Gaussian 09 GINC-KIMIK2133 CBGUSER 000009741 EM64L-G09RevD.01 17-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 110.0610064 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1331.inp" -scrdir="/scratch/" chk=000009741.chk nprocshared=8 mem=31GB #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 000009741 1 2 3 4 5 6 7 8 9 10 11 12 19 19 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 4 5 6 6 7 7 8 4 5 4 5 9 6 7 8 10 8 11 12 1.3394 1.3395 1.395 1.3948 1.0858 1.3948 1.3948 1.3949 1.0861 1.3949 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 2 2 3 4 4 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 9 9 3 6 6 3 7 7 8 10 10 8 11 11 7 12 12 119.9957 119.9962 120.0081 120.0137 119.983 120.0033 119.9802 120.0146 120.0052 119.9955 119.9862 120.0183 119.9956 119.9827 120.0217 120.0048 120.0025 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 1 1 3 3 2 2 3 3 4 4 10 10 5 5 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 1 6 1 6 2 7 2 7 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 179.966 -0.0047 -0.0245 -179.9953 179.9804 0.0142 -0.029 -179.9953 -179.9755 0.0245 -0.0047 179.9953 -179.9804 0.0196 -0.0142 179.9858 0.0047 -179.9892 -179.9953 0.0108 0.0047 179.9987 -179.9953 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1548 LenP2D= 6020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.93D-04 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.15787 0.16000 0.16000 0.16000 0.18685 0.22162 0.23524 0.25000 0.25082 0.35172 0.35279 0.35295 0.35674 0.40330 0.42421 0.42869 0.46475 0.46482 0.46712 0.54384 0.57325 RFO step: Lambda=-3.18836047D-05 EMin= 2.15585704D-02 1 2 3 0.00193047 0.00000315 0.00000000 0.00000364 0.00000277 0.00000277 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.65047 2.65051 2.65844 2.65846 2.06802 2.66186 2.66184 2.67331 2.06775 2.67333 2.06777 2.06923 2.03423 2.12450 2.12446 2.05862 2.07437 2.15020 2.05865 2.07433 2.15021 2.05767 2.09709 2.12843 2.05766 2.09710 2.12842 2.11641 2.08338 2.08340 -3.14133 0.00003 0.00019 3.14155 -3.14144 -0.00012 0.00022 3.14155 3.14140 -0.00018 0.00004 -3.14154 3.14144 -0.00013 0.00012 -3.14146 -0.00004 3.14152 3.14154 -0.00008 -0.00004 3.14159 3.14154 -0.00002 0.00220 0.00219 -0.00075 -0.00076 -0.00116 -0.00160 -0.00159 -0.00078 -0.00082 -0.00079 -0.00083 -0.00040 -0.00051 0.00025 0.00026 0.00023 -0.00049 0.00026 0.00022 -0.00048 0.00026 0.00026 -0.00013 -0.00013 0.00026 -0.00013 -0.00013 -0.00053 0.00027 0.00026 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00578 0.00577 -0.00050 -0.00050 -0.00031 -0.00055 -0.00054 0.00023 -0.00017 0.00023 -0.00016 0.00043 -0.00433 0.00217 0.00215 -0.00211 -0.00164 0.00375 -0.00209 -0.00165 0.00373 -0.00202 0.00024 0.00177 -0.00201 0.00024 0.00177 0.00087 -0.00044 -0.00043 0.00005 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00137 0.00135 -0.00090 -0.00092 -0.00308 -0.00284 -0.00283 -0.00136 -0.00214 -0.00138 -0.00216 -0.00134 0.00007 -0.00005 -0.00002 0.00213 -0.00120 -0.00093 0.00208 -0.00116 -0.00092 0.00239 -0.00091 -0.00148 0.00238 -0.00091 -0.00148 -0.00300 0.00151 0.00149 -0.00037 -0.00001 -0.00029 0.00008 -0.00024 0.00017 -0.00033 0.00009 0.00025 0.00026 -0.00012 -0.00011 0.00021 0.00021 -0.00021 -0.00021 0.00008 0.00011 0.00007 0.00010 0.00007 0.00004 0.00007 0.00004 0.00715 0.00712 -0.00140 -0.00141 -0.00340 -0.00339 -0.00338 -0.00113 -0.00231 -0.00115 -0.00232 -0.00091 -0.00424 0.00211 0.00213 0.00001 -0.00284 0.00282 -0.00001 -0.00281 0.00282 0.00037 -0.00066 0.00029 0.00037 -0.00067 0.00030 -0.00214 0.00107 0.00106 -0.00033 0.00001 -0.00026 0.00008 -0.00022 0.00016 -0.00029 0.00009 0.00022 0.00023 -0.00013 -0.00011 0.00018 0.00019 -0.00020 -0.00019 0.00008 0.00010 0.00007 0.00008 0.00007 0.00005 0.00007 0.00005 2.65762 2.65763 2.65704 2.65705 2.06462 2.65847 2.65846 2.67218 2.06544 2.67218 2.06544 2.06832 2.02999 2.12661 2.12659 2.05863 2.07153 2.15302 2.05864 2.07152 2.15303 2.05804 2.09643 2.12872 2.05803 2.09644 2.12872 2.11427 2.08445 2.08446 3.14153 0.00004 -0.00007 -3.14155 3.14152 0.00004 -0.00007 -3.14155 -3.14156 0.00005 -0.00008 3.14153 -3.14156 0.00006 -0.00008 3.14154 0.00004 -3.14157 -3.14158 0.00000 0.00004 -3.14154 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002201 0.000633 0.004854 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.108484e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 4 5 6 6 7 7 8 4 5 4 5 9 6 7 8 10 8 11 12 1.4026 1.4026 1.4068 1.4068 1.0943 1.4086 1.4086 1.4147 1.0942 1.4147 1.0942 1.095 -DE/DX = 0.0022|-DE/DX = 0.0022|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0012|-DE/DX = -0.0016|-DE/DX = -0.0016|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 5 1 1 3 2 2 3 4 4 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 9 9 3 6 6 3 7 7 8 10 10 8 11 11 7 12 12 116.5529 121.7247 121.7224 117.9501 118.8528 123.1971 117.9519 118.8503 123.1978 117.8959 120.1542 121.9499 117.8952 120.1553 121.9495 121.2611 119.3691 119.3698 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-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 = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 9 9 4 4 9 9 1 1 3 3 2 2 3 3 4 4 10 10 5 5 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 1 6 1 6 2 7 2 7 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 180.015 0.0017 0.0108 -180.0024 180.0087 -0.0066 0.0128 -180.0024 -180.0108 -0.0103 0.0026 180.003 -180.0086 -0.0076 0.0068 180.0078 -0.0023 -180.0043 -180.0028 -0.0048 -0.0021 -180.0002 -180.0031 -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 0 110.0610064 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 4.736000 0.000000 2.368362 2.367963 0.000000 1.339390 3.638132 1.394982 0.000000 3.638224 1.339540 1.394836 2.416000 0.000000 2.367837 4.129317 2.416062 1.394800 2.789777 0.000000 4.129134 2.368343 2.415958 2.789744 1.394800 2.416100 0.000000 3.637880 3.638325 2.789700 2.415872 2.415925 1.394872 1.394932 0.000000 2.617007 2.616507 1.085800 2.153935 2.153929 3.399965 3.399948 3.875500 0.000000 2.616174 5.215373 3.400167 2.153877 3.875834 1.086057 3.400406 2.154283 4.296748 0.000000 5.215031 2.616739 3.399873 3.875641 2.153708 3.400269 1.085897 2.154240 4.296567 4.297400 0.000000 4.518067 4.518506 3.875800 3.400135 3.400116 2.154151 2.154100 1.086100 4.961600 2.481292 2.481165 0.000000 3.7401917 1.7282768 1.1820653 -9.92555 -9.92121 -9.92119 -1.14930 -1.14877 -0.81012 -0.70784 -0.69955 -0.58625 -0.57757 -0.51867 -0.47748 -0.46403 -0.45597 -0.42991 -0.41236 -0.40889 -0.38447 -0.35765 -0.32881 -0.32359 -0.32286 -0.24525 -0.23202 -0.05436 -0.04513 0.04980 0.09094 0.09249 0.13297 0.13319 0.13978 0.15324 0.19444 0.20661 0.25299 0.25823 0.28510 0.28912 0.31409 0.31679 0.34893 0.35816 0.36276 0.37754 0.37856 0.38145 0.39942 0.40664 0.43075 0.45885 0.49014 0.51109 0.55013 0.61371 0.61706 0.63473 0.69709 0.85335 0.85679 0.86658 0.90112 0.91487 0.91804 0.92617 0.95435 0.97509 1.07823 1.11702 1.13390 1.21857 1.23223 1.41623 1.90151 1.95930 22.21554 22.47213 22.51837 22.61082 22.62439 22.75232 52.96597 52.99272 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 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 -24.29537 -24.29534 -10.00476 -10.00474 -9.92917 -9.92555 -9.92121 -9.92119 -1.14930 -1.14877 -0.81012 -0.70784 -0.69955 -0.58625 -0.57757 -0.51867 -0.47748 -0.46403 -0.45597 -0.42991 -0.41236 -0.40889 -0.38447 -0.35765 -0.32881 -0.32359 -0.32286 -0.24525 -0.23202 -0.05436 -0.04513 0.04980 0.09094 0.09249 0.13297 0.13319 0.13978 0.15324 0.19444 0.20661 0.25299 0.25823 0.28510 0.28912 0.31409 0.31679 0.34893 0.35816 0.36276 0.37754 0.37856 0.38145 0.39942 0.40664 0.43075 0.45885 0.49014 0.51109 0.55013 0.61371 0.61706 0.63473 0.69709 0.85335 0.85679 0.86658 0.90112 0.91487 0.91804 0.92617 0.95435 0.97509 1.07823 1.11702 1.13390 1.21857 1.23223 1.41623 1.90151 1.95930 22.21554 22.47213 22.51837 22.61082 22.62439 22.75232 52.96597 52.99272 0.57951 0.00853 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.10499 0.08864 0.01993 0.01400 -0.02634 -0.01677 0.02746 -0.02933 0.01092 0.00768 -0.01385 0.00000 0.00000 0.00214 0.00005 0.00129 0.00102 0.00000 0.00143 0.00000 0.00000 -0.00001 -0.00002 0.03221 0.03624 -0.00113 -0.01742 0.01011 -0.00033 -0.01268 0.00245 -0.00307 0.00001 -0.01462 -0.01065 -0.00920 -0.00001 0.00001 -0.00290 -0.01522 0.00556 -0.00148 0.00001 0.00002 -0.00273 0.00151 0.00317 -0.00001 -0.02243 -0.00715 0.01571 0.00434 -0.00874 0.00269 -0.00115 -0.00517 0.00573 0.00003 0.00003 -0.00659 0.00599 0.00242 0.00136 0.00047 0.00210 0.00443 0.00339 -0.00327 0.00222 0.00326 0.10788 0.10827 -0.00001 0.00027 0.00029 0.00134 -0.00085 0.00070 -1.22710 1.22666 0.46062 0.00678 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.13917 0.11748 0.02668 0.01871 -0.03523 -0.02244 0.03676 -0.03908 0.01456 0.01030 -0.01846 0.00000 0.00000 0.00286 0.00003 0.00179 0.00137 0.00000 0.00192 0.00000 0.00000 -0.00001 -0.00002 0.04295 0.04850 -0.00152 -0.02330 0.01373 -0.00016 -0.01721 0.00297 -0.00416 0.00001 -0.01952 -0.01381 -0.01200 -0.00001 0.00001 -0.00444 -0.01918 0.00583 -0.00176 0.00002 0.00003 -0.00285 0.00312 0.00442 -0.00001 -0.02918 -0.00922 0.02077 0.00679 -0.01271 0.00400 -0.00185 -0.00843 0.00874 0.00004 0.00004 -0.00904 0.00795 0.00461 0.00199 0.00052 0.00328 0.00673 0.00499 -0.00481 0.00307 0.00430 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86 87 88 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 1.13093 0.86135 1.02507 0.90621 1.19412 1.35569 1.39375 0.35761 0.44744 0.49507 1.13093 0.86135 1.02507 0.90624 1.19419 1.35555 1.39376 0.35770 0.44745 0.49511 1.17425 0.81419 0.74612 0.53519 0.90170 0.95380 0.81867 0.12175 0.20315 0.26550 1.17442 0.81404 0.78408 0.24106 0.77451 0.91475 0.84058 -0.00658 -0.09327 0.18405 1.17442 0.81404 0.78408 0.24105 0.77443 0.91481 0.84060 -0.00651 -0.09342 0.18405 1.17430 0.81418 0.75003 0.52987 0.95035 0.90662 0.79710 0.14334 0.07318 0.25226 1.17430 0.81418 0.75003 0.52982 0.95038 0.90661 0.79712 0.14327 0.07328 0.25227 1.17439 0.81417 0.75890 0.49013 0.91354 0.95287 0.75531 -0.08492 0.12508 0.23481 0.50871 0.21327 0.51391 0.22642 0.51398 0.22630 0.51758 0.23899 0.0008 -1.7421 0.0001 1.7421 -48.5568 -39.2464 -46.6892 0.0006 0.0011 -0.0002 -3.7260 5.5844 -1.8584 0.0006 0.0011 -0.0002 0.0100 1.2245 -0.0008 -0.0001 -13.9134 0.0005 0.0001 5.5587 0.0011 0.0008 -624.6595 -326.2603 -46.9643 0.0101 0.0016 0.0054 -0.0022 -0.0034 -0.0005 -160.8950 -108.2300 -76.5887 0.0005 0.0001 0.0036 0 0 0 0 0 0 0 0 0 0 0 0 110.0610064 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 4.814550 0.000000 2.407456 2.407508 0.000000 1.402566 3.672824 1.406787 0.000000 3.672790 1.402588 1.406798 2.393222 0.000000 2.420345 4.210607 2.476513 1.408594 2.808026 0.000000 4.210599 2.420323 2.476520 2.808040 1.408582 2.465684 0.000000 3.700225 3.700224 2.841649 2.418676 2.418669 1.414654 1.414668 0.000000 2.657546 2.657566 1.094346 2.189912 2.189898 3.468680 3.468667 3.935995 0.000000 2.650150 5.304517 3.457333 2.174831 3.901990 1.094204 3.465657 2.199268 4.359035 0.000000 5.304520 2.650124 3.457358 3.902016 2.174842 3.465664 1.094216 2.199286 4.359034 4.385600 0.000000 4.587455 4.587453 3.936639 3.413527 3.413525 2.172474 2.172494 1.094990 5.030985 2.530834 2.530859 0.000000 3.6014674 1.6805346 1.1458516 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= 87 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1548 LenP2D= 6000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 8.23D-04 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -430.111499783592 -430.134091346242 -0.022591562651 -430.212222990901 -0.078131644658 -430.219441503839 -0.007218512938 -430.222848501635 -0.003406997797 -430.223333468520 -0.000484966885 -430.223341402401 -0.000007933881 -430.223342833189 -0.000001430788 -430.223283409088 0.000059424102 -430.223283523162 -0.000000114075 -430.223283521546 0.000000001616 -430.223283543585 -0.000000022039 -430.223283543643 -0.000000000057 -430.223283543666 -0.000000000023 -430.223283543669 -0.000000000003 -430.223283544 15 4.287003373360e+02 -1.694225474782e+03 4.939648339958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 4160749568 MDV= 4153037045 LenX= 4153037045 LenY= 4153028860 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27493208e-04 -6.85403661e-01 5.46884547e-05 1 2 3 4 5 6 7 8 9 10 11 12 9 9 6 6 6 6 6 6 1 1 1 1 0.040166095 0.024755081 0.000011852 -0.040101419 0.024610982 -0.000011994 0.000155362 0.021742825 -0.000013254 -0.040514334 -0.024744972 -0.000039282 0.040375906 -0.024659100 0.000054748 0.017940017 -0.009190507 0.000009778 -0.017876590 -0.009131414 -0.000015964 -0.000048769 -0.001858163 0.000008202 -0.000011774 0.006671482 0.000001288 0.006084035 -0.001522402 -0.000000085 -0.006174608 -0.001592014 -0.000001257 0.000006079 -0.005081798 -0.000004033 0.040514334 0.016970391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -430.231088132946 -430.231451883397 -0.000363750451 -430.231467317980 -0.000015434583 -430.231620434775 -0.000153116795 -430.231621571951 -0.000001137176 -430.231588214212 0.000033357739 -430.231588221917 -0.000000007705 -430.231588299613 -0.000000077696 -430.231588341787 -0.000000042174 -430.231588342764 -0.000000000977 -430.231588342790 -0.000000000026 -430.231588342798 -0.000000000008 -430.231588343 12 4.281923898034e+02 -1.682343145845e+03 4.884044637906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 4160749568 MDV= 4153037045 LenX= 4153037045 LenY= 4153028860 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= 3916 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 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 -24.286830 -24.286825 -10.010339 -10.010327 -9.939561 -9.936676 -9.932840 -9.932823 -1.117472 -1.116940 -0.809497 -0.709642 -0.700493 -0.584381 -0.573278 -0.507694 -0.465867 -0.464296 -0.444620 -0.413732 -0.413334 -0.392747 -0.376500 -0.365003 -0.326078 -0.325936 -0.322061 -0.249506 -0.237050 -0.063655 -0.054701 0.020991 0.067290 0.077727 0.120076 0.123182 0.130353 0.139643 0.179539 0.198715 0.239989 0.251588 0.280648 0.280930 0.312968 0.316762 0.332948 0.342441 0.347973 0.367128 0.374678 0.381254 0.393938 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2.767080 2.590754 2.605900 2.827028 6.389400 6.460041 57.407466 57.402770 57.405107 57.395288 57.395775 57.382030 135.437144 135.433515 4.281923898034D+02 PT193.500S 2017-04-17T05:24:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F C C C C C C H H H H -0.167250 -0.167343 -0.534315 0.372356 0.372459 -0.391222 -0.391262 -0.134269 0.278026 0.259667 0.259717 0.243434 0.00000 -9.93668 -9.93284 -9.93282 -1.11747 -1.11694 -0.80950 -0.70964 -0.70049 -0.58438 -0.57328 -0.50769 -0.46587 -0.46430 -0.44462 -0.41373 -0.41333 -0.39275 -0.37650 -0.36500 -0.32608 -0.32594 -0.32206 -0.24951 -0.23705 -0.06366 -0.05470 0.02099 0.06729 0.07773 0.12008 0.12318 0.13035 0.13964 0.17954 0.19871 0.23999 0.25159 0.28065 0.28093 0.31297 0.31676 0.33295 0.34244 0.34797 0.36713 0.37468 0.38125 0.39394 0.39661 0.43010 0.45165 0.48537 0.50348 0.54570 0.58515 0.60990 0.62474 0.68049 0.85437 0.85632 0.85687 0.89744 0.91036 0.91059 0.92358 0.95502 0.97745 1.06069 1.09050 1.12724 1.20673 1.22908 1.40690 1.88129 1.94111 22.20910 22.45682 22.50850 22.59740 22.61254 22.72737 52.96105 52.98892 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 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 -24.28683 -24.28682 -10.01034 -10.01033 -9.93956 -9.93668 -9.93284 -9.93282 -1.11747 -1.11694 -0.80950 -0.70964 -0.70049 -0.58438 -0.57328 -0.50769 -0.46587 -0.46430 -0.44462 -0.41373 -0.41333 -0.39275 -0.37650 -0.36500 -0.32608 -0.32594 -0.32206 -0.24951 -0.23705 -0.06366 -0.05470 0.02099 0.06729 0.07773 0.12008 0.12318 0.13035 0.13964 0.17954 0.19871 0.23999 0.25159 0.28065 0.28093 0.31297 0.31676 0.33295 0.34244 0.34797 0.36713 0.37468 0.38125 0.39394 0.39661 0.43010 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 1.13099 0.86132 1.02638 0.91657 1.17868 1.34361 1.39463 0.38082 0.46040 0.50651 1.13099 0.86132 1.02638 0.91657 1.17859 1.34370 1.39463 0.38079 0.46045 0.50651 1.17428 0.81421 0.74744 0.55054 0.89069 0.95228 0.81199 0.11764 0.18486 0.25646 1.17455 0.81402 0.78486 0.30530 0.74911 0.89912 0.83172 -0.01503 -0.11486 0.19540 1.17455 0.81402 0.78486 0.30531 0.74904 0.89918 0.83172 -0.01501 -0.11489 0.19540 1.17434 0.81420 0.75012 0.54551 0.94447 0.89584 0.79245 0.13788 0.07591 0.25076 1.17434 0.81420 0.75011 0.54552 0.94446 0.89585 0.79245 0.13786 0.07593 0.25076 1.17443 0.81420 0.75905 0.50683 0.90255 0.94716 0.74869 -0.08756 0.12838 0.23991 0.50214 0.21479 0.50824 0.23074 0.50823 0.23075 0.51357 0.24632 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F C C C C C C H H H H -0.199916 -0.199927 -0.500387 0.375801 0.375804 -0.381479 -0.381478 -0.133632 0.283072 0.261019 0.261017 0.240106 0.00000 1.52596014e-04 -8.10921773e-01 -2.87883778e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -2.0612 -0.0001 2.0612 -49.6039 -38.9977 -46.9917 -0.0013 -0.0005 0.0000 -4.4062 6.2000 -1.7939 -0.0013 -0.0005 0.0000 0.0073 1.1606 -0.0030 -0.0046 -16.8160 -0.0015 -0.0007 5.5192 -0.0014 -0.0010 -646.7257 -334.6020 -47.4393 -0.0190 -0.0076 -0.0220 0.0006 -0.0051 0.0005 -166.0909 -111.8674 -79.0305 -0.0007 -0.0019 -0.0044 0 -430.2315883 5.649E-9 0.001111 -3.2758754,4.6095838,-1.3337085,-0.0009736,-0.0003806,-0.0000135 C01 [X(C6H4F2)] 0.0001526 -0.8109218 -0.0000288 @ 0.002036721 0.000877297 -0.000009988 -0.002022151 0.000876051 0.000008538 -0.000011625 0.000874006 0.000006572 -0.002928829 -0.002333533 0.000021751 0.002919228 -0.002324511 -0.000027806 -0.000087713 0.001208935 -0.000003217 0.000092274 0.001192381 0.000005039 -0.000006128 -0.000408657 -0.000002860 0.000002119 -0.001159444 -0.000000442 -0.000715341 0.000394022 -0.000000309 0.000722293 0.000399234 0.000001322 -0.000000849 0.000404218 0.000001399 110.0610064 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000009741 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H4F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.0610064 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22450.inp" -scrdir="/scratch/" chk=000009741-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 000009741 1 2 3 4 5 6 7 8 9 10 11 12 19 19 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 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 (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| 0.002928 0.001111 0.005644 0.002869 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.521933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 335.5147304688 88 208 88 29 29 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 110.0610064 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 4.814550 0.000000 2.407455 2.407508 0.000000 1.402566 3.672823 1.406787 0.000000 3.672789 1.402588 1.406798 2.393221 0.000000 2.420345 4.210607 2.476513 1.408594 2.808026 0.000000 4.210598 2.420322 2.476520 2.808040 1.408583 2.465684 0.000000 3.700225 3.700223 2.841649 2.418676 2.418669 1.414654 1.414667 0.000000 2.657546 2.657566 1.094346 2.189911 2.189897 3.468680 3.468667 3.935995 0.000000 2.650150 5.304516 3.457333 2.174831 3.901989 1.094204 3.465656 2.199268 4.359035 0.000000 5.304520 2.650123 3.457359 3.902016 2.174842 3.465664 1.094217 2.199286 4.359034 4.385600 0.000000 4.587455 4.587453 3.936639 3.413527 3.413525 2.172474 2.172494 1.094990 5.030985 2.530833 2.530860 0.000000 C6H4F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 110.0610064 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 3.6014681 1.6805349 1.1458518 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= 1596 NPrTT= 8436 LenC2= 1548 LenP2D= 6000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 8.23D-04 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -430.132065754424 -430.149640746239 -0.017574991815 -430.221189318808 -0.071548572569 -430.227656630357 -0.006467311549 -430.231031189825 -0.003374559468 -430.231615998696 -0.000584808871 -430.231620205201 -0.000004206505 -430.231621834364 -0.000001629162 -430.231588226649 0.000033607714 -430.231588310390 -0.000000083741 -430.231588322187 -0.000000011797 -430.231588342204 -0.000000020017 -430.231588342674 -0.000000000470 -430.231588342691 -0.000000000017 -430.231588342695 -0.000000000004 -430.231588342699 -0.000000000004 -430.231588343 16 4.281923908004e+02 -1.682343200657e+03 4.884044910448e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 402653184 MDV= 394940693 LenX= 394940693 LenY= 394932508 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8603735. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.39D-15 2.56D-09 XBig12= 1.68D+02 8.69D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.39D-15 2.56D-09 XBig12= 3.79D+01 1.43D+00. 36 vectors produced by pass 2 Test12= 4.39D-15 2.56D-09 XBig12= 3.65D-01 1.16D-01. 36 vectors produced by pass 3 Test12= 4.39D-15 2.56D-09 XBig12= 1.91D-04 2.93D-03. 28 vectors produced by pass 4 Test12= 4.39D-15 2.56D-09 XBig12= 4.54D-08 3.77D-05. 6 vectors produced by pass 5 Test12= 4.39D-15 2.56D-09 XBig12= 9.63D-12 5.81D-07. 1 vectors produced by pass 6 Test12= 4.39D-15 2.56D-09 XBig12= 9.45D-16 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 179 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.105 0.000 72.323 0.000 0.000 25.968 164.118 0.000 148.410 0.002 -0.001 35.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT161.300S 2017-04-17T05:25:35.000+02:00 -24.28683 -24.28682 -10.01034 -10.01033 -9.93956 -9.93668 -9.93284 -9.93282 -1.11747 -1.11694 -0.80950 -0.70964 -0.70049 -0.58438 -0.57328 -0.50769 -0.46587 -0.46430 -0.44462 -0.41373 -0.41333 -0.39275 -0.37650 -0.36500 -0.32608 -0.32594 -0.32206 -0.24951 -0.23705 -0.06366 -0.05470 0.02099 0.06729 0.07773 0.12008 0.12318 0.13035 0.13964 0.17954 0.19871 0.23999 0.25159 0.28065 0.28093 0.31297 0.31676 0.33295 0.34244 0.34797 0.36713 0.37468 0.38125 0.39394 0.39661 0.43010 0.45165 0.48537 0.50348 0.54570 0.58515 0.60990 0.62474 0.68049 0.85437 0.85632 0.85687 0.89744 0.91036 0.91059 0.92358 0.95502 0.97745 1.06069 1.09050 1.12724 1.20673 1.22908 1.40690 1.88129 1.94111 22.20910 22.45682 22.50850 22.59740 22.61254 22.72737 52.96105 52.98892 1-A. 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