Gaussian 09 GINC-KIMIK2065 CBGUSER 000144866 EM64L-G09RevD.01 21-Jul-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 134.01172200000002 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16PPC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19001.inp" -scrdir="/scratch/" chk=000144866.chk nprocshared=4 mem=3GB #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 000144866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 31 12 12 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 30.9737634 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 1 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 3 13 14 4 15 16 5 7 6 8 6 9 10 8 11 12 1.8195 1.4153 1.4153 1.8197 1.4153 1.4154 1.3949 1.3949 1.395 1.3949 1.3948 1.0876 1.0875 1.395 1.0875 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 13 4 4 15 1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 14 15 16 16 5 7 7 6 8 8 6 9 9 5 10 10 8 11 11 7 12 12 98.3739 98.3724 96.7221 98.3761 98.3739 96.7211 120.0112 119.986 120.0028 120.0152 119.9871 119.9977 119.9986 121.2471 118.7542 120.0057 121.2421 118.7522 120.0027 121.2564 118.7409 119.9924 121.2584 118.7491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 15 15 16 16 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 11 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8 5 7 5 7 6 8 6 8 6 9 6 9 8 11 8 11 5 10 5 10 7 12 7 12 4 10 4 10 4 12 4 12 -40.9145 139.0771 -139.0349 40.9567 139.0494 -40.9747 40.9294 -139.0947 179.9916 -0.0393 0.0 179.9691 -179.9869 0.0283 0.0047 -179.9801 179.9807 0.0052 0.0047 -179.9707 -179.976 -0.0052 0.0 179.9707 -0.0047 179.9713 -179.9746 0.0015 -0.0047 -179.9762 179.9805 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2628 NPrTT= 12436 LenC2= 2480 LenP2D= 8495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 8.58D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00904 0.00906 0.01815 0.01902 0.02079 0.02155 0.02156 0.02156 0.02157 0.02157 0.02213 0.07789 0.08210 0.15123 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16309 0.19335 0.21205 0.21207 0.21208 0.21987 0.21999 0.22943 0.24632 0.24878 0.24879 0.25410 0.34982 0.35093 0.35101 0.35104 0.42119 0.42694 0.45555 0.46469 0.46482 0.49197 RFO step: Lambda=-1.62461380D-06. 1 2 0.00087232 0.00000065 0.00000052 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.56912 2.75390 2.75390 3.56912 2.75390 2.75390 2.67948 2.67949 2.67948 2.67949 2.66911 2.07284 2.07284 2.66910 2.07284 2.07284 1.69116 1.69117 1.63730 1.69117 1.69116 1.63730 2.10777 2.10768 2.06376 2.10778 2.10768 2.06376 2.10967 2.09914 2.07434 2.10967 2.09915 2.07434 2.10967 2.09915 2.07434 2.10967 2.09915 2.07433 -0.79235 2.44659 -2.44529 0.79364 2.44524 -0.79367 0.79230 -2.44662 -3.06087 0.08934 -0.01422 3.13599 3.06088 -0.08929 0.01422 -3.13594 3.06088 -0.08933 0.01421 -3.13600 -3.06089 0.08928 -0.01421 3.13595 0.00000 -3.13309 3.13310 0.00001 0.00000 3.13314 -3.13314 0.00000 0.00017 -0.00010 -0.00010 0.00017 -0.00010 -0.00010 -0.00026 -0.00026 -0.00026 -0.00026 0.00012 -0.00010 -0.00010 0.00012 -0.00010 -0.00010 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00015 -0.00015 0.00029 -0.00015 -0.00015 0.00029 -0.00015 0.00005 0.00009 -0.00014 0.00005 0.00009 -0.00015 0.00005 0.00009 -0.00015 0.00005 0.00009 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00041 0.00016 0.00016 0.00041 0.00016 0.00016 -0.00010 -0.00010 -0.00010 -0.00010 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00023 0.00005 0.00004 -0.00023 -0.00003 -0.00003 0.00012 -0.00003 -0.00003 0.00012 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 0.00020 -0.00041 0.00042 -0.00019 -0.00042 0.00019 -0.00020 0.00041 -0.00008 0.00017 0.00050 0.00075 0.00008 -0.00017 -0.00050 -0.00075 0.00008 -0.00016 -0.00050 -0.00075 -0.00008 0.00016 0.00050 0.00075 0.00000 0.00024 -0.00024 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00074 -0.00046 -0.00046 0.00074 -0.00046 -0.00047 -0.00055 -0.00055 -0.00055 -0.00055 0.00030 -0.00028 -0.00028 0.00030 -0.00028 -0.00028 -0.00015 -0.00014 0.00060 -0.00014 -0.00015 0.00060 -0.00066 -0.00066 0.00120 -0.00065 -0.00066 0.00120 -0.00060 0.00018 0.00043 -0.00060 0.00018 0.00043 -0.00060 0.00017 0.00043 -0.00060 0.00017 0.00044 -0.00023 0.00102 -0.00080 0.00045 0.00080 -0.00047 0.00023 -0.00104 0.00093 0.00039 -0.00039 -0.00093 -0.00093 -0.00039 0.00039 0.00093 -0.00094 -0.00040 0.00040 0.00094 0.00093 0.00039 -0.00040 -0.00094 0.00000 -0.00053 0.00052 -0.00001 0.00001 0.00054 -0.00053 0.00000 0.00114 -0.00031 -0.00030 0.00114 -0.00031 -0.00031 -0.00065 -0.00065 -0.00065 -0.00064 0.00025 -0.00031 -0.00031 0.00025 -0.00031 -0.00031 -0.00010 -0.00010 0.00037 -0.00010 -0.00010 0.00037 -0.00069 -0.00069 0.00132 -0.00069 -0.00069 0.00132 -0.00066 0.00016 0.00050 -0.00066 0.00016 0.00050 -0.00066 0.00015 0.00051 -0.00066 0.00015 0.00051 -0.00003 0.00062 -0.00038 0.00027 0.00038 -0.00028 0.00003 -0.00063 0.00085 0.00056 0.00011 -0.00018 -0.00085 -0.00055 -0.00011 0.00019 -0.00086 -0.00056 -0.00010 0.00019 0.00086 0.00055 0.00010 -0.00020 0.00000 -0.00030 0.00028 -0.00001 0.00001 0.00030 -0.00029 0.00001 3.57026 2.75359 2.75360 3.57026 2.75360 2.75359 2.67884 2.67885 2.67884 2.67885 2.66937 2.07253 2.07253 2.66935 2.07254 2.07254 1.69105 1.69107 1.63767 1.69107 1.69105 1.63767 2.10708 2.10699 2.06508 2.10709 2.10699 2.06508 2.10901 2.09930 2.07484 2.10901 2.09930 2.07484 2.10901 2.09930 2.07484 2.10901 2.09930 2.07484 -0.79238 2.44720 -2.44567 0.79390 2.44563 -0.79395 0.79233 -2.44725 -3.06002 0.08989 -0.01411 3.13581 3.06003 -0.08984 0.01411 -3.13576 3.06002 -0.08989 0.01411 -3.13581 -3.06003 0.08983 -0.01411 3.13575 0.00000 -3.13338 3.13338 0.00000 0.00000 3.13344 -3.13343 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000108 0.002557 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.655759e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 3 13 14 4 15 16 5 7 6 8 6 9 10 8 11 12 1.8887 1.4573 1.4573 1.8887 1.4573 1.4573 1.4179 1.4179 1.4179 1.4179 1.4124 1.0969 1.0969 1.4124 1.0969 1.0969 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 3 13 4 4 15 1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 14 15 16 16 5 7 7 6 8 8 6 9 9 5 10 10 8 11 11 7 12 12 96.8962 96.8967 93.8105 96.8967 96.8962 93.8104 120.7665 120.7614 118.2446 120.7666 120.7612 118.2447 120.8751 120.2721 118.8509 120.875 120.2722 118.8509 120.8752 120.2724 118.8507 120.8752 120.2725 118.8506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 13 13 14 14 15 15 16 16 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 5 7 5 7 6 8 6 8 6 9 6 9 8 11 8 11 5 10 5 10 7 12 7 12 4 10 4 10 4 12 4 -45.398 140.179 -140.1049 45.4721 140.1021 -45.4741 45.3953 -140.1809 -175.3752 5.1185 -0.8149 179.6788 175.3754 -5.1157 0.8149 -179.6763 175.3755 -5.1183 0.8144 -179.6794 -175.3759 5.1153 -0.8144 179.6767 0.0003 -179.5128 179.5134 0.0004 -0.0002 179.5155 -179.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.01172200000002 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16PPC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.429000 0.000000 1.819500 4.609500 0.000000 4.609300 1.819700 2.789800 0.000000 2.791956 4.094449 1.394859 2.416072 0.000000 4.094097 2.792273 2.415898 1.394959 1.394800 0.000000 2.791609 4.094272 1.394859 2.416072 2.416000 2.789717 0.000000 4.094081 2.791876 2.416122 1.394945 2.789904 2.416100 1.395000 0.000000 2.940859 4.934092 2.168508 3.393147 1.087612 2.141935 3.409878 3.877331 0.000000 4.933643 2.941051 3.392852 2.168433 2.141801 1.087477 3.877009 3.409832 2.441100 0.000000 2.940407 4.933650 2.168524 3.392993 3.409847 3.877046 1.087516 2.141891 4.323000 4.964419 0.000000 4.933470 2.940689 3.393056 2.168624 3.877232 3.409977 2.141980 1.087516 4.964741 4.323000 2.441000 0.000000 1.415337 6.781444 2.462483 5.014919 2.877446 4.221566 3.659262 4.788950 2.626931 4.857982 4.005703 5.722394 0.000000 1.415345 6.781003 2.462461 5.014630 3.659226 4.788577 2.877212 4.221418 4.005720 5.722076 2.626799 4.857709 2.115500 0.000000 6.781293 1.415328 5.015182 2.462683 4.789151 3.659623 4.222007 2.877668 5.722750 4.005882 4.858305 2.627287 7.161049 6.841000 0.000000 6.781619 1.415376 5.015345 2.462675 4.222100 2.877876 4.789322 3.659620 4.858609 2.627217 5.722759 4.006049 6.841800 7.160976 2.115500 0.000000 5.2268248 0.6592262 0.5898998 -9.91202 -9.91168 -9.91167 -6.31915 -6.31912 -4.53608 -4.53607 -4.53589 -4.53588 -4.52867 -4.52866 -0.79762 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74237 1.22710 0.95619 1.02614 0.98472 0.91864 1.83038 1.82826 1.83619 0.16633 0.16589 0.16436 0.55961 0.55282 0.63726 0.26311 0.30755 0.70130 0.74237 1.22709 0.95620 1.02613 0.98472 0.91872 1.83037 1.82826 1.83619 0.16634 0.16589 0.16436 0.55951 0.55282 0.63729 0.26302 0.30757 0.70143 1.17433 0.81404 0.73971 0.59635 0.91117 0.93202 0.78570 -0.04609 -0.00631 0.26897 1.17433 0.81404 0.73970 0.59645 0.91108 0.93196 0.78565 -0.04599 -0.00621 0.26900 1.17436 0.81405 0.75492 0.49891 0.92383 0.93567 0.76989 0.02684 0.13912 0.22703 1.17436 0.81405 0.75494 0.49887 0.92383 0.93569 0.76988 0.02673 0.13919 0.22705 1.17436 0.81405 0.75493 0.49893 0.92378 0.93570 0.76986 0.02694 0.13912 0.22706 1.17436 0.81405 0.75493 0.49897 0.92377 0.93568 0.76984 0.02690 0.13912 0.22708 0.52071 0.23524 0.52077 0.23513 0.52075 0.23515 0.52075 0.23514 0.50788 0.45245 0.50787 0.45243 0.50788 0.45243 0.50786 0.45247 -0.0007 -0.0006 2.2793 2.2793 -66.8607 -55.3887 -68.2130 -0.0009 0.0001 0.0026 -3.3732 8.0988 -4.7256 -0.0009 0.0001 0.0026 -0.0223 -0.0083 -7.2067 0.0024 -0.0198 35.2539 0.0069 -0.0044 -2.7995 0.0006 -2225.8917 -311.5631 -104.9117 -0.0163 -0.0159 -0.0131 0.0020 -0.0155 0.0025 -380.0655 -392.5216 -81.4138 0.0303 -0.0060 -0.0029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.01172200000002 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16PPC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.636012 0.000000 1.888695 4.753657 0.000000 4.753655 1.888696 2.867698 0.000000 2.884008 4.206000 1.417922 2.461895 0.000000 4.205999 2.884010 2.461897 1.417921 1.412434 0.000000 2.883942 4.205945 1.417927 2.461894 2.433909 2.814049 0.000000 4.205947 2.883937 2.461895 1.417925 2.814048 2.433908 1.412426 0.000000 3.015746 5.049002 2.186730 3.444982 1.096900 2.166410 3.435675 3.910752 0.000000 5.049001 3.015751 3.444985 2.186731 2.166411 1.096901 3.910754 3.435675 2.471014 0.000000 3.015633 5.048918 2.186739 3.444981 3.435677 3.910754 1.096902 2.166402 4.355413 5.007545 0.000000 5.048921 3.015627 3.444982 2.186738 3.910753 3.435676 2.166401 1.096902 5.007543 4.355414 2.470997 0.000000 1.457299 7.026976 2.520288 5.174222 2.980033 4.351834 3.750118 4.911333 2.711632 4.994887 4.077683 5.850070 0.000000 1.457302 7.026988 2.520300 5.174235 3.749776 4.911081 2.980497 4.352150 4.077095 5.849677 2.712542 4.995376 2.128314 0.000000 7.026986 1.457303 5.174231 2.520301 4.911068 3.749762 4.352154 2.980507 5.849661 4.077075 4.995385 2.712563 7.432196 7.120966 0.000000 7.026971 1.457299 5.174219 2.520288 4.351820 2.980016 4.911337 3.750125 4.994869 2.711601 5.850079 4.077696 7.120940 7.432216 2.128313 0.000000 5.1331473 0.6191743 0.5570138 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= 108 108 108 108 108 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 12436 LenC2= 2456 LenP2D= 8384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 9.99D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 108 108 108 108 108 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -915.238993619837 -915.269054794497 -0.030061174660 -915.367606592114 -0.098551797617 -915.370968190777 -0.003361598664 -915.372344923929 -0.001376733151 -915.372388787963 -0.000043864034 -915.372390974566 -0.000002186604 -915.372256163693 0.000134810873 -915.372256283414 -0.000000119720 -915.372256222446 0.000000060968 -915.372256374888 -0.000000152442 -915.372256375339 -0.000000000450 -915.372256375554 -0.000000000215 -915.372256375559 -0.000000000005 -915.372256375560 0.000000000000 -915.372256376 15 9.127313834011e+02 -3.082665572950e+03 7.949047638965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21025985. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70649987e-04 -2.35371683e-04 8.96727105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 15 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022983410 -0.000002598 -0.023981065 -0.022882471 -0.000028502 -0.023971344 0.006896914 0.000034398 0.007506237 -0.006883530 0.000032480 0.007484262 -0.002558830 -0.010108316 -0.003054601 0.002522883 -0.009992025 -0.003040617 -0.002775358 0.010075169 -0.003032444 0.002733829 0.009974974 -0.003050961 0.004068652 -0.004548058 0.000666584 -0.004116785 -0.004630509 0.000663253 0.004117017 0.004599229 0.000657709 -0.004110064 0.004598088 0.000662599 0.002385885 -0.009446863 0.010620682 0.002379024 0.009436717 0.010626293 -0.002376121 0.009443541 0.010633111 -0.002384455 -0.009437724 0.010610302 0.023981065 0.008968904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.381990190700 -915.382037411830 -0.000047221130 -915.382034346290 0.000003065540 -915.382039700627 -0.000005354337 -915.382039754366 -0.000000053739 -915.382039756195 -0.000000001829 -915.382039756354 -0.000000000159 -915.382039756361 -0.000000000007 -915.382039756368 -0.000000000006 -915.382039756360 0.000000000008 -915.382039756 10 9.120528308596e+02 -3.060139355485e+03 7.840320384697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21024679. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -76.346256 -76.346255 -9.927446 -9.927420 -9.916718 -9.916684 -9.916392 -9.916390 -6.326351 -6.326330 -4.543226 -4.543224 -4.543222 -4.543213 -4.536629 -4.536627 -0.785396 -0.700064 -0.683729 -0.617091 -0.573699 -0.556605 -0.524172 -0.444274 -0.419772 -0.410075 -0.382585 -0.351154 -0.351037 -0.343696 -0.339714 -0.310053 -0.297984 -0.270240 -0.234670 -0.228492 -0.198419 -0.051019 -0.050590 0.004565 0.011065 0.014403 0.016704 0.056927 0.071027 0.092876 0.114897 0.143395 0.148216 0.150673 0.200352 0.228248 0.244376 0.272801 0.273153 0.297494 0.308039 0.315822 0.330801 0.333832 0.356376 0.390093 0.396766 0.397481 0.401322 0.403964 0.409402 0.417460 0.420499 0.436171 0.437029 0.466319 0.494203 0.504561 0.536805 0.607298 0.608750 0.658816 0.692962 0.696243 0.751433 0.763977 0.774509 0.897059 0.897374 0.906219 0.922826 0.923283 0.942800 0.984350 1.007274 1.018280 1.144821 1.195421 1.291576 1.433947 4.665546 4.670841 4.691799 4.707266 4.722691 4.735919 6.308609 6.380139 22.304290 22.534221 22.552055 22.635417 22.662390 22.771503 166.680286 166.766856 106.130282 106.130443 15.955025 15.957967 15.953708 15.957061 15.955593 15.956008 15.593570 15.593602 14.660217 14.660322 14.659250 14.659671 14.670577 14.670633 1.490899 1.614119 1.603763 1.659369 1.780121 1.438857 1.409261 1.206550 1.296176 1.307932 1.187420 1.112529 1.405950 1.001324 1.173601 1.343058 1.486434 1.268871 1.133236 1.496677 1.446339 1.300311 1.397239 1.353345 1.300312 1.156080 1.237418 1.862533 1.597602 1.625266 1.468196 1.292385 1.348962 1.326678 0.877521 1.183755 1.247265 1.399929 1.334702 1.076098 1.251189 1.605251 1.356504 1.518960 1.821144 1.589097 1.641916 2.249744 1.509305 2.261674 1.776033 2.555042 2.529701 2.428157 2.212736 1.626194 1.922663 2.050797 2.448521 3.578116 2.550691 1.790003 2.295885 2.381629 2.772505 2.590879 2.482598 2.505543 2.546170 2.326786 2.870160 2.778877 2.495692 2.762812 2.944370 3.053703 2.505922 2.591770 2.654519 2.931032 11.487200 11.485976 11.474165 11.488677 11.487491 11.473711 25.443693 25.487727 57.407764 57.407929 57.407959 57.392572 57.394340 57.381568 431.360533 431.456289 9.120528308596D+02 PT217.400S 2017-07-21T23:29:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P P C C C C C C H H H H H H H H 0.131768 0.131718 -0.169893 -0.170020 -0.264628 -0.264595 -0.264731 -0.264717 0.244055 0.244101 0.244097 0.244114 0.039674 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74243 1.22700 0.95764 1.02516 0.98621 0.97141 1.82826 1.82758 1.83540 0.16696 0.16624 0.16465 0.53245 0.53842 0.62440 0.25623 0.33694 0.69834 0.74243 1.22700 0.95764 1.02516 0.98621 0.97141 1.82826 1.82758 1.83540 0.16696 0.16624 0.16465 0.53244 0.53842 0.62440 0.25622 0.33694 0.69836 1.17444 0.81408 0.73860 0.61921 0.88423 0.91727 0.77137 -0.01732 0.00144 0.27356 1.17444 0.81408 0.73860 0.61921 0.88423 0.91727 0.77137 -0.01732 0.00144 0.27356 1.17441 0.81410 0.75530 0.51685 0.91263 0.92791 0.76377 0.01015 0.13473 0.23469 1.17441 0.81410 0.75530 0.51685 0.91263 0.92791 0.76377 0.01014 0.13474 0.23469 1.17441 0.81410 0.75530 0.51686 0.91263 0.92791 0.76376 0.01010 0.13473 0.23468 1.17441 0.81410 0.75530 0.51686 0.91264 0.92791 0.76377 0.01012 0.13472 0.23468 0.51637 0.24763 0.51637 0.24763 0.51637 0.24762 0.51637 0.24762 0.49211 0.46809 0.49210 0.46808 0.49210 0.46808 0.49211 0.46809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P P C C C C C C H H H H H H H H 0.114284 0.114284 -0.176890 -0.176887 -0.244534 -0.244536 -0.244494 -0.244494 0.236006 0.236006 0.236012 0.236012 0.039800 0.039816 0.039816 0.039800 0.00000 -1.35031084e-05 -3.90686682e-04 7.93419989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0010 2.0167 2.0167 -64.8148 -55.9642 -69.1959 0.0000 0.0000 0.0013 -1.4898 7.3608 -5.8710 0.0000 0.0000 0.0013 0.0055 -0.0145 -4.1596 0.0022 -0.0263 34.1592 0.0044 -0.0072 -1.6583 0.0005 -2315.0331 -318.2659 -107.4906 -0.0199 -0.0297 -0.0188 0.0046 -0.0284 0.0149 -405.8836 -423.7729 -83.1673 0.0310 -0.0079 -0.0070 0 -915.3820398 2.145E-9 2.333E-4 -1.1076372,5.4725503,-4.3649132,-0.0000076,0.00001,0.0009732 C01 [X(C6H8P2)] -0.0000135 -0.0003907 0.79342 @ 0.000227481 0.000000854 0.000139802 -0.000227510 0.000001032 0.000139974 -0.000845358 -0.000000934 0.000059545 0.000843287 -0.000001189 0.000060997 0.000488238 0.000010540 0.000000751 -0.000487563 0.000009362 0.000000545 0.000488095 -0.000009411 -0.000000451 -0.000487013 -0.000008393 -0.000001004 -0.000030523 0.000094577 -0.000011130 0.000030849 0.000095352 -0.000011474 -0.000030512 -0.000095377 -0.000011254 0.000030404 -0.000095345 -0.000011542 -0.000029383 0.000046930 -0.000089290 -0.000028870 -0.000047361 -0.000087889 0.000028932 -0.000047568 -0.000088140 0.000029446 0.000046930 -0.000089441 134.01172200000002 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16PPC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000144866 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.01172200000002 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16PPC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19336.inp" -scrdir="/scratch/" chk=000144866-Freq.chk nprocshared=4 mem=3GB #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 000144866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 31 12 12 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 30.9737634 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 1 0 0 0 0 0 0 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 (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| 0.000845 0.000233 0.002650 0.000979 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.227827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.6724305779 112 248 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.01172200000002 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16PPC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.636012 0.000000 1.888695 4.753657 0.000000 4.753656 1.888695 2.867698 0.000000 2.884008 4.206000 1.417922 2.461896 0.000000 4.206000 2.884010 2.461898 1.417921 1.412434 0.000000 2.883941 4.205945 1.417927 2.461895 2.433909 2.814049 0.000000 4.205948 2.883937 2.461896 1.417925 2.814048 2.433908 1.412427 0.000000 3.015746 5.049001 2.186730 3.444982 1.096899 2.166410 3.435674 3.910751 0.000000 5.049001 3.015750 3.444985 2.186731 2.166411 1.096901 3.910754 3.435675 2.471014 0.000000 3.015633 5.048918 2.186739 3.444982 3.435678 3.910755 1.096902 2.166403 4.355413 5.007545 0.000000 5.048921 3.015627 3.444981 2.186738 3.910753 3.435676 2.166401 1.096901 5.007542 4.355413 2.470997 0.000000 1.457299 7.026976 2.520288 5.174222 2.980033 4.351834 3.750118 4.911333 2.711631 4.994887 4.077682 5.850069 0.000000 1.457302 7.026988 2.520300 5.174236 3.749775 4.911081 2.980497 4.352151 4.077094 5.849677 2.712542 4.995375 2.128313 0.000000 7.026986 1.457303 5.174231 2.520301 4.911069 3.749762 4.352155 2.980506 5.849660 4.077075 4.995386 2.712564 7.432196 7.120966 0.000000 7.026971 1.457299 5.174218 2.520288 4.351820 2.980016 4.911337 3.750124 4.994868 2.711600 5.850079 4.077696 7.120939 7.432216 2.128313 0.000000 C6H8P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.01172200000002 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16PPC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;; 5.1331463 0.6191743 0.5570138 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= 2628 NPrTT= 12436 LenC2= 2456 LenP2D= 8384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 9.99D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 108 108 108 108 108 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -915.257721430118 -915.281695187694 -0.023973757576 -915.376640927794 -0.094945740101 -915.380224763531 -0.003583835737 -915.381976167799 -0.001751404267 -915.382027503109 -0.000051335311 -915.382030466128 -0.000002963019 -915.382039598056 -0.000009131928 -915.382039751662 -0.000000153607 -915.382039742376 0.000000009287 -915.382039756299 -0.000000013923 -915.382039756688 -0.000000000389 -915.382039756811 -0.000000000123 -915.382039756805 0.000000000006 -915.382039756814 -0.000000000008 -915.382039757 15 9.120528293494e+02 -3.060139324227e+03 7.840320245425e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21024863. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21013639. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 3.48D+02 1.41D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 4.41D+01 1.57D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 1.72D-01 1.08D-01. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 9.44D-05 2.35D-03. 31 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 2.93D-08 2.79D-05. 5 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 4.90D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 1.90D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 230 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.396 0.000 103.857 -0.003 -0.001 56.762 292.441 0.000 224.946 -0.005 -0.001 94.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT290.100S 2017-07-21T23:30:24.000+02:00 -76.34626 -76.34625 -9.92745 -9.92742 -9.91672 -9.91668 -9.91639 -9.91639 -6.32635 -6.32633 -4.54323 -4.54322 -4.54322 -4.54321 -4.53663 -4.53663 -0.78540 -0.70006 -0.68373 -0.61709 -0.57370 -0.55661 -0.52417 -0.44427 -0.41977 -0.41008 -0.38259 -0.35115 -0.35104 -0.34370 -0.33971 -0.31005 -0.29798 -0.27024 -0.23467 -0.22849 -0.19842 -0.05102 -0.05059 0.00457 0.01107 0.01440 0.01670 0.05693 0.07103 0.09288 0.11490 0.14340 0.14822 0.15067 0.20035 0.22825 0.24438 0.27280 0.27315 0.29749 0.30804 0.31582 0.33080 0.33383 0.35638 0.39009 0.39677 0.39748 0.40132 0.40396 0.40940 0.41746 0.42050 0.43617 0.43703 0.46632 0.49420 0.50456 0.53680 0.60730 0.60875 0.65882 0.69296 0.69624 0.75143 0.76398 0.77451 0.89706 0.89737 0.90622 0.92283 0.92328 0.94280 0.98435 1.00727 1.01828 1.14482 1.19542 1.29158 1.43395 4.66555 4.67084 4.69180 4.70727 4.72269 4.73592 6.30861 6.38014 22.30429 22.53422 22.55205 22.63542 22.66239 22.77150 166.68029 166.76686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P P C C C C C C H H H H H H H H 0.114284 0.114284 -0.176890 -0.176886 -0.244534 -0.244537 -0.244494 -0.244494 0.236007 0.236006 0.236012 0.236013 0.039800 0.039816 0.039816 0.039800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P P C C C C C C 0.193900 0.193899 -0.176890 -0.176886 -0.008528 -0.008531 -0.008482 -0.008482 0.00000 1.41860669e-05 3.89882236e-04 7.93418754e-01 1.71396268e+02 2.18935113e-05 1.03857179e+02 -2.79209070e-03 -7.59757031e-04 5.67624972e+01 -104.5986 -98.3282 -8.4165 -0.9921 -0.0028 -0.0020 -0.0015 19.0312 88.5155 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 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 -104.5953 -98.3148 88.5155 170.3558 257.2580 283.2220 296.3027 386.9414 472.4533 475.2230 626.5242 693.7972 706.9049 765.2030 803.7795 811.0273 822.3961 838.6010 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