Gaussian 09 GINC-KIMIK2065 CBGUSER 000144783 EM64L-G09RevD.01 20-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 115.048661 0 1 AuxInfo=1/0/N:7,5,6,3,4,8,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:13P1C3C3C3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8017.inp" -scrdir="/scratch/" chk=000144783.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 000144783 1 2 3 4 5 6 7 8 9 10 11 12 13 31 12 12 12 12 12 12 12 1 1 1 1 1 30.9737634 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 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 4 4 5 5 6 6 7 8 3 4 8 5 9 6 10 7 11 7 12 13 1.4894 1.395 1.3949 1.4289 1.3948 1.0874 1.395 1.0875 1.3949 1.0861 1.3949 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 6 13 13 119.9977 120.0017 120.0006 120.0057 120.9023 119.092 119.9924 120.914 119.0935 119.9986 120.0138 119.9876 120.0027 120.0051 119.9922 120.0028 119.9986 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 1 1 8 8 2 2 10 10 -1 -2 179.996 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 8 8 3 3 8 8 2 2 9 9 2 2 10 10 3 3 11 11 4 4 12 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 5 9 5 9 6 10 6 10 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 13 0.0095 179.9999 -179.9953 -0.0048 -0.0047 179.9953 180.0 0.0 -0.0095 179.9892 179.9999 -0.0014 0.0 180.0 180.0 0.0 0.0047 -179.9953 -179.9939 0.0061 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1860 LenP2D= 6918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.04D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01706 0.01706 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.15374 0.16000 0.16000 0.16000 0.16011 0.21994 0.22000 0.23418 0.25000 0.35111 0.35136 0.35262 0.35266 0.35387 0.39344 0.42096 0.42224 0.45442 0.46469 0.46482 0.49211 0.60173 RFO step: Lambda=-1.13994347D-05 EMin= 1.70646406D-02 1 2 0.00105449 0.00000040 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.01445 2.70239 2.70237 2.70732 2.66485 2.06965 2.66486 2.06964 2.67703 2.07097 2.67701 2.07098 2.07143 2.07411 2.10453 2.10454 2.10058 2.07835 2.10426 2.10059 2.07837 2.10423 2.10014 2.08747 2.09558 2.10014 2.08745 2.09559 2.09081 2.09618 2.09619 3.14149 3.14160 -0.00011 -3.14159 3.14155 0.00007 0.00006 -3.14153 3.14159 -0.00001 0.00010 -3.14150 3.14158 -0.00002 -0.00001 3.14158 3.14159 -0.00001 -0.00005 3.14156 3.14155 -0.00003 0.00000 3.14158 -3.14159 -0.00001 0.00217 -0.00024 -0.00024 -0.00117 -0.00105 -0.00030 -0.00105 -0.00029 -0.00075 -0.00033 -0.00074 -0.00034 -0.00046 -0.00009 0.00005 0.00004 -0.00006 -0.00008 0.00014 -0.00006 -0.00008 0.00015 0.00005 0.00003 -0.00008 0.00005 0.00004 -0.00008 0.00013 -0.00006 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00433 0.00094 0.00094 -0.00126 -0.00049 0.00025 -0.00050 0.00024 0.00013 0.00024 0.00014 0.00024 0.00020 -0.00044 0.00022 0.00022 0.00004 -0.00145 0.00141 0.00004 -0.00146 0.00142 0.00024 -0.00038 0.00014 0.00024 -0.00037 0.00013 -0.00012 0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00091 -0.00089 -0.00194 -0.00184 -0.00104 -0.00183 -0.00103 -0.00167 -0.00112 -0.00166 -0.00113 -0.00148 0.00001 0.00000 -0.00001 -0.00015 0.00019 -0.00004 -0.00016 0.00019 -0.00003 -0.00007 0.00060 -0.00054 -0.00006 0.00061 -0.00054 0.00043 -0.00021 -0.00021 0.00051 -0.00001 0.00016 0.00001 0.00004 -0.00011 -0.00010 -0.00009 0.00002 0.00003 -0.00015 -0.00012 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00006 0.00005 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00440 0.00003 0.00004 -0.00320 -0.00233 -0.00079 -0.00233 -0.00078 -0.00154 -0.00088 -0.00152 -0.00088 -0.00128 -0.00042 0.00022 0.00020 -0.00011 -0.00126 0.00137 -0.00012 -0.00127 0.00139 0.00017 0.00023 -0.00040 0.00018 0.00024 -0.00041 0.00031 -0.00015 -0.00015 0.00050 -0.00001 0.00014 0.00001 0.00003 -0.00010 -0.00009 -0.00008 0.00002 0.00003 -0.00013 -0.00010 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00005 0.00004 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 3.01884 2.70243 2.70242 2.70412 2.66252 2.06885 2.66252 2.06885 2.67550 2.07009 2.67549 2.07009 2.07015 2.07369 2.10475 2.10475 2.10047 2.07709 2.10563 2.10047 2.07710 2.10562 2.10032 2.08769 2.09518 2.10032 2.08769 2.09518 2.09112 2.09603 2.09604 3.14199 3.14160 0.00003 -3.14158 3.14158 -0.00003 -0.00003 3.14157 -3.14158 0.00002 -0.00002 3.14159 3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002166 0.000423 0.004140 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117401e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 4 4 5 5 6 6 7 8 3 4 8 5 9 6 10 7 11 7 12 13 1.5952 1.43 1.43 1.4327 1.4102 1.0952 1.4102 1.0952 1.4166 1.0959 1.4166 1.0959 1.0962 -DE/DX = 0.0022|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 6 13 13 118.8377 120.5808 120.5815 120.3542 119.0808 120.565 120.3549 119.0816 120.5635 120.3294 119.6029 120.0676 120.3293 119.6021 120.0686 119.7946 120.1025 120.1029 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A19 1 8 2 10 -1 179.9944 -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 4 4 8 8 3 3 8 8 2 2 9 9 2 2 10 10 3 3 11 11 4 4 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 5 9 5 9 6 10 6 10 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 -0.0063 -179.9999 179.9977 0.0041 0.0037 180.0035 -180.0004 -0.0006 0.006 180.0055 179.9995 -0.001 -0.0006 -180.0008 -180.0004 -0.0006 -0.0028 -180.0022 179.9976 -0.0017 0.0001 -180.0005 180.0003 -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 0 115.048661 AuxInfo=1/0/N:7,5,6,3,4,8,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:13P1C3C3C3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.918300 0.000000 3.812316 1.394959 0.000000 3.812222 1.394945 2.416100 0.000000 5.154235 2.416072 1.394800 2.789904 0.000000 5.154282 2.416072 2.789717 1.395000 2.416000 0.000000 5.708100 2.789800 2.415898 2.416122 1.394859 1.394859 0.000000 1.489400 1.428900 2.445613 2.445588 3.722711 3.722776 4.218700 0.000000 3.766723 2.164799 1.087384 3.407534 2.145398 3.877003 3.395135 2.685211 0.000000 3.766788 2.164983 3.407695 1.087471 3.877276 2.145666 3.395417 2.685414 4.316600 0.000000 5.955043 3.400436 2.154245 3.876051 1.086147 3.400186 2.154019 4.597455 2.466819 4.963414 0.000000 5.955022 3.400359 3.875814 2.154291 3.400170 1.086097 2.154026 4.597460 4.963091 2.466920 4.297000 0.000000 6.794100 3.875800 3.400032 3.400255 2.154015 2.154015 1.086000 5.304700 4.289398 4.289671 2.480706 2.480756 0.000000 5.6949672 0.9579117 0.8199872 -9.91521 -9.91426 -9.91419 -6.30568 -4.52060 -4.52022 -4.51985 -0.80361 -0.72175 -0.69324 -0.65885 -0.57007 -0.56223 -0.50019 -0.44020 -0.42299 -0.40194 -0.38861 -0.35463 -0.32987 -0.31854 -0.29756 -0.28678 -0.25261 -0.24155 -0.21950 -0.08395 -0.05136 -0.04663 0.00473 0.09516 0.10598 0.12551 0.12761 0.13616 0.13772 0.15213 0.17899 0.20640 0.22255 0.24234 0.25975 0.26042 0.30208 0.30595 0.31306 0.32152 0.35823 0.35966 0.37555 0.37863 0.38537 0.39393 0.39410 0.41547 0.44001 0.44418 0.44903 0.46772 0.47616 0.50100 0.53463 0.57891 0.62935 0.62955 0.66246 0.69412 0.73169 0.75237 0.79913 0.90876 0.91103 0.94285 0.95073 1.03618 1.09817 1.12467 1.15022 1.23699 1.29575 1.47606 4.63550 4.63712 4.81021 6.23675 22.34834 22.52033 22.54582 22.60346 22.67342 22.68550 22.78701 166.59167 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 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 -76.31919 -9.93437 -9.91635 -9.91632 -9.91605 -9.91521 -9.91426 -9.91419 -6.30568 -4.52060 -4.52022 -4.51985 -0.80361 -0.72175 -0.69324 -0.65885 -0.57007 -0.56223 -0.50019 -0.44020 -0.42299 -0.40194 -0.38861 -0.35463 -0.32987 -0.31854 -0.29756 -0.28678 -0.25261 -0.24155 -0.21950 -0.08395 -0.05136 -0.04663 0.00473 0.09516 0.10598 0.12551 0.12761 0.13616 0.13772 0.15213 0.17899 0.20640 0.22255 0.24234 0.25975 0.26042 0.30208 0.30595 0.31306 0.32152 0.35823 0.35966 0.37555 0.37863 0.38537 0.39393 0.39410 0.41547 0.44001 0.44418 0.44903 0.46772 0.47616 0.50100 0.53463 0.57891 0.62935 0.62955 0.66246 0.69412 0.73169 0.75237 0.79913 0.90876 0.91103 0.94285 0.95073 1.03618 1.09817 1.12467 1.15022 1.23699 1.29575 1.47606 4.63550 4.63712 4.81021 6.23675 22.34834 22.52033 22.54582 22.60346 22.67342 22.68550 22.78701 166.59167 0.39762 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.11310 0.00000 0.00000 -0.00151 0.00169 0.00837 0.00000 0.01950 0.01140 0.00000 -0.00818 -0.00743 0.00000 0.00516 0.00000 0.00000 0.01026 0.00001 0.01515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00225 0.00000 0.00501 0.00698 0.00000 -0.00753 0.00001 -0.00853 0.00000 0.00012 -0.00199 0.00000 0.00000 0.00000 0.00001 -0.01486 0.00000 0.00002 -0.00195 0.00510 0.00001 0.00000 0.00085 -0.01517 0.01112 0.00432 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00108 -0.00206 -0.00022 0.00000 0.00095 0.00002 -0.01281 0.01291 -0.00010 0.00000 0.00119 0.00167 0.00000 0.00089 0.00479 0.00000 -0.00025 0.00000 0.00003 0.00000 0.00000 0.00842 0.10813 -0.00137 -0.00104 0.00000 -0.00047 0.00000 0.00017 -0.00016 -1.51641 0.66912 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.31646 0.00000 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-2.33714 0.00000 -0.00001 -0.00618 -0.00051 -0.10137 0.11406 0.00000 -0.06230 0.00010 0.06714 -0.01703 0.00063 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74251 1.22688 0.95834 1.02730 0.99561 0.90539 1.83899 1.82682 1.82753 0.16664 0.16793 0.16770 0.60514 0.50521 0.51386 0.14689 0.44528 0.47358 1.17429 0.81378 0.75861 0.43635 0.90581 0.94123 0.79969 -0.12564 -0.30160 0.18434 1.17436 0.81394 0.75524 0.54869 0.93215 0.93915 0.75503 0.10040 0.16142 0.23108 1.17436 0.81394 0.75523 0.54885 0.93207 0.93912 0.75499 0.10045 0.16137 0.23110 1.17438 0.81412 0.75645 0.50579 0.92828 0.94257 0.75499 0.01230 0.09993 0.23992 1.17438 0.81412 0.75645 0.50582 0.92822 0.94258 0.75497 0.01232 0.09995 0.23995 1.17439 0.81412 0.75755 0.51399 0.95043 0.92146 0.74914 0.15474 -0.03281 0.23567 1.17463 0.81351 0.79575 0.63988 1.02004 0.77172 0.77844 -0.10736 0.38418 0.30800 0.51765 0.22732 0.51761 0.22739 0.51976 0.24144 0.51978 0.24141 0.51992 0.24133 -2.1439 -0.0002 0.0001 2.1439 -52.5439 -47.0013 -56.7165 -0.0010 -0.0002 0.0002 -0.4567 5.0860 -4.6293 -0.0010 -0.0002 0.0002 -96.3286 -0.0054 0.0018 -26.6698 -0.0008 0.0009 -18.1523 -0.0005 0.0009 -0.0006 -1485.1233 -274.5913 -67.6201 -0.0187 -0.0009 -0.0153 0.0028 0.0001 0.0023 -283.7946 -269.4717 -69.6917 0.0018 -0.0013 -0.0044 0 0 0 0 0 0 0 0 0 0 0 0 0 115.048661 AuxInfo=1/0/N:7,5,6,3,4,8,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:13P1C3C3C3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 3.027826 0.000000 3.952072 1.430045 0.000000 3.951978 1.430034 2.462269 0.000000 5.308969 2.464105 1.410180 2.832647 0.000000 5.308903 2.464105 2.832655 1.410181 2.451114 0.000000 5.876048 2.848223 2.452140 2.452130 1.416625 1.416614 0.000000 1.595176 1.432650 2.486390 2.486390 3.774848 3.774852 4.280873 0.000000 3.871842 2.183344 1.095210 3.452112 2.181476 3.927837 3.447637 2.705369 0.000000 3.871693 2.183339 3.452115 1.095204 3.927823 2.181457 3.447610 2.705385 4.352736 0.000000 6.111347 3.454535 2.171744 3.928557 1.095911 3.445225 2.182548 4.655474 2.508495 5.023730 0.000000 6.111232 3.454529 3.928569 2.171739 3.445237 1.095914 2.182551 4.655469 5.023748 2.508457 4.352549 0.000000 6.972203 3.944377 3.444376 3.444369 2.183125 2.183119 1.096155 5.377027 4.353125 4.353101 2.515476 2.515489 0.000000 5.5221740 0.9048188 0.7774346 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1858 LenP2D= 6870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.17D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -610.220491018155 -610.325264146660 -0.104773128505 -610.452058876027 -0.126794729367 -610.457151723870 -0.005092847842 -610.476630991706 -0.019479267836 -610.477565132348 -0.000934140642 -610.477653599345 -0.000088466997 -610.477658713520 -0.000005114175 -610.477575118271 0.000083595249 -610.477575217280 -0.000000099010 -610.477575189647 0.000000027634 -610.477575304294 -0.000000114648 -610.477575347384 -0.000000043090 -610.477575347975 -0.000000000591 -610.477575348130 -0.000000000155 -610.477575348138 -0.000000000008 -610.477575348 16 6.087648811034e+02 -2.137460310032e+03 5.679790896047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.43472585e-01 -6.62456743e-05 2.83076282e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 15 6 6 6 6 6 6 6 1 1 1 1 1 0.135373005 0.000001933 0.000000320 0.028890369 -0.000011053 -0.000012699 -0.006932485 0.020882978 0.000016258 -0.007084987 -0.020891250 0.000003562 -0.003111571 0.010096929 -0.000004068 -0.002949617 -0.010086323 -0.000002921 -0.014378915 -0.000021072 0.000002459 -0.127490602 -0.000000965 0.000000138 0.004990354 0.002740115 -0.000001770 0.004960665 -0.002682467 0.000001527 -0.002790484 0.005599015 -0.000004467 -0.002816813 -0.005625726 -0.000000462 -0.006658919 -0.000002115 0.000002122 0.135373005 0.030801786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.493651238809 -610.493275633164 0.000375605646 -610.493755397815 -0.000479764651 -610.493792516167 -0.000037118352 -610.493799974330 -0.000007458163 -610.493718448442 0.000081525888 -610.493718111207 0.000000337235 -610.493718689483 -0.000000578276 -610.493718655314 0.000000034169 -610.493718710629 -0.000000055315 -610.493718712961 -0.000000002332 -610.493718713034 -0.000000000073 -610.493718713041 -0.000000000007 -610.493718713035 0.000000000006 -610.493718713 14 6.080209481009e+02 -2.120421579989e+03 5.598297386412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74256 1.22681 0.95948 1.02618 1.01375 0.90574 1.83406 1.82640 1.82738 0.16669 0.16814 0.16783 0.57307 0.49263 0.50482 0.16474 0.48814 0.51650 1.17435 0.81384 0.75611 0.48453 0.89475 0.92545 0.79329 -0.14127 -0.28004 0.19627 1.17442 0.81398 0.75612 0.56467 0.92214 0.92628 0.74647 0.09774 0.15198 0.23547 1.17442 0.81398 0.75612 0.56467 0.92214 0.92628 0.74647 0.09775 0.15197 0.23546 1.17442 0.81416 0.75652 0.51848 0.91796 0.93420 0.75135 0.01206 0.09341 0.24412 1.17442 0.81416 0.75652 0.51847 0.91795 0.93420 0.75135 0.01205 0.09342 0.24412 1.17444 0.81416 0.75783 0.53100 0.94250 0.90967 0.74170 0.14900 -0.02994 0.23989 1.17478 0.81365 0.79065 0.69310 0.98804 0.73814 0.74692 -0.09623 0.37931 0.31059 0.51356 0.23560 0.51356 0.23560 0.51491 0.25125 0.51491 0.25125 0.51491 0.25115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C C C C C C C H H H H H 0.395071 0.382735 -0.389264 -0.389284 -0.216682 -0.216672 -0.230250 -0.538960 0.250840 0.250842 0.233840 0.233839 0.233945 0.00000 -9.25896358e-01 -5.80420167e-05 -1.02885985e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3534 -0.0001 0.0000 2.3534 -52.4185 -47.2376 -57.5074 -0.0004 0.0001 -0.0002 -0.0306 5.1502 -5.1196 -0.0004 0.0001 -0.0002 -101.2379 0.0000 0.0027 -29.3620 -0.0011 0.0008 -20.4339 0.0001 0.0007 0.0003 -1560.0432 -282.1284 -69.6283 -0.0038 0.0093 0.0002 -0.0010 0.0091 -0.0001 -301.8510 -288.6065 -71.9587 -0.0006 0.0034 -0.0001 0 -610.4937187 2.134E-9 7.214E-4 -0.0227733,3.8290439,-3.8062706,-0.0002802,0.0000704,-0.0001255 C01 [X(C7H5P1)] -0.9258964 -0.000058 -0.0000103 @ 0.002166028 0.000002431 0.000000031 0.001031105 0.000009139 0.000010406 -0.000923317 0.000150419 -0.000012271 -0.000926302 -0.000155707 -0.000002566 0.000538109 -0.000392558 0.000004100 0.000540883 0.000386764 0.000001261 0.000322542 0.000005618 -0.000002281 -0.003339485 -0.000006386 -0.000001110 -0.000056395 -0.000310949 0.000001549 -0.000052536 0.000308555 -0.000001010 0.000118369 -0.000317534 0.000001931 0.000118359 0.000320154 0.000000588 0.000462639 0.000000055 -0.000000628 115.048661 AuxInfo=1/0/N:7,5,6,3,4,8,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:13P1C3C3C3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000144783 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C7H5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.048661 0 1 AuxInfo=1/0/N:7,5,6,3,4,8,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:13P1C3C3C3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6270.inp" -scrdir="/scratch/" chk=000144783-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 000144783 1 2 3 4 5 6 7 8 9 10 11 12 13 31 12 12 12 12 12 12 12 1 1 1 1 1 30.9737634 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 0 0 0 0 0 0 0 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 (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| 0.003339 0.000721 0.004182 0.001330 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.172325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.0771526741 98 224 98 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 115.048661 AuxInfo=1/0/N:7,5,6,3,4,8,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:13P1C3C3C3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 3.027826 0.000000 3.952072 1.430045 0.000000 3.951978 1.430035 2.462270 0.000000 5.308969 2.464105 1.410180 2.832647 0.000000 5.308903 2.464105 2.832656 1.410182 2.451113 0.000000 5.876049 2.848223 2.452141 2.452130 1.416625 1.416614 0.000000 1.595176 1.432650 2.486390 2.486390 3.774848 3.774852 4.280873 0.000000 3.871842 2.183344 1.095210 3.452113 2.181477 3.927838 3.447638 2.705369 0.000000 3.871694 2.183340 3.452115 1.095204 3.927823 2.181457 3.447611 2.705386 4.352737 0.000000 6.111347 3.454535 2.171744 3.928558 1.095911 3.445225 2.182548 4.655474 2.508496 5.023730 0.000000 6.111232 3.454529 3.928569 2.171739 3.445236 1.095914 2.182551 4.655469 5.023748 2.508457 4.352549 0.000000 6.972203 3.944377 3.444375 3.444370 2.183123 2.183118 1.096154 5.377027 4.353125 4.353101 2.515475 2.515489 0.000000 C7H5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.048661 AuxInfo=1/0/N:7,5,6,3,4,8,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:13P1C3C3C3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 5.5221742 0.9048186 0.7774345 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= 1953 NPrTT= 9773 LenC2= 1858 LenP2D= 6870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.17D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -610.245078137890 -610.350002112970 -0.104923975080 -610.466792355188 -0.116790242218 -610.469033138032 -0.002240782844 -610.492723797454 -0.023690659423 -610.493681551863 -0.000957754409 -610.493792237490 -0.000110685626 -610.493799123425 -0.000006885935 -610.493800313599 -0.000001190175 -610.493718535930 0.000081777669 -610.493718683449 -0.000000147518 -610.493718551809 0.000000131640 -610.493718691932 -0.000000140123 -610.493718713074 -0.000000021142 -610.493718713355 -0.000000000281 -610.493718713449 -0.000000000093 -610.493718713449 0.000000000000 -610.493718713 17 6.080209457640e+02 -2.120421536106e+03 5.598297189548e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 402653184 MDV= 390835935 LenX= 390835935 LenY= 390825890 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12722040. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.95D-15 2.38D-09 XBig12= 7.63D+02 2.36D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.95D-15 2.38D-09 XBig12= 2.29D+02 4.83D+00. 39 vectors produced by pass 2 Test12= 4.95D-15 2.38D-09 XBig12= 1.76D+00 2.36D-01. 39 vectors produced by pass 3 Test12= 4.95D-15 2.38D-09 XBig12= 6.50D-03 2.54D-02. 32 vectors produced by pass 4 Test12= 4.95D-15 2.38D-09 XBig12= 9.79D-06 6.78D-04. 8 vectors produced by pass 5 Test12= 4.95D-15 2.38D-09 XBig12= 5.29D-10 5.20D-06. 1 vectors produced by pass 6 Test12= 4.95D-15 2.38D-09 XBig12= 1.26D-13 1.16D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 197 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.152 -0.001 82.740 0.001 0.000 38.866 458.514 -0.009 166.774 0.005 -0.001 56.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.800S 2017-07-22T00:22:07.000+02:00 -76.33420 -9.94369 -9.93275 -9.92486 -9.92485 -9.92378 -9.92210 -9.92207 -6.31386 -4.52952 -4.52902 -4.52846 -0.79437 -0.71581 -0.69035 -0.64137 -0.56813 -0.55992 -0.49669 -0.44577 -0.41913 -0.40218 -0.38839 -0.34859 -0.33571 -0.31885 -0.30337 -0.28081 -0.24196 -0.24111 -0.21374 -0.09639 -0.06826 -0.05184 -0.00581 0.08696 0.09304 0.10529 0.11994 0.13156 0.13798 0.14783 0.17426 0.19982 0.22007 0.24814 0.25576 0.26055 0.30301 0.30384 0.30613 0.32159 0.34723 0.35371 0.36813 0.37617 0.38243 0.38488 0.39117 0.40499 0.42617 0.42735 0.43968 0.46477 0.46512 0.49348 0.51718 0.57328 0.59006 0.61830 0.65047 0.65694 0.70547 0.71141 0.76417 0.90415 0.90462 0.93522 0.94553 1.02507 1.09359 1.13433 1.14095 1.22348 1.28599 1.46101 4.62748 4.62804 4.77869 6.20672 22.32514 22.50014 22.53397 22.58848 22.65588 22.67554 22.75471 166.55314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C C C C C C C H H H H H 0.395070 0.382734 -0.389264 -0.389284 -0.216681 -0.216672 -0.230250 -0.538960 0.250840 0.250843 0.233839 0.233839 0.233945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P C C C C C C C 0.395070 0.382734 -0.138424 -0.138441 0.017158 0.017167 0.003696 -0.538960 0.00000 9.25897083e-01 5.90889166e-05 -9.79400914e-06 1.79152394e+02 -1.30667829e-03 8.27401111e+01 1.42376465e-03 -5.14394909e-05 3.88662691e+01 -3.7704 0.0003 0.0018 0.0021 5.9627 25.4960 113.8776 115.2547 337.3803 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 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 113.8311 115.2325 337.3797 380.8443 397.4569 495.3575 530.4934 614.3202 694.2964 698.3844 773.9802 850.6574 933.5645 982.0241 982.1725 1001.4402 1017.6406 1077.3793 1081.0997 1174.4318 1187.8466 1308.9114 1362.6365 1427.5107 1445.7519 1564.9809 1575.5873 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