Gaussian 09 GINC-KIMIK2026 CBGUSER 000282970 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.09980639999998 0 1 AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9364.inp" -scrdir="/scratch/" chk=000282970.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000282970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 4 5 6 6 7 8 8 9 10 11 11 12 7 9 5 12 5 6 8 7 9 13 10 11 14 10 15 12 16 17 1.3269 1.3323 1.3886 1.3271 1.4259 1.4264 1.4336 1.4413 1.3739 1.0894 1.3736 1.3699 1.0905 1.4227 1.0917 1.4368 1.0887 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 5 6 3 3 4 4 4 9 1 1 5 4 4 11 2 2 6 7 7 9 8 8 12 3 3 11 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 8 8 4 7 7 9 13 13 5 10 10 11 14 14 6 10 10 9 15 15 12 16 16 11 17 17 118.161 120.1257 117.4727 122.4016 122.3465 119.7605 117.8931 118.4817 119.521 121.9973 118.7645 118.7564 122.4792 119.6774 118.8273 121.4953 119.1354 117.0015 123.8631 117.1572 122.3119 120.5309 119.0804 121.7938 119.1258 123.262 116.9192 119.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 5 5 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 13 13 1 1 5 5 4 4 14 14 2 2 6 6 8 8 16 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 4 7 11 17 3 7 3 7 9 13 9 13 11 14 11 14 1 10 1 10 2 10 2 10 9 15 9 15 12 16 12 16 7 15 7 15 3 17 3 17 0.0012 -179.9989 0.0006 -179.9983 179.9966 -0.0034 -0.0027 179.9974 0.0012 -179.9991 -179.9995 0.0001 0.0025 -179.9981 -179.9968 0.0026 0.0026 -179.9978 -179.9974 0.0021 -179.9997 0.0023 0.0006 -179.9973 -179.9993 0.0009 0.0012 -179.9987 -0.0008 -179.9999 179.9998 0.0007 179.9985 -0.0017 -0.0035 179.9963 -0.0008 179.9981 179.9983 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3210 LenP2D= 11777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.78D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01650 0.01695 0.01737 0.01867 0.01889 0.01937 0.01957 0.02027 0.02040 0.02109 0.02140 0.02160 0.02258 0.02301 0.15280 0.16000 0.16000 0.16006 0.16029 0.21352 0.22103 0.23234 0.23754 0.24651 0.24996 0.25068 0.25228 0.33870 0.34023 0.34741 0.34783 0.34957 0.35108 0.37795 0.39018 0.39608 0.40733 0.41708 0.45106 0.47448 0.48704 0.50073 0.53726 0.58521 0.59686 RFO step: Lambda=-4.48250337D-05 EMin= 1.65026149D-02 1 2 3 0.00198581 0.00000691 0.00000000 0.00000475 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.62524 2.64718 2.61815 2.54289 2.74106 2.70430 2.71316 2.71771 2.62618 2.06887 2.62861 2.63700 2.07148 2.68726 2.06694 2.71211 2.06850 2.07150 2.04675 2.10423 2.04009 2.13887 2.15331 2.08139 2.04849 2.06655 2.11338 2.10325 2.07548 2.07276 2.13494 2.08635 2.08142 2.11542 2.08845 2.04363 2.15110 2.06106 2.11701 2.10512 2.07770 2.11948 2.08601 2.16217 2.02747 2.09354 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 0.00000 -3.14159 -0.00001 0.00000 3.14158 3.14158 0.00000 -0.00001 3.14159 0.00001 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00002 -3.14158 -0.00001 3.14159 3.14159 0.00000 0.00200 0.00214 -0.00056 0.00048 0.00042 -0.00009 -0.00063 -0.00079 -0.00122 -0.00049 -0.00064 -0.00061 -0.00032 -0.00072 -0.00053 -0.00109 -0.00031 0.00007 0.00006 -0.00010 -0.00017 0.00027 -0.00016 0.00093 -0.00077 -0.00035 0.00019 0.00017 -0.00034 -0.00102 0.00137 0.00018 0.00011 -0.00029 -0.00113 -0.00011 0.00124 -0.00138 0.00046 0.00093 0.00029 -0.00034 0.00005 -0.00020 -0.00021 0.00042 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 0.00000 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 0.00832 0.00899 -0.00089 0.00278 0.00290 -0.00142 -0.00140 -0.00117 0.00011 0.00046 -0.00091 0.00161 0.00020 -0.00320 0.00066 -0.00232 0.00015 -0.00029 -0.00154 0.00033 -0.00027 -0.00006 0.00070 0.00149 -0.00219 -0.00143 0.00279 -0.00135 0.00098 -0.00387 0.00289 -0.00013 0.00134 -0.00120 -0.00150 -0.00148 0.00298 -0.00258 -0.00012 0.00270 0.00026 -0.00148 0.00122 0.00099 -0.00169 0.00070 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00032 -0.00021 -0.00072 -0.00060 0.00015 0.00128 -0.00061 -0.00155 -0.00242 -0.00187 0.00008 -0.00177 -0.00103 0.00061 -0.00238 -0.00151 -0.00094 0.00039 0.00168 -0.00022 -0.00098 0.00120 -0.00068 0.00255 -0.00187 -0.00061 -0.00048 0.00109 -0.00268 -0.00182 0.00450 0.00077 0.00027 -0.00104 -0.00401 0.00085 0.00317 -0.00497 0.00156 0.00341 0.00098 -0.00103 0.00005 -0.00178 -0.00079 0.00257 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00800 0.00878 -0.00161 0.00218 0.00305 -0.00015 -0.00201 -0.00272 -0.00230 -0.00140 -0.00082 -0.00016 -0.00083 -0.00259 -0.00172 -0.00383 -0.00079 0.00010 0.00014 0.00010 -0.00125 0.00114 0.00002 0.00405 -0.00407 -0.00204 0.00230 -0.00026 -0.00171 -0.00569 0.00740 0.00064 0.00161 -0.00225 -0.00552 -0.00064 0.00615 -0.00754 0.00144 0.00610 0.00124 -0.00251 0.00127 -0.00079 -0.00248 0.00327 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 2.63325 2.65595 2.61654 2.54507 2.74411 2.70415 2.71115 2.71499 2.62388 2.06747 2.62779 2.63684 2.07064 2.68467 2.06522 2.70827 2.06772 2.07161 2.04689 2.10433 2.03885 2.14001 2.15333 2.08543 2.04443 2.06451 2.11569 2.10299 2.07378 2.06707 2.14234 2.08698 2.08302 2.11318 2.08293 2.04300 2.15726 2.05352 2.11844 2.11122 2.07894 2.11697 2.08728 2.16139 2.02498 2.09682 -0.00001 3.14159 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14158 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00001 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00000 -3.14158 0.00001 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002138 0.000552 0.007717 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.458211e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 4 5 6 6 7 8 8 9 10 11 11 12 7 9 5 12 5 6 8 7 9 13 10 11 14 10 15 12 16 17 1.3892 1.4008 1.3855 1.3456 1.4505 1.4311 1.4357 1.4382 1.3897 1.0948 1.391 1.3954 1.0962 1.422 1.0938 1.4352 1.0946 1.0962 -DE/DX = 0.002|-DE/DX = 0.0021|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0012|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 5 6 3 3 4 4 4 9 1 1 5 4 4 11 2 2 6 7 7 9 8 8 12 3 3 11 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 8 8 4 7 7 9 13 13 5 10 10 11 14 14 6 10 10 9 15 15 12 16 16 11 17 17 117.2704 120.5632 116.8887 122.5481 123.3753 119.2548 117.3699 118.4045 121.088 120.5075 118.9165 118.7605 122.323 119.5389 119.2563 121.2048 119.6592 117.0917 123.2492 118.0902 121.2955 120.6143 119.0432 121.4375 119.5193 123.8834 116.1653 119.9512 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = 0.0014|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = 0.0012|-DE/DX = -0.0014|-DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 5 5 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 13 13 1 1 5 5 4 4 14 14 2 2 6 6 8 8 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 4 7 11 17 3 7 3 7 9 13 9 13 11 14 11 14 1 10 1 10 2 10 2 10 9 15 9 15 12 16 12 16 7 15 7 15 3 17 3 -0.0001 179.9998 0.0001 179.9998 -179.9993 0.0008 0.0003 -179.9996 -0.0004 179.9997 180.0 0.0001 -0.0006 179.9998 179.9991 -0.0006 -0.0004 179.9998 179.9995 -0.0002 180.0003 -0.0006 0.0002 179.9993 -180.0005 0.0 -0.0007 179.9998 0.0006 180.0003 -179.9998 -0.0001 -179.9998 -0.0002 0.0011 -179.9993 -0.0004 -180.0001 -180.0 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09980639999998 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-0.94993 -0.27279 -0.46464 -0.04572 -0.45469 2.21683 -0.57674 -3.12059 0.98945 -0.27938 -1.15941 -2.07485 -0.00085 0.03059 -0.10075 -0.04217 -0.02247 -0.07439 -0.01555 0.03161 0.02421 0.03998 0.02438 -0.08728 -0.00091 0.00412 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13093 0.86134 1.02699 0.90399 1.43834 1.12008 1.38618 0.48164 0.30134 0.48609 1.13092 0.86136 1.02438 0.90603 1.16801 1.38886 1.39106 0.33499 0.46380 0.49442 1.15974 0.83031 0.88910 0.74169 0.92451 1.18352 0.82054 -0.12056 0.26992 0.27354 1.17433 0.81389 0.75871 0.39663 0.92980 0.91913 0.77242 -0.16014 -0.33671 0.21198 1.17428 0.81389 0.75589 0.42569 0.87668 0.91512 0.82138 0.06396 0.17918 0.23625 1.17424 0.81409 0.74302 0.56633 0.90729 0.94455 0.81573 0.17432 0.21015 0.25605 1.17442 0.81386 0.78552 0.24432 0.98175 0.71488 0.83030 -0.08856 0.01250 0.17491 1.17438 0.81403 0.75933 0.50814 0.92835 0.94958 0.74457 0.00678 0.18396 0.22952 1.17443 0.81396 0.78452 0.26813 0.75588 0.93503 0.83783 -0.01332 -0.13704 0.18550 1.17425 0.81415 0.74447 0.57676 0.94264 0.91099 0.81757 0.16739 0.16205 0.26086 1.17438 0.81412 0.75730 0.51131 0.95077 0.92162 0.75246 0.07194 -0.01345 0.23801 1.17441 0.81416 0.77082 0.50160 0.92950 0.91073 0.74747 0.14257 0.16325 0.21536 0.51075 0.22435 0.51673 0.23115 0.50379 0.21037 0.51566 0.24673 0.51515 0.23720 -1.1320 3.1311 -0.0001 3.3294 -61.7403 -67.7781 -69.1698 -8.0395 -0.0002 0.0000 4.4891 -1.5487 -2.9404 -8.0395 -0.0002 0.0000 -34.3289 27.9547 -0.0033 5.2661 -9.6272 -0.0005 7.3154 -5.7610 -0.0026 0.0004 -1417.3650 -748.3799 -70.4578 -53.9877 0.0033 -4.6616 0.0031 0.0118 0.0049 -364.9440 -278.7856 -143.2730 0.0008 0.0048 10.4225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09980639999998 AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.800650 0.000000 2.786964 5.614347 0.000000 3.739120 3.710607 2.496912 0.000000 2.435225 4.230187 1.385467 1.450507 0.000000 4.228863 2.412525 3.788673 1.431052 2.502572 0.000000 1.389219 3.673289 2.436237 2.467853 1.438150 2.839701 0.000000 4.894389 4.925313 2.864674 1.435742 2.459478 2.513974 3.763620 0.000000 3.682403 1.400825 4.214556 2.423075 2.829821 1.389716 2.412435 3.758133 0.000000 2.392564 2.408089 3.722667 2.850981 2.478393 2.473975 1.391001 4.285627 1.422036 0.000000 5.052973 6.142628 2.454352 2.446242 2.780857 3.772425 4.218813 1.395438 4.868063 5.086841 0.000000 4.132137 6.384052 1.345638 2.800022 2.332103 4.229666 3.650010 2.439572 5.003701 4.810041 1.435184 0.000000 5.323306 2.652870 4.694516 2.205551 3.500759 1.094800 3.934255 2.782190 2.162092 3.460348 4.167084 4.914646 0.000000 5.872101 5.079569 3.960851 2.191182 3.459230 2.752750 4.652529 1.096178 4.130171 4.941552 2.175746 3.447076 2.569244 0.000000 2.642806 2.634812 4.605890 3.944573 3.473462 3.455133 2.170683 5.379389 2.191510 1.093776 6.154812 5.782362 4.348684 6.018037 0.000000 6.108308 7.088862 3.421612 3.452103 3.873964 4.683608 5.312110 2.176867 5.867581 6.166828 1.094606 2.192257 4.906831 2.534280 7.240567 0.000000 4.737684 7.453018 2.076845 3.896138 3.313331 5.325404 4.511045 3.432639 6.063806 5.762375 2.198251 1.096191 6.000040 4.357909 6.678128 2.521803 0.000000 1.5397592 0.7915226 0.5227829 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= 127 127 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3206 LenP2D= 11712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.99D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -599.549379950197 -599.570494378517 -0.021114428320 -599.645367411368 -0.074873032850 -599.655732860564 -0.010365449197 -599.670766475069 -0.015033614505 -599.672303315188 -0.001536840119 -599.672418472297 -0.000115157109 -599.672423018468 -0.000004546171 -599.672423862893 -0.000000844425 -599.672530177091 -0.000106314198 -599.672530293792 -0.000000116702 -599.672530288960 0.000000004832 -599.672530327502 -0.000000038541 -599.672530330104 -0.000000002602 -599.672530330131 -0.000000000026 -599.672530330163 -0.000000000032 -599.672530330156 0.000000000007 -599.672530330 17 5.974585199869e+02 -2.693317771298e+03 8.523480690348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45368176e-01 1.23185662e+00 -5.76641852e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.007141590 -0.053330007 -0.000000123 0.054119325 0.021748517 0.000000295 0.013876130 -0.013912288 -0.000000947 0.003517537 0.010083612 0.000000403 -0.005887734 -0.010297293 0.000000631 -0.013817170 0.005741096 -0.000000674 -0.009565942 0.038334462 0.000000377 0.016189643 0.007680892 0.000000473 -0.032530781 -0.022676876 -0.000003562 0.008489290 0.010153054 0.000001249 -0.017715048 -0.009761911 -0.000001104 -0.011173270 0.008630500 0.000001898 0.003542429 0.002723621 0.000000446 0.000060601 0.003598186 0.000000228 0.000018979 -0.000913638 0.000000995 -0.003117179 0.002266335 0.000000424 0.001134779 -0.000068262 -0.000001008 0.054119325 0.014983549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -599.680855978204 -599.681170054757 -0.000314076553 -599.681140636618 0.000029418139 -599.681256598643 -0.000115962026 -599.681259087983 -0.000002489339 -599.681341003677 -0.000081915694 -599.681340590331 0.000000413346 -599.681341171231 -0.000000580900 -599.681341198962 -0.000000027731 -599.681341211262 -0.000000012300 -599.681341211623 -0.000000000362 -599.681341211668 -0.000000000044 -599.681341211670 -0.000000000003 -599.681341212 13 5.968973815413e+02 -2.677030510828e+03 8.445819079077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.292890 -24.288991 -14.018474 -10.015992 -10.014542 -9.969772 -9.955737 -9.955599 -9.944752 -9.941998 -9.937152 -9.936964 -1.123831 -1.122703 -0.887850 -0.808131 -0.757544 -0.711913 -0.700861 -0.614203 -0.598903 -0.572085 -0.512774 -0.504505 -0.495590 -0.460295 -0.448181 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6.17E-9 0.001297 3.2157267,-1.1857606,-2.0299661,-6.1815513,0.0000604,0.0001524 C01 [X(C9H5F2N1)] -0.6082826 1.3228093 -0.0000132 @ 0.000067506 -0.002009388 0.000000072 0.001833563 0.001170594 -0.000000362 0.000710884 0.000371618 0.000000365 -0.000014746 0.000876452 -0.000000443 -0.000669763 -0.002514292 0.000000101 0.001591362 0.000616071 0.000000013 -0.000037809 0.005229544 0.000000181 0.000061781 -0.000421802 -0.000000699 -0.004897903 -0.001866808 0.000001757 0.002023598 -0.001249231 -0.000001093 0.000472073 -0.000885419 0.000000885 -0.000743118 0.001664963 -0.000000703 -0.000061674 -0.000479452 -0.000000052 -0.000224666 -0.000306870 -0.000000084 -0.000555119 0.000129850 -0.000000048 0.000360713 -0.000017197 0.000000020 0.000083319 -0.000308633 0.000000090 160.09980639999998 AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282970 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H5F2N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.09980639999998 0 1 AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9671.inp" -scrdir="/scratch/" chk=000282970-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 0 0 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 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| 0.005225 0.001297 0.008897 0.003052 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.302561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.8698555399 130 308 130 42 42 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09980639999998 AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.800651 0.000000 2.786964 5.614348 0.000000 3.739120 3.710607 2.496913 0.000000 2.435225 4.230188 1.385468 1.450507 0.000000 4.228863 2.412525 3.788674 1.431051 2.502573 0.000000 1.389219 3.673290 2.436237 2.467853 1.438150 2.839702 0.000000 4.894389 4.925313 2.864674 1.435742 2.459478 2.513974 3.763620 0.000000 3.682404 1.400825 4.214556 2.423074 2.829821 1.389715 2.412436 3.758133 0.000000 2.392565 2.408089 3.722668 2.850981 2.478393 2.473975 1.391001 4.285626 1.422036 0.000000 5.052973 6.142628 2.454353 2.446242 2.780857 3.772424 4.218813 1.395437 4.868062 5.086840 0.000000 4.132137 6.384052 1.345638 2.800023 2.332103 4.229667 3.650011 2.439572 5.003701 4.810041 1.435184 0.000000 5.323307 2.652870 4.694517 2.205551 3.500760 1.094801 3.934256 2.782191 2.162092 3.460349 4.167084 4.914646 0.000000 5.872102 5.079569 3.960851 2.191182 3.459230 2.752750 4.652529 1.096179 4.130170 4.941552 2.175746 3.447076 2.569245 0.000000 2.642806 2.634812 4.605890 3.944572 3.473461 3.455133 2.170683 5.379389 2.191510 1.093776 6.154811 5.782362 4.348684 6.018036 0.000000 6.108308 7.088862 3.421612 3.452104 3.873964 4.683608 5.312111 2.176867 5.867581 6.166829 1.094606 2.192257 4.906831 2.534280 7.240566 0.000000 4.737685 7.453019 2.076845 3.896139 3.313331 5.325405 4.511046 3.432639 6.063806 5.762375 2.198251 1.096191 6.000041 4.357909 6.678128 2.521803 0.000000 C9H5F2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09980639999998 AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.5397590 0.7915226 0.5227829 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= 3403 NPrTT= 18033 LenC2= 3206 LenP2D= 11712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.99D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -599.566672251519 -599.581741641905 -0.015069390386 -599.655665746945 -0.073924105040 -599.663435250683 -0.007769503738 -599.679525182944 -0.016089932261 -599.681107892112 -0.001582709168 -599.681251147661 -0.000143255550 -599.681255256908 -0.000004109247 -599.681256256609 -0.000000999701 -599.681338313685 -0.000082057076 -599.681338402006 -0.000000088321 -599.681338407441 -0.000000005434 -599.681338463790 -0.000000056349 -599.681338467309 -0.000000003519 -599.681338467327 -0.000000000018 -599.681338467334 -0.000000000007 -599.681338467336 -0.000000000002 -599.681338467 17 5.968973884859e+02 -2.677030469976e+03 8.445818874827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.84D-15 1.85D-09 XBig12= 4.59D+02 1.48D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.84D-15 1.85D-09 XBig12= 9.96D+01 2.21D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 8.81D-01 1.15D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 9.19D-04 3.57D-03. 45 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 2.47D-07 6.29D-05. 13 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 3.64D-11 6.93D-07. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 5.25D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.11D-15 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.512 -4.175 109.032 0.002 0.001 40.190 345.619 -1.874 254.192 0.006 0.004 58.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.800S 2018-03-30T18:29:30.000+02:00 -24.29289 -24.28899 -14.01847 -10.01599 -10.01454 -9.96977 -9.95574 -9.95560 -9.94475 -9.94200 -9.93715 -9.93696 -1.12383 -1.12270 -0.88785 -0.80813 -0.75754 -0.71191 -0.70086 -0.61420 -0.59890 -0.57209 -0.51277 -0.50450 -0.49559 -0.46030 -0.44818 -0.42852 -0.42383 -0.41897 -0.39960 -0.38615 -0.37851 -0.37235 -0.36439 -0.33259 -0.32619 -0.31250 -0.29014 -0.25182 -0.22620 -0.22071 -0.10538 -0.07192 -0.04040 0.01908 0.02207 0.05493 0.09947 0.10354 0.10703 0.11730 0.12473 0.13934 0.16277 0.18080 0.19166 0.21181 0.22262 0.23739 0.25792 0.25864 0.26993 0.28359 0.29376 0.30246 0.31411 0.32961 0.33607 0.33847 0.34139 0.34852 0.35974 0.36578 0.37532 0.37991 0.39865 0.40027 0.41145 0.43132 0.43589 0.47421 0.47912 0.50649 0.50853 0.55965 0.57411 0.59221 0.61008 0.64031 0.64484 0.66324 0.68831 0.70933 0.74134 0.82746 0.86561 0.87279 0.89213 0.89594 0.91450 0.93578 0.94410 0.96693 0.97303 1.00380 1.03222 1.08543 1.09317 1.11775 1.16082 1.21427 1.24970 1.33511 1.37062 1.46011 1.89807 1.95078 22.21530 22.42267 22.47950 22.51607 22.56633 22.62145 22.65548 22.69285 22.73648 31.52526 52.96162 52.98960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F N C C C C C C C C C H H H H H -0.163957 -0.193374 0.023134 0.504458 -0.229845 -0.569131 0.326116 -0.297912 0.376122 -0.531529 -0.174574 -0.356721 0.264584 0.251082 0.285757 0.235862 0.249927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F N C C C C C C C C C -0.163957 -0.193374 0.023134 0.504458 -0.229845 -0.304547 0.326116 -0.046829 0.376122 -0.245772 0.061288 -0.106795 0.00000 6.01413946e-01 -1.32595119e+00 -1.33435333e-05 1.56512384e+02 -4.17513868e+00 1.09032448e+02 2.20612721e-03 1.46013768e-03 4.01901892e+01 -9.1204 -0.0012 -0.0006 -0.0003 6.8013 8.5115 111.6222 153.0540 219.5720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 111.6085 153.0482 219.5703 252.6922 293.5585 305.4314 419.1601 428.4000 469.2163 511.8213 522.2398 575.5696 593.9284 626.5289 637.4288 742.1815 795.8200 804.2095 855.8041 870.8485 878.2512 942.2973 963.5931 991.9086 1029.0988 1051.7912 1109.2039 1148.1908 1197.7008 1224.6417 1286.9556 1344.6986 1369.7141 1391.6074 1426.6357 1452.6077 1491.2295 1565.9231 1595.2091 1628.3664 3129.5998 3136.4976 3159.4759 3167.6576 3182.8679 6.4124 6.2311 5.6016 8.5473 13.2728 4.8140 11.1900 3.9050 5.8213 10.8194 3.9700 5.9406 4.4230 7.8000 2.6559 5.5729 1.4577 2.7558 1.4804 6.3458 1.7413 1.4462 5.5792 1.3798 2.6836 5.1570 1.8384 1.3511 1.4566 1.8741 4.3837 3.9212 2.1694 3.2055 3.8153 3.4256 4.7848 7.6729 6.3402 7.6388 1.0882 1.0919 1.0932 1.0994 1.0935 0.0471 0.0860 0.1591 0.3216 0.6739 0.2646 1.1583 0.4222 0.7551 1.6699 0.6379 1.1595 0.9192 1.8040 0.6358 1.8086 0.5439 1.0501 0.6388 2.8354 0.7914 0.7566 3.0522 0.7998 1.6745 3.3613 1.3327 1.0494 1.2311 1.6560 4.2778 4.1775 2.3980 3.6575 4.5751 4.2588 6.2691 11.0853 9.5059 11.9338 6.2799 6.3289 6.4294 6.4997 6.5271 0.8147 2.2089 1.9359 1.1521 3.2786 3.1266 1.9802 0.5705 4.6775 1.3226 0.1034 1.8337 8.0570 11.8153 0.4683 8.9581 40.7985 2.4085 2.3263 3.9171 89.3516 1.8376 45.1775 1.3781 10.8255 52.4916 24.2380 10.2998 4.3883 0.8119 49.2967 13.6999 56.1856 2.0264 10.3157 22.7864 68.6200 66.3417 14.5430 85.1656 6.8284 13.8511 3.2383 21.4943 1.1407 9 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.20 0.00 0.00 0.27 0.00 0.00 0.26 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.31 0.00 0.00 -0.20 0.00 0.00 -0.45 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.59 0.00 0.00 0.20 0.00 0.00 0.17 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.32 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 0.65 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 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