036958 3.460182 2.177506 3.462032 4.554295 5.663995 6.441157 3.435242 1.096142 3.918967 2.179210 3.444028 3.579836 3.594863 5.330450 5.994844 6.606462 5.584918 6.622015 6.887943 7.180969 4.340641 0.000000 4.715694 6.805001 7.378435 5.506254 3.452716 5.508030 6.795179 7.822216 8.841441 2.177406 3.918929 1.096117 3.439248 2.180437 5.327985 5.345983 7.522825 8.719486 8.263571 7.533081 9.503635 9.278075 9.087971 2.505711 5.015071 0.000000 4.715718 6.804531 7.378563 5.505603 3.452724 5.508798 6.795851 7.821328 8.841594 3.918936 2.177414 3.439249 1.096116 2.180433 5.326684 5.347287 7.523847 8.263813 8.718032 7.531363 9.087865 9.278746 9.503524 5.015079 2.505706 4.347837 0.000000 5.449205 7.692504 8.315451 6.293121 3.946891 6.296165 7.684487 8.711779 9.834568 3.445819 3.445831 2.182348 2.182364 1.096032 6.022095 6.043806 8.417947 9.408691 9.407732 8.345767 10.297563 10.277510 10.297546 4.350231 4.350241 2.514905 2.514934 0.000000 1.8809133 0.3316644 0.3149164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5842 LenP2D= 19801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.54D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.876580786538 -540.981427305308 -0.104846518771 -541.134600052900 -0.153172747592 -541.133634531602 0.000965521298 -541.135571803116 -0.001937271514 -541.135710399527 -0.000138596411 -541.135722091564 -0.000011692037 -541.135723938980 -0.000001847416 -541.135732238944 -0.000008299964 -541.135732676554 -0.000000437610 -541.135732562501 0.000000114052 -541.135732740744 -0.000000178243 -541.135732742324 -0.000000001580 -541.135732742596 -0.000000000272 -541.135732742618 -0.000000000022 -541.135732742630 -0.000000000012 -541.135732743 16 5.391439276093e+02 -2.845104434310e+03 9.702613440705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10222136e-01 -1.13719515e-01 4.87620394e-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 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 1 1 0.006608343 0.001211121 0.000086687 -0.002670293 -0.017269407 0.000025361 0.013557389 0.014460695 -0.000014230 -0.000442457 -0.002603770 -0.000015046 -0.006348613 -0.000146808 0.000025125 0.000409659 0.013196544 -0.000013961 -0.004783492 0.006461958 -0.000009823 0.000757008 -0.006517410 -0.000078526 0.006048385 0.003372711 -0.000006014 -0.003350852 -0.000327206 0.012557420 -0.003457500 -0.000364272 -0.012646741 -0.006014419 -0.000539863 0.009403281 -0.006079207 -0.000563445 -0.009477706 -0.013860329 -0.001136684 0.000028818 -0.002584001 -0.004183558 0.000000594 -0.005804704 0.002807682 0.000001742 0.004786825 0.004638483 -0.000000037 0.008157018 -0.001635617 -0.003531476 0.008180152 -0.001637310 0.003602704 -0.003621942 -0.003725736 0.000002684 0.006530001 -0.005231289 -0.003541695 0.000596839 0.005141810 -0.000002692 0.006535687 -0.005245250 0.003559369 0.005389915 0.000478868 0.003297207 0.005382907 0.000476367 -0.003281534 -0.003471606 -0.000276645 0.005919779 -0.003445569 -0.000279663 -0.005881708 -0.007005144 -0.000562304 -0.000009581 0.017269407 0.005589159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.146712184813 -541.146749677029 -0.000037492216 -541.146743465837 0.000006211192 -541.146752724309 -0.000009258471 -541.146742684086 0.000010040222 -541.146742967206 -0.000000283120 -541.146742920171 0.000000047035 -541.146743111596 -0.000000191425 -541.146743127375 -0.000000015778 -541.146743127597 -0.000000000222 -541.146743127616 -0.000000000019 -541.146743127639 -0.000000000023 -541.146743128 12 5.381486160183e+02 -2.813351740824e+03 9.549634700663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.912084 -9.909008 -9.908500 -9.907439 -9.903783 -9.903677 -9.903268 -9.901734 -9.901721 -9.897334 -9.896938 -9.895988 -9.890476 -9.890133 -0.783579 -0.766874 -0.711959 -0.687156 -0.669769 -0.666173 -0.624216 -0.603294 -0.544272 -0.540471 -0.531969 -0.501637 -0.461887 -0.430545 -0.420442 -0.401934 -0.398726 -0.386423 -0.382457 -0.368573 -0.362606 -0.355622 -0.351891 -0.340627 -0.338202 -0.316241 -0.313912 -0.306265 -0.292423 -0.289641 -0.282657 -0.223226 -0.218465 -0.214117 -0.205066 -0.040279 -0.033802 -0.028323 -0.022147 0.083035 0.094911 0.099615 0.099956 0.105134 0.118585 0.131155 0.136097 0.142535 0.145455 0.148207 0.149313 0.154149 0.158734 0.171080 0.175088 0.183399 0.200705 0.207120 0.214392 0.216819 0.223479 0.235436 0.241449 0.263107 0.267148 0.278261 0.280953 0.284410 0.294352 0.302485 0.313941 0.324437 0.324623 0.339757 0.344626 0.360788 0.362397 0.366351 0.369792 0.377144 0.388430 0.389731 0.396947 0.408107 0.411241 0.417589 0.419504 0.420496 0.433653 0.453852 0.457661 0.468150 0.472259 0.476523 0.489863 0.492642 0.514214 0.544492 0.550737 0.574348 0.596741 0.610514 0.619769 0.628616 0.639541 0.659643 0.670777 0.680076 0.734718 0.742374 0.754706 0.808130 0.828481 0.855709 0.887823 0.916389 0.920015 0.953848 0.971211 0.975880 1.007802 1.008347 1.031344 1.036869 1.059196 1.085826 1.097216 1.121545 1.148439 1.162593 1.166306 1.198942 1.214333 1.233844 1.260488 1.316400 1.332100 1.366949 1.470153 1.502476 22.281829 22.426186 22.540134 22.555156 22.576578 22.617377 22.634970 22.647031 22.671957 22.674003 22.697172 22.710873 22.781517 22.812163 15.954411 15.955741 15.955445 15.954238 15.956327 15.955594 15.956473 15.954513 15.955553 15.954651 15.954976 15.953898 15.955966 15.956035 1.477741 1.483154 1.524931 1.520727 1.606532 1.554528 1.526528 1.494058 1.530772 1.451218 1.395450 1.433828 1.031995 1.175614 1.177483 1.376198 1.330462 1.278229 0.892555 1.185998 1.266791 1.290583 0.990162 1.127020 1.130340 1.090009 1.341674 1.144172 1.222755 1.378298 1.544322 1.121132 1.208217 1.163506 1.233501 1.308588 1.450650 1.478751 1.462348 1.051219 1.115832 1.641053 1.672405 1.122661 1.047326 1.057102 1.085596 1.057385 1.059888 1.037078 1.146448 1.126378 1.277699 1.089126 1.215497 1.171054 0.785807 1.317081 0.990076 0.839488 1.467442 1.156292 1.202379 1.077246 1.151629 1.349512 1.346178 1.805354 1.251070 1.468798 1.492604 1.585428 1.320791 1.199443 2.075799 2.045469 1.426105 1.806773 1.775664 1.978602 2.037258 1.606530 1.479499 2.170305 1.480972 1.887912 1.959407 1.969810 1.787067 2.342397 1.906577 2.111028 1.546755 2.207261 1.559439 2.012212 1.716832 1.605990 2.017812 2.002083 2.677024 2.185443 3.221718 2.090837 2.433769 2.360325 1.957803 3.029072 2.290316 2.735059 2.173225 2.467733 2.440495 2.808359 2.979342 2.951408 2.978092 3.001436 2.926956 3.073852 2.910406 2.524858 3.101115 3.070993 2.864598 2.768035 2.689748 2.767819 2.547843 2.539995 2.785161 2.707133 2.708106 2.637257 2.836310 2.663303 2.715976 2.672695 2.973103 2.889659 57.410728 57.407512 57.412778 57.406649 57.407049 57.404122 57.396701 57.402279 57.394979 57.396375 57.387305 57.394634 57.380585 57.385225 5.381486160183D+02 PT506.100S 2017-04-26T20:02:03.000+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 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 H H 0.315762 0.352033 0.330299 -0.599637 0.285536 -0.415618 -0.427908 -0.823405 -0.814592 -0.403558 -0.403468 -0.227307 -0.227286 -0.248490 0.258441 0.250060 0.239259 0.225447 0.225540 0.234037 0.224845 0.230882 0.224822 0.250538 0.250554 0.230670 0.230623 0.231920 0.00000 -9.90368 -9.90327 -9.90173 -9.90172 -9.89733 -9.89694 -9.89599 -9.89048 -9.89013 -0.78358 -0.76687 -0.71196 -0.68716 -0.66977 -0.66617 -0.62422 -0.60329 -0.54427 -0.54047 -0.53197 -0.50164 -0.46189 -0.43054 -0.42044 -0.40193 -0.39873 -0.38642 -0.38246 -0.36857 -0.36261 -0.35562 -0.35189 -0.34063 -0.33820 -0.31624 -0.31391 -0.30626 -0.29242 -0.28964 -0.28266 -0.22323 -0.21846 -0.21412 -0.20507 -0.04028 -0.03380 -0.02832 -0.02215 0.08304 0.09491 0.09961 0.09996 0.10513 0.11859 0.13116 0.13610 0.14253 0.14546 0.14821 0.14931 0.15415 0.15873 0.17108 0.17509 0.18340 0.20070 0.20712 0.21439 0.21682 0.22348 0.23544 0.24145 0.26311 0.26715 0.27826 0.28095 0.28441 0.29435 0.30248 0.31394 0.32444 0.32462 0.33976 0.34463 0.36079 0.36240 0.36635 0.36979 0.37714 0.38843 0.38973 0.39695 0.40811 0.41124 0.41759 0.41950 0.42050 0.43365 0.45385 0.45766 0.46815 0.47226 0.47652 0.48986 0.49264 0.51421 0.54449 0.55074 0.57435 0.59674 0.61051 0.61977 0.62862 0.63954 0.65964 0.67078 0.68008 0.73472 0.74237 0.75471 0.80813 0.82848 0.85571 0.88782 0.91639 0.92002 0.95385 0.97121 0.97588 1.00780 1.00835 1.03134 1.03687 1.05920 1.08583 1.09722 1.12155 1.14844 1.16259 1.16631 1.19894 1.21433 1.23384 1.26049 1.31640 1.33210 1.36695 1.47015 1.50248 22.28183 22.42619 22.54013 22.55516 22.57658 22.61738 22.63497 22.64703 22.67196 22.67400 22.69717 22.71087 22.78152 22.81216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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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 1 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17436 0.81390 0.75166 0.45009 0.90216 0.91943 0.77733 -0.13280 -0.17760 0.23090 1.17441 0.81393 0.75467 0.40862 0.91356 0.89832 0.76281 -0.10066 -0.17414 0.20849 1.17441 0.81395 0.75422 0.41951 0.89487 0.91462 0.76577 -0.09653 -0.16861 0.20891 1.17439 0.81391 0.75058 0.56452 0.91508 0.92844 0.76879 0.13149 0.26267 0.26210 1.17438 0.81387 0.75285 0.46295 0.90515 0.76810 0.91755 -0.12515 0.22945 -0.16258 1.17440 0.81402 0.75168 0.55049 0.92092 0.92435 0.76428 0.09768 0.14671 0.25317 1.17440 0.81403 0.75280 0.53595 0.91921 0.92750 0.76311 0.10455 0.15425 0.25977 1.17420 0.81430 0.72276 0.73537 0.92062 0.88949 0.91975 0.22409 0.19013 0.22766 1.17420 0.81430 0.72277 0.73235 0.87718 0.93229 0.91984 0.15805 0.24903 0.22865 1.17441 0.81401 0.75338 0.54914 0.91759 0.75850 0.92821 0.06417 0.24864 0.17806 1.17441 0.81401 0.75338 0.54914 0.91759 0.75849 0.92821 0.06418 0.24861 0.17807 1.17442 0.81415 0.75582 0.51812 0.91677 0.75358 0.93102 0.01910 0.24690 0.09054 1.17442 0.81415 0.75582 0.51812 0.91676 0.75358 0.93102 0.01908 0.24693 0.09052 1.17442 0.81418 0.75491 0.53423 0.93549 0.75699 0.90922 0.14196 0.24779 -0.02758 0.51612 0.23566 0.51523 0.24073 0.51713 0.25358 0.50817 0.26734 0.50816 0.26730 0.51178 0.25666 0.50818 0.26708 0.51162 0.26045 0.50818 0.26710 0.51512 0.24119 0.51512 0.24119 0.51614 0.25888 0.51614 0.25888 0.51604 0.25679 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 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 H H 0.290577 0.339982 0.318888 -0.571988 0.263436 -0.397682 -0.405575 -0.818363 -0.808650 -0.386101 -0.386107 -0.220424 -0.220428 -0.241609 0.248223 0.244042 0.229294 0.224493 0.224532 0.231553 0.224738 0.227927 0.224719 0.243695 0.243694 0.224984 0.224985 0.227166 0.00000 3.31661489e-01 -1.28273753e-01 8.72945998e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8430 -0.3260 0.0002 0.9039 -70.6994 -81.8189 -80.9593 -0.0954 0.0002 0.0063 7.1265 -3.9930 -3.1334 -0.0954 0.0002 0.0063 -24.2820 10.3360 -0.0274 13.2491 -3.8866 -0.0032 -23.0380 -1.2391 -0.0129 -0.0289 -3705.6662 -569.3129 -331.9283 37.5808 -0.0804 23.6505 -0.0891 -0.0491 -0.0095 -801.3062 -689.1509 -177.0148 0.0578 -0.0080 -1.8593 0 -541.1467431 6.288E-9 2.718E-4 5.2983579,-2.9687287,-2.3296292,-0.0709007,0.0001523,0.0046761 C01 [X(C14H14)] 0.3316615 -0.1282738 0.0000873 @ 0.000132429 0.000169793 0.000004134 -0.000540478 -0.000825892 -0.000001477 0.000605525 0.000974071 0.000000918 0.000315993 0.000352133 -0.000007916 -0.000035838 -0.000059147 -0.000003835 0.000303627 0.000198587 0.000001798 -0.000671050 -0.000685306 0.000000947 -0.000669066 -0.000186647 -0.000002782 -0.000389140 0.000628568 0.000000212 -0.000395493 -0.000032672 0.000283817 -0.000399634 -0.000041827 -0.000284206 0.000129697 -0.000004238 -0.000336997 0.000134200 -0.000003235 0.000336097 0.000091869 0.000016872 0.000004732 -0.000042754 0.000032647 0.000002140 -0.000126215 -0.000189486 0.000001316 0.000233367 -0.000047649 -0.000000145 0.000284199 0.000044214 0.000065290 0.000286489 0.000042180 -0.000063960 0.000111767 0.000313101 0.000001933 0.000143889 -0.000243257 0.000068969 -0.000116351 -0.000289234 -0.000000279 0.000142876 -0.000243092 -0.000068944 0.000194291 0.000029508 -0.000179792 0.000195746 0.000030368 0.000180238 0.000012500 0.000004663 -0.000023869 0.000012790 0.000005037 0.000023320 0.000054765 0.000009940 -0.000001659 168.14979999999997 AuxInfo=1/0/N:9,8,14,12,13,10,11,7,6,4,3,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s3s6;s2;s3;s5;s5;s10;s11;s12s13;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000020492 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:9,8,14,12,13,10,11,7,6,4,3,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s3s6;s2;s3;s5;s5;s10;s11;s12s13;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8334.inp" -scrdir="/scratch/" chk=000020492-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 000020492 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 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000991 0.000274 0.009904 0.003228 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.858343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.0929184655 168 392 168 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:9,8,14,12,13,10,11,7,6,4,3,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s3s6;s2;s3;s5;s5;s10;s11;s12s13;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.479480 0.000000 2.866294 1.427985 0.000000 1.418314 1.416614 2.454156 0.000000 1.502315 3.852330 4.368589 2.539452 0.000000 1.416762 2.841558 2.469039 2.434252 2.539788 0.000000 2.453174 2.447258 1.416562 2.800635 3.834941 1.413060 0.000000 3.861873 1.519262 2.562563 2.542858 5.079639 4.360640 3.849434 0.000000 4.385370 2.564101 1.519168 3.854963 5.887683 3.856753 2.548038 2.985087 0.000000 2.539667 4.704987 5.237453 3.419503 1.419782 3.420264 4.690624 5.844470 6.724028 0.000000 2.539684 4.704597 5.237548 3.418904 1.419782 3.420954 4.691166 5.843793 6.724135 2.441885 0.000000 3.840733 6.040934 6.621098 4.695027 2.463333 4.696915 6.030013 7.111772 8.118945 1.414184 2.822825 0.000000 3.840753 6.040638 6.621182 4.694599 2.463342 4.697426 6.030443 7.111224 8.119042 2.822834 1.414191 2.444194 0.000000 4.353173 6.613497 7.219424 5.222225 2.850859 5.224967 6.603990 7.671997 8.738537 2.451855 2.451850 1.414406 1.414399 0.000000 2.172161 2.172851 3.445274 1.096846 2.737021 3.426374 3.897481 2.732832 4.734061 3.454376 3.453237 4.551239 4.550383 5.014984 0.000000 2.178776 3.937483 3.457516 3.431230 2.752134 1.095951 2.179677 5.456590 4.727168 3.470274 3.471402 4.570224 4.571088 5.036189 4.335893 0.000000 3.441621 3.440872 2.173703 3.897378 4.709666 2.171666 1.096758 4.732588 2.743011 5.501905 5.502687 6.795848 6.796489 7.363369 4.994223 2.499250 0.000000 4.520885 2.184523 2.889699 3.283757 5.769387 4.883808 4.220035 1.107050 2.952314 6.689902 6.356753 7.938507 7.659597 8.370128 3.507747 5.959594 4.987663 0.000000 4.520456 2.184494 2.890187 3.283241 5.768719 4.883710 4.220318 1.107054 2.953411 6.356478 6.688728 7.659122 7.937294 8.369225 3.506960 5.959499 4.988134 1.777470 0.000000 4.051611 2.177135 3.479529 2.634037 5.017071 4.858459 4.624346 1.103774 4.077588 5.700773 5.699488 6.848932 6.847869 7.360326 2.356628 5.934143 5.598921 1.785208 1.785208 0.000000 4.906406 2.892203 2.184504 4.224636 6.382975 4.513490 3.287717 2.953870 1.107048 7.352330 7.050912 8.713541 8.460522 9.207728 4.987671 5.410267 3.517056 2.510880 3.077560 4.018971 0.000000 4.885364 3.480271 2.176693 4.630776 6.362060 4.053483 2.641735 4.077522 1.103937 7.182616 7.183099 8.567630 8.568043 9.187522 5.602024 4.727775 2.370711 4.017892 4.018794 5.161645 1.785519 0.000000 4.906448 2.891966 2.184519 4.224501 6.382996 4.513691 3.287972 2.953310 1.107044 7.051011 7.352258 8.460585 8.713477 9.207722 4.987460 5.410559 3.517460 3.075520 2.511410 4.018752 1.777385 1.785524 0.000000 2.743958 4.568562 5.036769 3.461215 2.177499 3.460815 4.553295 5.665216 6.440946 1.096142 3.435238 2.179213 3.918975 3.444038 3.581767 3.592930 5.329011 6.607883 5.995048 5.587227 7.181089 6.887038 6.622184 0.000000 2.743998 4.567866 5.036959 3.460183 2.177506 3.462032 4.554295 5.663995 6.441158 3.435242 1.096142 3.918967 2.179210 3.444028 3.579837 3.594863 5.330451 5.994844 6.606462 5.584918 6.622015 6.887943 7.180970 4.340641 0.000000 4.715694 6.805000 7.378435 5.506253 3.452716 5.508030 6.795179 7.822216 8.841441 2.177406 3.918928 1.096116 3.439247 2.180437 5.327985 5.345983 7.522826 8.719486 8.263571 7.533080 9.503635 9.278074 9.087970 2.505710 5.015070 0.000000 4.715719 6.804531 7.378564 5.505603 3.452724 5.508798 6.795850 7.821328 8.841594 3.918937 2.177414 3.439249 1.096116 2.180433 5.326685 5.347287 7.523847 8.263813 8.718032 7.531363 9.087864 9.278746 9.503524 5.015078 2.505706 4.347837 0.000000 5.449205 7.692504 8.315451 6.293121 3.946891 6.296165 7.684487 8.711779 9.834568 3.445820 3.445831 2.182349 2.182364 1.096032 6.022096 6.043806 8.417948 9.408691 9.407733 8.345767 10.297563 10.277510 10.297547 4.350231 4.350241 2.514905 2.514934 0.000000 C14H14 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 0 168.14979999999997 AuxInfo=1/0/N:9,8,14,12,13,10,11,7,6,4,3,2,5,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s3s6;s2;s3;s5;s5;s10;s11;s12s13;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8809134 0.3316644 0.3149164 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5842 LenP2D= 19801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.54D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.913493361917 -541.006979971276 -0.093486609359 -541.144100307225 -0.137120335949 -541.139741577479 0.004358729746 -541.146458072790 -0.006716495311 -541.146736601720 -0.000278528930 -541.146743165861 -0.000006564141 -541.146738952302 0.000004213559 -541.146739228306 -0.000000276004 -541.146739181684 0.000000046622 -541.146739404241 -0.000000222557 -541.146739409145 -0.000000004904 -541.146739409780 -0.000000000635 -541.146739409887 -0.000000000107 -541.146739409883 0.000000000005 -541.146739410 15 5.381486398502e+02 -2.813351774505e+03 9.549634767796e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.70D-15 1.15D-09 XBig12= 3.63D+02 8.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.70D-15 1.15D-09 XBig12= 6.25D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 6.70D-15 1.15D-09 XBig12= 2.37D-01 6.06D-02. 84 vectors produced by pass 3 Test12= 6.70D-15 1.15D-09 XBig12= 3.90D-05 1.14D-03. 55 vectors produced by pass 4 Test12= 6.70D-15 1.15D-09 XBig12= 2.03D-08 2.99D-05. 6 vectors produced by pass 5 Test12= 6.70D-15 1.15D-09 XBig12= 2.53D-12 1.93D-07. 1 vectors produced by pass 6 Test12= 6.70D-15 1.15D-09 XBig12= 9.46D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.994 2.199 116.851 0.003 -0.023 110.800 355.300 6.425 220.444 0.009 -0.073 215.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.200S 2017-04-26T20:07:30.000+02:00 -9.91208 -9.90901 -9.90850 -9.90744 -9.90378 -9.90368 -9.90327 -9.90174 -9.90172 -9.89733 -9.89694 -9.89599 -9.89047 -9.89013 -0.78358 -0.76687 -0.71196 -0.68716 -0.66977 -0.66617 -0.62422 -0.60329 -0.54427 -0.54047 -0.53197 -0.50164 -0.46189 -0.43054 -0.42044 -0.40193 -0.39873 -0.38642 -0.38246 -0.36857 -0.36261 -0.35562 -0.35189 -0.34063 -0.33820 -0.31624 -0.31391 -0.30626 -0.29242 -0.28964 -0.28266 -0.22323 -0.21846 -0.21412 -0.20507 -0.04028 -0.03380 -0.02832 -0.02215 0.08304 0.09491 0.09961 0.09996 0.10513 0.11858 0.13116 0.13610 0.14253 0.14546 0.14821 0.14932 0.15415 0.15873 0.17108 0.17509 0.18340 0.20070 0.20712 0.21439 0.21682 0.22348 0.23544 0.24145 0.26311 0.26715 0.27826 0.28095 0.28441 0.29435 0.30248 0.31394 0.32444 0.32462 0.33976 0.34463 0.36079 0.36240 0.36635 0.36979 0.37714 0.38843 0.38973 0.39695 0.40811 0.41124 0.41759 0.41951 0.42050 0.43367 0.45385 0.45766 0.46815 0.47226 0.47652 0.48986 0.49264 0.51422 0.54449 0.55074 0.57435 0.59674 0.61051 0.61977 0.62862 0.63954 0.65965 0.67077 0.68008 0.73472 0.74237 0.75470 0.80813 0.82848 0.85571 0.88782 0.91639 0.92002 0.95385 0.97121 0.97588 1.00780 1.00835 1.03134 1.03687 1.05920 1.08582 1.09721 1.12154 1.14844 1.16259 1.16629 1.19894 1.21433 1.23384 1.26049 1.31640 1.33210 1.36695 1.47015 1.50247 22.28183 22.42619 22.54013 22.55516 22.57658 22.61738 22.63497 22.64703 22.67196 22.67400 22.69717 22.71087 22.78152 22.81216 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 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 H H 0.290598 0.339955 0.318929 -0.572010 0.263438 -0.397676 -0.405579 -0.818355 -0.808662 -0.386105 -0.386113 -0.220423 -0.220426 -0.241606 0.248225 0.244041 0.229296 0.224490 0.224529 0.231552 0.224736 0.227929 0.224717 0.243696 0.243695 0.224984 0.224984 0.227164 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 C C C C C C C C C C C C C C 0.290598 0.339955 0.318929 -0.323785 0.263438 -0.153635 -0.176284 -0.137785 -0.131281 -0.142409 -0.142418 0.004560 0.004558 -0.014441 0.00000 -3.32746254e-01 1.25438017e-01 1.50384725e-04 2.13993569e+02 2.19850052e+00 1.16851292e+02 2.95252351e-03 -2.30120733e-02 1.10799848e+02 -56.1845 -8.2259 -0.0004 0.0005 0.0006 8.4641 11.0422 62.8002 75.8886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.0872 62.7912 75.8851 90.9731 136.3834 163.1069 230.3436 251.1987 270.8664 293.2068 374.1187 399.0749 410.0213 443.6898 515.0597 548.4234 588.1881 590.5063 620.4484 694.6770 705.2830 730.2233 734.7795 770.5280 828.5130 852.1863 879.0368 893.3751 919.2701 951.4648 972.9630 982.3532 988.0562 991.3542 993.2183 1022.0145 1029.1050 1053.2983 1056.7487 1075.1804 1131.1617 1170.7514 1180.3817 1185.6352 1227.7140 1274.6420 1301.3064 1308.1791 1355.0098 1366.7048 1391.3769 1394.6295 1404.5028 1426.5589 1461.4331 1465.6868 1472.7163 1474.2823 1475.5816 1506.3784 1574.7828 1582.1552 1609.5192 1623.0567 2968.1417 2969.2692 3041.5403 3045.1111 3077.4600 3080.0115 3118.0595 3119.9965 3123.3075 3126.4236 3138.7286 3146.3225 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