Gaussian 09 GINC-KIMIK2035 CBGUSER 000242880 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.20920319999988 0 1 AuxInfo=1/0/N:16,14,15,10,11,13,9,8,7,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s3s4;s1s3;s6;s4;s5;s7;s7;s2s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26386.inp" -scrdir="/scratch/" chk=000242880.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 000242880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 4 6 12 5 6 5 8 9 7 10 11 12 17 13 18 14 19 15 20 13 21 16 22 16 23 24 1.7442 1.8107 1.3337 1.4201 1.3041 1.424 1.3901 1.4061 1.4577 1.4066 1.4053 1.3964 1.089 1.3914 1.0912 1.3965 1.0919 1.3968 1.0905 1.408 1.0906 1.3987 1.0895 1.399 1.0894 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 5 1 1 5 3 3 4 1 1 3 6 6 10 4 4 12 5 5 13 7 7 14 7 7 15 2 2 8 9 9 12 10 10 16 11 11 16 14 14 15 1 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 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 8 8 4 9 9 3 7 7 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 8 13 13 12 21 21 16 22 22 16 23 23 15 24 24 90.0492 112.195 109.1774 128.9378 121.8846 114.9663 124.6152 120.4183 113.6098 118.0932 128.2868 119.4185 120.5784 120.0031 115.7983 122.0964 122.1053 118.5927 119.8805 121.5269 119.819 119.7403 120.4396 119.6985 120.6087 119.6894 118.0607 117.7937 124.1456 119.1604 120.4766 120.363 120.1451 119.8106 120.0441 120.2738 119.7666 119.9595 120.0575 119.9798 119.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 4 4 6 6 5 5 1 1 8 8 1 1 5 5 3 3 4 4 1 1 3 3 6 6 11 11 6 6 10 10 4 4 17 17 5 5 18 18 7 7 19 19 7 7 20 20 2 2 8 8 10 10 22 22 11 11 23 23 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 5 8 3 7 4 9 1 7 3 9 3 9 12 17 12 17 13 18 13 18 10 11 10 11 14 19 14 19 15 20 15 20 2 13 2 13 12 21 12 21 16 22 16 22 16 23 16 23 9 21 9 21 15 24 15 24 14 24 14 24 -0.3558 179.7649 0.4646 179.3993 0.1362 -179.7011 -0.418 -179.2207 0.2138 -179.9414 -179.8968 -0.052 179.8778 -0.1125 0.0121 -179.9782 179.8883 -0.0742 0.0594 -179.9032 -140.5679 39.4718 38.1886 -141.7718 179.4247 -0.9441 -0.6147 179.0165 -179.4951 1.1817 0.5447 -178.7785 -179.9842 0.0194 0.0061 -179.9903 -0.029 179.9931 179.9329 -0.045 0.2383 -179.9215 -179.3902 0.4499 -0.0994 -179.9694 179.2302 -0.6399 179.9926 -0.0295 -0.011 179.9669 0.2071 -179.9701 -179.6327 0.1901 -0.2773 179.8999 179.5925 -0.2303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5951 LenP2D= 19861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.01689 0.01793 0.01813 0.01841 0.02013 0.02030 0.02055 0.02070 0.02072 0.02087 0.02098 0.02103 0.02106 0.02113 0.02120 0.02124 0.02144 0.02170 0.02219 0.03406 0.14717 0.15865 0.15994 0.16000 0.16000 0.16003 0.16014 0.16024 0.16285 0.21820 0.22002 0.22074 0.22873 0.23583 0.24663 0.24839 0.25003 0.25085 0.25438 0.27698 0.28779 0.34611 0.34672 0.34746 0.34782 0.34873 0.34877 0.34918 0.35012 0.37654 0.38245 0.41111 0.41562 0.41633 0.42364 0.43888 0.44829 0.45189 0.45604 0.45875 0.46057 0.46334 0.47822 0.51800 0.62307 RFO step: Lambda=-2.75387428D-07. 1 2 3 0.00139199 0.00000107 0.00000000 0.00000061 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.40633 3.55839 2.66267 2.64984 2.49294 2.71651 2.66047 2.67660 2.77146 2.69256 2.68603 2.65522 2.06438 2.65838 2.06567 2.66045 2.06780 2.66426 2.07231 2.67020 2.06579 2.67607 2.07004 2.67320 2.06968 2.07012 1.51840 1.97644 1.92997 2.23058 2.12263 2.01154 2.18132 2.09032 1.98842 2.10030 2.19446 2.07288 2.13105 2.07926 2.02939 2.15303 2.10077 2.08491 2.08050 2.11777 2.09842 2.06827 2.11650 2.10110 2.09666 2.08542 2.05816 2.05912 2.16591 2.07321 2.12419 2.08578 2.10029 2.08930 2.09359 2.09800 2.08994 2.09525 2.08930 2.09751 2.09637 0.00032 -3.14148 -0.00063 -3.14105 -0.00051 3.14146 0.00076 3.14110 0.00001 3.14124 -3.14140 -0.00016 -3.14138 0.00003 -0.00002 3.14140 3.14136 -0.00024 0.00017 -3.14144 -3.14072 0.00127 0.00219 -3.13900 -3.14142 0.00034 -0.00022 3.14154 3.14139 0.00001 0.00020 -3.14118 3.14159 0.00019 0.00017 -3.14123 0.00000 3.14158 -3.14158 0.00001 0.00014 -3.14137 3.14157 0.00006 -0.00010 -3.14151 3.14127 -0.00013 -3.14158 0.00002 -0.00019 3.14141 -0.00005 3.14154 3.14146 -0.00013 0.00003 -3.14156 3.14144 -0.00015 0.00017 -0.00009 -0.00002 -0.00004 0.00018 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00011 -0.00015 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00012 -0.00016 -0.00012 0.00010 0.00008 0.00004 0.00001 0.00001 0.00008 -0.00005 0.00005 0.00000 0.00003 -0.00001 0.00001 0.00006 0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00010 -0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00012 0.00002 -0.00014 0.00000 -0.00004 0.00004 0.00011 -0.00005 -0.00007 0.00004 0.00000 -0.00004 -0.00002 0.00004 -0.00003 -0.00002 -0.00009 0.00011 0.00006 0.00006 -0.00012 0.00005 0.00001 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00063 -0.00031 0.00070 0.00028 0.00004 0.00030 -0.00055 -0.00011 0.00051 0.00026 0.00021 -0.00004 -0.00033 -0.00023 0.00002 0.00012 -0.00023 -0.00016 0.00005 0.00011 0.00284 0.00299 0.00238 0.00252 0.00009 0.00007 -0.00005 -0.00007 -0.00011 0.00008 0.00004 0.00022 0.00009 0.00000 -0.00001 -0.00010 -0.00003 -0.00001 -0.00010 -0.00008 0.00003 0.00009 0.00005 0.00011 -0.00001 0.00010 -0.00020 -0.00008 -0.00008 -0.00010 0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00006 0.00000 -0.00001 -0.00012 -0.00013 0.00054 -0.00044 -0.00012 -0.00007 0.00033 -0.00007 -0.00012 -0.00001 0.00008 0.00005 0.00011 0.00006 0.00004 -0.00004 0.00002 0.00000 -0.00005 -0.00008 0.00002 0.00010 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00011 -0.00018 0.00005 0.00013 0.00015 0.00000 -0.00015 0.00010 0.00055 -0.00065 -0.00003 0.00009 -0.00007 0.00006 0.00003 -0.00010 0.00008 0.00001 -0.00010 0.00002 -0.00008 0.00006 0.00004 -0.00005 0.00001 0.00006 0.00013 -0.00019 0.00006 0.00001 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00048 0.00015 -0.00006 -0.00114 0.00080 0.00019 -0.00040 0.00076 -0.00083 -0.00025 -0.00053 0.00006 0.00040 0.00013 0.00004 -0.00023 0.00052 0.00047 -0.00012 -0.00017 -0.00016 -0.00052 -0.00138 -0.00175 -0.00006 -0.00021 0.00029 0.00015 0.00016 0.00042 -0.00021 0.00005 -0.00021 -0.00007 0.00005 0.00019 0.00009 0.00003 0.00014 0.00008 -0.00023 -0.00009 -0.00008 0.00006 0.00006 0.00004 -0.00020 -0.00022 0.00015 0.00021 0.00001 0.00007 0.00008 0.00008 -0.00006 -0.00006 0.00001 0.00001 0.00003 0.00003 0.00065 -0.00060 -0.00024 0.00003 0.00041 -0.00004 -0.00011 0.00000 0.00017 0.00001 0.00016 0.00006 0.00008 -0.00006 0.00003 0.00006 -0.00004 -0.00005 0.00003 0.00014 0.00004 0.00001 0.00002 0.00006 0.00001 0.00002 0.00002 -0.00021 -0.00019 0.00009 0.00010 0.00016 0.00003 -0.00019 0.00022 0.00057 -0.00079 -0.00002 0.00005 -0.00003 0.00018 -0.00001 -0.00016 0.00012 0.00001 -0.00013 0.00000 -0.00004 0.00004 0.00002 -0.00013 0.00012 0.00012 0.00018 -0.00031 0.00010 0.00002 -0.00012 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00015 -0.00016 0.00064 -0.00086 0.00084 0.00049 -0.00095 0.00064 -0.00032 0.00001 -0.00032 0.00002 0.00006 -0.00010 0.00005 -0.00011 0.00029 0.00031 -0.00007 -0.00006 0.00268 0.00246 0.00100 0.00078 0.00003 -0.00013 0.00024 0.00008 0.00005 0.00050 -0.00017 0.00028 -0.00012 -0.00007 0.00004 0.00009 0.00006 0.00002 0.00004 0.00000 -0.00020 0.00001 -0.00003 0.00018 0.00005 0.00014 -0.00040 -0.00030 0.00007 0.00011 0.00002 0.00006 0.00007 0.00008 -0.00013 -0.00012 0.00000 -0.00001 -0.00009 -0.00010 3.40699 3.55779 2.66243 2.64988 2.49336 2.71647 2.66036 2.67660 2.77162 2.69257 2.68619 2.65528 2.06446 2.65832 2.06570 2.66051 2.06775 2.66422 2.07235 2.67034 2.06583 2.67608 2.07006 2.67326 2.06970 2.07014 1.51842 1.97623 1.92978 2.23068 2.12273 2.01170 2.18135 2.09014 1.98865 2.10087 2.19367 2.07286 2.13110 2.07923 2.02956 2.15302 2.10060 2.08503 2.08051 2.11764 2.09842 2.06823 2.11654 2.10112 2.09653 2.08554 2.05828 2.05930 2.16560 2.07332 2.12421 2.08566 2.10029 2.08929 2.09361 2.09799 2.08994 2.09526 2.08932 2.09751 2.09635 0.00017 3.14155 0.00001 3.14128 0.00033 -3.14123 -0.00019 -3.14144 -0.00032 3.14125 3.14147 -0.00014 -3.14132 -0.00007 0.00004 3.14129 -3.14153 0.00006 0.00009 -3.14150 -3.13804 0.00373 0.00319 -3.13822 -3.14139 0.00020 0.00003 -3.14157 3.14144 0.00051 0.00003 -3.14090 3.14147 0.00012 0.00020 -3.14114 0.00006 -3.14159 -3.14153 0.00001 -0.00005 -3.14136 3.14154 0.00023 -0.00006 -3.14137 3.14088 -0.00044 -3.14152 0.00013 -0.00017 3.14147 0.00002 -3.14157 3.14133 -0.00026 0.00003 -3.14157 3.14134 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000032 0.005580 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.635141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 4 6 12 5 6 5 8 9 7 10 11 12 17 13 18 14 19 15 20 13 21 16 22 16 23 24 1.8026 1.883 1.409 1.4022 1.3192 1.4375 1.4079 1.4164 1.4666 1.4248 1.4214 1.4051 1.0924 1.4068 1.0931 1.4078 1.0942 1.4099 1.0966 1.413 1.0932 1.4161 1.0954 1.4146 1.0952 1.0955 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 5 1 1 5 3 3 4 1 1 3 6 6 10 4 4 12 5 5 13 7 7 14 7 7 15 2 2 8 9 9 12 10 10 16 11 11 16 14 14 15 1 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 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 8 8 4 9 9 3 7 7 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 8 13 13 12 21 21 16 22 22 16 23 23 15 24 24 86.9979 113.2418 110.5791 127.8031 121.6178 115.2529 124.9804 119.7667 113.9282 120.3385 125.7332 118.7673 122.1 119.1327 116.2753 123.3595 120.3652 119.4566 119.204 121.3395 120.2305 118.5031 121.2664 120.3843 120.1299 119.4857 117.9238 117.9788 124.0973 118.7863 121.7073 119.5064 120.3378 119.7083 119.9538 120.2067 119.7446 120.0488 119.708 120.1786 120.1134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 4 4 6 6 5 5 1 1 8 8 1 1 5 5 3 3 4 4 1 1 3 3 6 6 11 11 6 6 10 10 4 4 17 17 5 5 18 18 7 7 19 19 7 7 20 20 2 2 8 8 10 10 22 22 11 11 23 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 5 8 3 7 4 9 1 7 3 9 3 9 12 17 12 17 13 18 13 18 10 11 10 11 14 19 14 19 15 20 15 20 2 13 2 13 12 21 12 21 16 22 16 22 16 23 16 23 9 21 9 21 15 24 15 24 14 24 14 0.0184 180.0066 -0.0362 180.0312 -0.0291 -180.0074 0.0435 -180.0281 0.0003 179.9798 180.0112 -0.0092 -179.9879 0.002 -0.0009 179.989 -180.0131 -0.014 0.0095 -179.9914 -179.9503 0.0727 0.1255 -179.8515 -179.9901 0.0193 -0.0124 -180.003 179.9882 0.0006 0.0112 -179.9764 179.9997 0.0111 0.0095 -179.9791 0.0 -180.0006 -179.999 0.0004 0.0083 -179.9871 179.9986 0.0032 -0.0059 -179.9953 179.9817 -0.0077 -179.9995 0.0011 -0.0109 179.9897 -0.0029 -180.0031 179.9926 -0.0076 0.0017 -179.9981 179.991 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.20920319999988 AuxInfo=1/0/N:16,14,15,10,11,13,9,8,7,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s3s4;s1s3;s6;s4;s5;s7;s7;s2s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.167726 0.000000 2.621192 5.499126 0.000000 1.744165 3.578788 2.398250 0.000000 2.588750 4.083875 1.420115 1.423996 0.000000 1.810688 6.033174 1.304084 2.515180 2.261978 0.000000 2.808837 7.478487 2.486244 3.927456 3.684449 1.457749 0.000000 2.832318 2.341105 3.700618 1.390094 2.459939 3.901840 5.296532 0.000000 3.939200 3.614955 2.502514 2.456118 1.406121 3.597767 4.957355 2.870371 0.000000 4.010502 8.351713 3.052771 4.915901 4.396522 2.473461 1.406632 6.291567 5.488288 0.000000 3.191270 8.182973 3.652620 4.634674 4.686671 2.486813 1.405312 5.910144 6.017540 2.435253 0.000000 4.050315 1.333691 4.165522 2.360475 2.750401 4.739423 6.193119 1.396393 2.414042 7.040510 6.962702 0.000000 4.516051 2.347852 3.741833 2.793007 2.405376 4.657620 6.089566 2.477805 1.391401 6.737474 7.042047 1.407995 0.000000 5.141977 9.715737 4.421613 6.230612 5.776736 3.754064 2.425364 7.603360 6.870344 1.396491 2.803812 8.410146 8.128552 0.000000 4.534868 9.571717 4.852389 6.011977 5.998936 3.761947 2.423029 7.292293 7.297588 2.800758 1.396823 8.345267 8.381216 2.423629 0.000000 5.355975 10.263514 5.164087 6.694511 6.457964 4.256069 2.798400 8.038455 7.666453 2.422481 2.424631 8.987607 8.860410 1.398707 1.399050 0.000000 3.095486 2.614958 4.572363 2.174164 3.456496 4.529104 5.817458 1.088999 3.959282 6.903719 6.240319 2.179963 3.465041 8.146693 7.595447 8.449450 0.000000 4.749861 4.514329 2.765444 3.443802 2.167206 4.030446 5.230288 3.961424 1.091221 5.532148 6.384370 3.417085 2.171318 6.869275 7.568661 7.780234 5.050387 0.000000 4.307998 8.085955 2.823335 4.867536 4.125689 2.683716 2.166699 6.202499 5.026729 1.091871 3.422703 6.775608 6.313529 2.165035 3.892568 3.414652 6.924301 4.935675 0.000000 2.861713 7.790806 3.901619 4.368060 4.674668 2.720723 2.173671 5.513853 6.022274 3.427490 1.090541 6.648610 6.894881 3.894249 2.156238 3.410009 5.715059 6.525074 4.328353 0.000000 5.605953 2.592196 4.651686 3.883166 3.402964 5.664509 7.071200 3.452645 2.159823 7.631186 8.062647 2.173567 1.090643 9.018543 9.384403 9.811137 4.349107 2.515178 7.123503 7.938668 0.000000 6.084077 10.456134 5.119978 7.058379 6.485332 4.627901 3.412786 8.424400 7.465261 2.156363 3.893290 9.145812 8.760257 1.089485 3.411055 2.160847 9.016567 7.344240 2.491300 4.983703 9.588716 0.000000 5.155630 10.218508 5.773097 6.713925 6.835718 4.640164 3.410409 7.921546 8.155470 3.890175 2.156145 9.040770 9.175052 3.410375 1.089429 2.160207 8.117150 8.480012 4.981972 2.477856 10.195109 4.310090 0.000000 6.403993 11.349362 6.235710 7.777600 7.542911 5.345529 3.887870 9.114871 8.736802 3.408980 3.410547 10.076037 9.943556 2.160151 2.160275 1.089472 9.499283 8.814540 4.314163 4.306612 10.886247 2.488582 2.487218 0.000000 1.8030343 0.2207031 0.2007840 -9.95374 -9.95151 -9.93326 -9.92980 -9.92564 -9.92242 -9.91867 -9.91622 -9.91619 -9.91570 -9.91481 -7.72677 -5.74842 -5.74366 -5.73798 -1.14752 -0.90844 -0.80673 -0.79536 -0.75484 -0.71898 -0.69695 -0.69051 -0.67177 -0.59885 -0.57146 -0.56478 -0.55518 -0.52495 -0.49044 -0.48272 -0.46513 -0.45027 -0.42415 -0.42116 -0.41622 -0.41167 -0.39314 -0.38976 -0.38806 -0.38070 -0.37218 -0.34466 -0.34025 -0.32134 -0.31707 -0.30980 -0.30652 -0.28557 -0.25037 -0.24189 -0.23376 -0.22469 -0.21317 -0.08609 -0.05258 -0.04872 -0.03717 -0.00880 0.00037 0.05202 0.08794 0.09296 0.09687 0.10309 0.11832 0.12535 0.13046 0.13543 0.14813 0.15272 0.15613 0.16355 0.18555 0.20008 0.20669 0.21694 0.23100 0.24743 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22733 0.97819 1.00628 1.08465 0.86468 1.79116 1.79962 1.80612 0.21128 0.20983 0.20936 0.61565 0.72517 0.80149 0.27991 0.56217 0.81678 1.13091 0.86136 1.02408 0.90488 1.15672 1.39958 1.39243 0.33093 0.47258 0.49329 1.15974 0.83029 0.88430 0.75334 0.93622 1.09818 0.89579 -0.03042 0.21291 0.26552 1.17430 0.81386 0.74488 0.63398 0.91031 0.89764 0.83333 0.00569 0.02892 0.25810 1.17435 0.81395 0.76629 0.32757 0.86467 0.89727 0.83967 -0.03468 -0.13062 0.18085 1.17446 0.81377 0.76479 0.63670 0.94415 0.82024 0.80716 -0.06898 0.18706 0.26617 1.17430 0.81384 0.75550 0.41277 0.89417 0.92132 0.81707 -0.20011 -0.17624 0.12015 1.17425 0.81413 0.74278 0.55518 0.90006 0.93948 0.82603 0.09457 0.19283 0.22882 1.17436 0.81406 0.75416 0.54180 0.91668 0.93866 0.77019 -0.00353 0.18048 0.21986 1.17438 0.81397 0.75571 0.54951 0.93214 0.90980 0.77737 0.09115 0.16901 0.21358 1.17436 0.81398 0.75307 0.54794 0.93357 0.90624 0.78689 0.06473 0.15774 0.22090 1.17444 0.81398 0.78500 0.27275 0.73160 0.94111 0.85135 0.00658 -0.09068 0.16385 1.17431 0.81416 0.74952 0.53304 0.94592 0.89754 0.80437 0.13161 0.09511 0.24360 1.17439 0.81412 0.75634 0.51012 0.92741 0.91326 0.78121 0.01117 0.11760 0.21883 1.17438 0.81412 0.75615 0.51101 0.92612 0.91330 0.78267 0.01162 0.12275 0.21666 1.17440 0.81413 0.75795 0.51519 0.94799 0.89449 0.77333 0.15301 0.00868 0.19271 0.50954 0.21417 0.51234 0.21988 0.51408 0.22167 0.51619 0.23419 0.51068 0.22801 0.51814 0.24568 0.51831 0.24677 0.51830 0.24494 -1.9040 0.1968 0.1191 1.9178 -89.8791 -91.1177 -101.8683 -4.1651 -1.4376 -2.2689 4.4092 3.1706 -7.5799 -4.1651 -1.4376 -2.2689 -111.7384 -30.0174 -11.6634 8.0832 -32.2139 -10.0417 9.8920 -8.9299 -4.5860 19.5390 -5473.6087 -728.0300 -197.2375 -122.9448 -60.3162 4.2829 -24.5820 -8.2699 -24.5063 -948.4697 -1023.6244 -160.0774 -36.6665 -7.5115 7.4347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.20920319999988 AuxInfo=1/0/N:16,14,15,10,11,13,9,8,7,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s3s4;s1s3;s6;s4;s5;s7;s7;s2s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.297584 0.000000 2.702060 5.590328 0.000000 1.802555 3.676019 2.398459 0.000000 2.671567 4.192623 1.402237 1.437515 0.000000 1.883020 6.152689 1.319208 2.537605 2.272998 0.000000 2.913158 7.615124 2.480127 3.974570 3.686855 1.466592 0.000000 2.888303 2.411196 3.712226 1.407860 2.484049 3.942822 5.367635 0.000000 4.025656 3.702338 2.499943 2.468672 1.416395 3.620615 4.959526 2.878948 0.000000 4.229889 8.469147 2.928159 4.979267 4.318696 2.488448 1.424841 6.385230 5.356774 0.000000 3.200859 8.381380 3.758925 4.713478 4.786350 2.527198 1.421385 6.012325 6.147811 2.454062 0.000000 4.126891 1.409025 4.181455 2.389084 2.783716 4.786147 6.252503 1.405080 2.426919 7.067037 7.093785 0.000000 4.608915 2.418688 3.757027 2.821962 2.438202 4.701484 6.125029 2.489351 1.406754 6.673497 7.189427 1.413009 0.000000 5.368063 9.856533 4.335413 6.315438 5.722604 3.784503 2.456039 7.723061 6.757316 1.407848 2.825753 8.458680 8.080762 0.000000 4.605638 9.783649 4.935487 6.110969 6.084642 3.812506 2.456677 7.420821 7.400703 2.828295 1.409867 8.483238 8.512928 2.447855 0.000000 5.527126 10.454064 5.171906 6.800736 6.481839 4.306711 2.840516 8.179495 7.667452 2.449780 2.448602 9.092855 8.909356 1.416116 1.414597 0.000000 3.155235 2.634567 4.603844 2.206106 3.492082 4.595328 5.931708 1.092424 3.970705 7.082507 6.355162 2.172441 3.467388 8.359577 7.756867 8.660460 0.000000 4.837673 4.599210 2.760518 3.455812 2.170694 4.045928 5.207557 3.971886 1.093104 5.311709 6.519071 3.430809 2.184812 6.662956 7.659850 7.727084 5.063773 0.000000 4.550656 8.146784 2.577030 4.899376 3.956837 2.672528 2.171529 6.264439 4.764742 1.094230 3.437768 6.738830 6.145025 2.185974 3.922351 3.449141 7.089237 4.534517 0.000000 2.718173 8.015702 4.085229 4.443377 4.845733 2.766850 2.188093 5.606274 6.257708 3.451722 1.096621 6.819830 7.130205 3.922346 2.170783 3.438391 5.773935 6.795827 4.346492 0.000000 5.701938 2.628830 4.677177 3.914245 3.442481 5.715188 7.107861 3.460573 2.188715 7.544512 8.225288 2.170983 1.093169 8.943127 9.525145 9.849026 4.340510 2.549836 6.917913 8.205276 0.000000 6.348957 10.576980 4.989829 7.143330 6.391835 4.657573 3.447040 8.546788 7.280324 2.170377 3.921170 9.168999 8.652583 1.095416 3.440948 2.180457 9.252526 7.030129 2.518697 5.017760 9.436565 0.000000 5.175360 10.454102 5.895956 6.818287 6.958775 4.696471 3.446776 8.055223 8.315905 3.923524 2.172428 9.207276 9.357900 3.441657 1.095229 2.179955 8.265813 8.646191 5.017559 2.493015 10.397242 4.347818 0.000000 6.585455 11.549114 6.245377 7.893390 7.568847 5.402133 3.935976 9.268536 8.734392 3.441742 3.440862 10.188280 9.991657 2.182907 2.180840 1.095460 9.729848 8.751567 4.356526 4.341151 10.919824 2.513744 2.512625 0.000000 1.7194150 0.2175694 0.1931312 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= 175 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5935 LenP2D= 19734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.08D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1051.67021969196 -1051.62766924765 0.042550444309 -1051.80921585369 -0.181546606042 -1051.88677296134 -0.077557107652 -1051.92166064264 -0.034887681300 -1051.92284284303 -0.001182200387 -1051.92303358434 -0.000190741313 -1051.92305837675 -0.000024792406 -1051.92306543960 -0.000007062853 -1051.92306492714 0.000000512458 -1051.92306485953 0.000000067612 -1051.92306504404 -0.000000184515 -1051.92306510904 -0.000000064992 -1051.92306512973 -0.000000020694 -1051.92306513058 -0.000000000850 -1051.92306513059 -0.000000000012 -1051.92306513060 -0.000000000005 -1051.92306513 17 1.048452837449e+03 -4.601164917330e+03 1.435685570671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.49075791e-01 7.74350100e-02 4.68603132e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013019403 0.040352686 0.010912369 0.055771200 0.018787717 0.006144535 0.015474780 -0.017336630 -0.002616513 0.000003913 -0.011126637 -0.004059115 -0.015303685 -0.012818838 -0.003264932 -0.002629770 0.001504532 -0.000774365 0.007730680 -0.003518880 -0.001085657 0.002345441 0.004903521 0.001466089 -0.005443271 -0.005895230 -0.001781747 0.002914882 -0.009406237 0.001445728 0.000684853 0.007401661 -0.000841083 -0.036359536 -0.012793544 -0.004120879 0.005041876 -0.004276488 -0.001225818 -0.003559704 -0.008965210 0.003156431 -0.004568688 0.008959440 -0.003295986 -0.011736886 0.000735406 -0.000029771 0.003683792 0.001563831 0.000461753 -0.000939855 -0.000821834 -0.000291478 0.002168945 -0.000634535 0.000539318 0.002782136 0.002218384 -0.001114603 0.003200779 0.000971241 0.000314116 -0.002006928 -0.003109624 0.001551321 -0.002028889 0.003167257 -0.001555698 -0.004206661 0.000138009 0.000065986 0.055771200 0.011087940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.93670875623 -1051.93672717779 -0.000018421561 -1051.93672666417 0.000000513616 -1051.93672736026 -0.000000696093 -1051.93672740848 -0.000000048212 -1051.93672742322 -0.000000014747 -1051.93672742346 -0.000000000236 -1051.93672742348 -0.000000000018 -1051.93672742349 -0.000000000015 -1051.93672742 9 1.047641826289e+03 -4.570634955740e+03 1.420924872806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.08851 0.01002 -0.02331 -0.00397 -0.00068 -0.00682 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74108 1.22728 0.97886 1.00600 1.08837 0.86939 1.79025 1.79714 1.80734 0.21163 0.21058 0.20953 0.59997 0.68818 0.81179 0.32292 0.53798 0.87206 1.13099 0.86132 1.02615 0.91690 1.12257 1.39773 1.39540 0.35840 0.48510 0.50807 1.15972 0.83029 0.88313 0.75312 0.94744 1.10250 0.88361 -0.02382 0.20714 0.28326 1.17440 0.81386 0.74258 0.66835 0.89268 0.88172 0.81631 0.03542 0.00348 0.28006 1.17436 0.81398 0.76739 0.32702 0.86486 0.90177 0.82928 -0.03080 -0.20006 0.20626 1.17457 0.81376 0.76174 0.67848 0.92948 0.79876 0.78973 -0.06174 0.19897 0.26545 1.17434 0.81386 0.75405 0.44749 0.88584 0.93279 0.79383 -0.20572 -0.30818 0.20706 1.17428 0.81413 0.74458 0.56544 0.89336 0.94804 0.80630 0.09022 0.17722 0.23282 1.17438 0.81408 0.75363 0.54900 0.90830 0.94868 0.75667 0.00128 0.17616 0.22943 1.17439 0.81399 0.75563 0.56030 0.93119 0.93416 0.74043 0.08226 0.16327 0.22223 1.17438 0.81401 0.75235 0.56127 0.92681 0.92859 0.75558 0.06768 0.13241 0.24320 1.17454 0.81399 0.78186 0.32662 0.69856 0.94226 0.83888 0.00559 -0.12072 0.19672 1.17434 0.81417 0.75029 0.54159 0.93962 0.90446 0.78897 0.11732 0.08072 0.25545 1.17441 0.81413 0.75504 0.52997 0.92076 0.93478 0.75052 -0.00250 0.09791 0.24467 1.17441 0.81413 0.75512 0.52827 0.91955 0.93383 0.75295 0.01868 0.09217 0.24184 1.17444 0.81415 0.75830 0.52839 0.94283 0.91028 0.74226 0.14902 -0.02478 0.23954 0.50749 0.21764 0.51130 0.22318 0.51168 0.21301 0.51495 0.25124 0.50878 0.23016 0.51529 0.25186 0.51536 0.25306 0.51523 0.25052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F N C C C C C C C C C C C C C H H H H H H H H 0.229649 -0.202642 -0.026385 -0.308845 0.345936 -0.349197 0.504651 -0.446409 -0.311602 -0.377854 -0.356272 0.341695 -0.366912 -0.219681 -0.230936 -0.234424 0.274864 0.265518 0.275306 0.233812 0.261055 0.232842 0.231581 0.234249 0.00000 -9.71472983e-01 -4.48869601e-02 3.01100116e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4692 -0.1141 0.0077 2.4719 -92.2291 -88.7637 -104.3222 -4.6041 0.2363 -0.7113 2.8759 6.3413 -9.2172 -4.6041 0.2363 -0.7113 -140.5030 -40.8385 6.9210 4.1273 -36.5140 3.3971 12.0621 -12.4034 2.2055 0.5381 -5712.6115 -814.4895 -117.8543 -133.0586 12.0853 1.0262 12.6741 2.4963 20.3783 -953.6503 -1068.0570 -183.4412 -4.5119 1.7263 8.5709 0 -1051.9367274 7.084E-9 7.142E-5 2.1381756,4.7145687,-6.8527443,-3.4230377,0.1757049,-0.5288256 C01 [X(C13H8F1N1S1)] -0.971473 -0.044887 0.003011 @ -0.000171880 0.000012053 0.000028063 -0.000017812 -0.000000590 -0.000000804 0.000076095 -0.000228710 0.000083110 0.000227243 -0.000099171 0.000010699 -0.000100523 0.000032298 -0.000037540 0.000020435 0.000367291 -0.000106048 0.000023573 -0.000106477 0.000000385 -0.000094499 -0.000028953 0.000011909 0.000018719 0.000034434 -0.000005261 -0.000004713 -0.000028305 0.000017596 -0.000070214 0.000027693 0.000021868 0.000094994 0.000037498 -0.000000838 -0.000062885 -0.000048220 0.000001703 -0.000006966 0.000008357 -0.000012222 0.000033518 0.000018982 -0.000002869 -0.000003454 -0.000019469 0.000001041 0.000015477 0.000013001 -0.000002010 0.000005524 -0.000009976 -0.000000248 0.000001662 0.000012577 -0.000002713 0.000013641 0.000005493 -0.000009923 0.000009749 -0.000000332 0.000002213 -0.000001481 -0.000004800 0.000000747 -0.000000182 0.000003318 0.000001379 -0.000006018 0.000002010 -0.000000237 221.20920319999988 AuxInfo=1/0/N:16,14,15,10,11,13,9,8,7,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s3s4;s1s3;s6;s4;s5;s7;s7;s2s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000242880 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.20920319999988 0 1 AuxInfo=1/0/N:16,14,15,10,11,13,9,8,7,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s3s4;s1s3;s6;s4;s5;s7;s7;s2s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12261.inp" -scrdir="/scratch/" chk=000242880-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 000242880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000371 0.000073 0.005331 0.001742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.127096e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.1314988444 184 428 184 59 59 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.20920319999988 AuxInfo=1/0/N:16,14,15,10,11,13,9,8,7,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s3s4;s1s3;s6;s4;s5;s7;s7;s2s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.297584 0.000000 2.702061 5.590327 0.000000 1.802555 3.676019 2.398459 0.000000 2.671567 4.192623 1.402236 1.437515 0.000000 1.883020 6.152689 1.319208 2.537605 2.272998 0.000000 2.913158 7.615124 2.480127 3.974570 3.686854 1.466593 0.000000 2.888302 2.411197 3.712226 1.407860 2.484049 3.942821 5.367635 0.000000 4.025656 3.702337 2.499942 2.468671 1.416395 3.620614 4.959526 2.878948 0.000000 4.229889 8.469147 2.928160 4.979268 4.318697 2.488449 1.424841 6.385230 5.356774 0.000000 3.200860 8.381380 3.758926 4.713479 4.786350 2.527198 1.421385 6.012325 6.147811 2.454063 0.000000 4.126891 1.409025 4.181454 2.389083 2.783716 4.786147 6.252503 1.405081 2.426919 7.067037 7.093785 0.000000 4.608915 2.418687 3.757027 2.821962 2.438203 4.701484 6.125029 2.489351 1.406755 6.673498 7.189428 1.413009 0.000000 5.368064 9.856533 4.335414 6.315438 5.722603 3.784503 2.456039 7.723061 6.757316 1.407848 2.825754 8.458679 8.080762 0.000000 4.605638 9.783649 4.935487 6.110969 6.084642 3.812506 2.456676 7.420821 7.400703 2.828295 1.409867 8.483238 8.512928 2.447856 0.000000 5.527126 10.454065 5.171906 6.800737 6.481839 4.306712 2.840516 8.179495 7.667452 2.449780 2.448602 9.092855 8.909356 1.416117 1.414597 0.000000 3.155235 2.634568 4.603844 2.206106 3.492082 4.595328 5.931708 1.092424 3.970705 7.082508 6.355162 2.172441 3.467388 8.359576 7.756866 8.660460 0.000000 4.837673 4.599210 2.760517 3.455812 2.170694 4.045927 5.207557 3.971886 1.093104 5.311709 6.519072 3.430809 2.184812 6.662955 7.659849 7.727084 5.063774 0.000000 4.550657 8.146784 2.577030 4.899377 3.956837 2.672528 2.171530 6.264439 4.764742 1.094230 3.437768 6.738830 6.145025 2.185973 3.922351 3.449141 7.089237 4.534517 0.000000 2.718173 8.015702 4.085230 4.443377 4.845733 2.766850 2.188093 5.606273 6.257708 3.451723 1.096621 6.819830 7.130205 3.922346 2.170782 3.438391 5.773935 6.795827 4.346492 0.000000 5.701938 2.628830 4.677176 3.914245 3.442481 5.715187 7.107860 3.460574 2.188715 7.544512 8.225288 2.170984 1.093169 8.943127 9.525144 9.849026 4.340510 2.549836 6.917913 8.205276 0.000000 6.348957 10.576980 4.989830 7.143331 6.391835 4.657573 3.447040 8.546788 7.280324 2.170377 3.921170 9.168999 8.652584 1.095416 3.440947 2.180457 9.252526 7.030129 2.518698 5.017760 9.436565 0.000000 5.175360 10.454102 5.895957 6.818288 6.958775 4.696472 3.446776 8.055223 8.315905 3.923524 2.172427 9.207276 9.357900 3.441657 1.095230 2.179955 8.265813 8.646191 5.017560 2.493015 10.397243 4.347818 0.000000 6.585455 11.549114 6.245378 7.893391 7.568847 5.402133 3.935976 9.268536 8.734392 3.441742 3.440862 10.188279 9.991657 2.182907 2.180840 1.095460 9.729848 8.751566 4.356526 4.341151 10.919824 2.513744 2.512626 0.000000 C13H8FNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.20920319999988 AuxInfo=1/0/N:16,14,15,10,11,13,9,8,7,12,5,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s3s4;s1s3;s6;s4;s5;s7;s7;s2s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7194146 0.2175694 0.1931312 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= 6786 NPrTT= 34812 LenC2= 5935 LenP2D= 19734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.08D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1051.69259987788 -1051.60738599956 0.085213878322 -1051.81832958123 -0.210943581664 -1051.88670508129 -0.068375500062 -1051.93475327538 -0.048048194087 -1051.93620353303 -0.001450257656 -1051.93665667619 -0.000453143162 -1051.93670111295 -0.000044436752 -1051.93671652157 -0.000015408625 -1051.93672864434 -0.000012122767 -1051.93672808983 0.000000554505 -1051.93672884991 -0.000000760074 -1051.93672889008 -0.000000040176 -1051.93672893535 -0.000000045267 -1051.93672893700 -0.000000001651 -1051.93672893706 -0.000000000056 -1051.93672893710 -0.000000000046 -1051.93672893709 0.000000000008 -1051.93672894 18 1.047641793859e+03 -4.570634821599e+03 1.420924799959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021798. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 9.84D+02 2.66D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.67D+02 3.79D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 1.32D+00 1.40D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 1.37D-03 4.12D-03. 64 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 4.07D-07 5.37D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 4.36D-11 4.79D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 4.16D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.436 7.657 161.571 -0.001 -0.011 59.791 615.211 27.251 399.124 0.017 -0.010 88.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1129.400S 2018-01-16T12:23:23.000+01:00 -88.12692 -24.28097 -14.02052 -10.00307 -9.98601 -9.96246 -9.95886 -9.93993 -9.93611 -9.93134 -9.92921 -9.92474 -9.92229 -9.92148 -9.91989 -9.91913 -7.72816 -5.74999 -5.74595 -5.73926 -1.10937 -0.90352 -0.80275 -0.79058 -0.74519 -0.71719 -0.69475 -0.68726 -0.67039 -0.59803 -0.57072 -0.56374 -0.55054 -0.52348 -0.48364 -0.47523 -0.46096 -0.44897 -0.42038 -0.41644 -0.40566 -0.40468 -0.38858 -0.38794 -0.38521 -0.37904 -0.37227 -0.34499 -0.34080 -0.32293 -0.31645 -0.30925 -0.30865 -0.28402 -0.25576 -0.24149 -0.24120 -0.22587 -0.21109 -0.09977 -0.05886 -0.05089 -0.03678 -0.03113 0.00156 0.01864 0.06016 0.08739 0.09355 0.09885 0.11210 0.12065 0.12788 0.13078 0.14472 0.14632 0.15470 0.16002 0.18486 0.19214 0.20464 0.21178 0.22240 0.24668 0.25113 0.26223 0.26279 0.26825 0.28197 0.29358 0.30243 0.31476 0.31763 0.32019 0.32040 0.33449 0.34060 0.34349 0.35255 0.35531 0.35866 0.36564 0.37598 0.37686 0.38003 0.39165 0.39540 0.39823 0.40277 0.40690 0.40804 0.41582 0.42447 0.43868 0.46197 0.46492 0.47887 0.49427 0.50662 0.50912 0.53364 0.55763 0.57268 0.58973 0.59233 0.59964 0.61571 0.62646 0.62658 0.64611 0.65085 0.66236 0.68919 0.70802 0.71700 0.72610 0.81674 0.86770 0.88366 0.88728 0.89335 0.91709 0.93647 0.93789 0.95776 0.96794 0.97808 0.98727 0.99845 1.04146 1.04705 1.10005 1.11476 1.13025 1.17463 1.17808 1.18814 1.26778 1.27843 1.32975 1.40536 1.47115 1.48025 1.93149 5.08468 5.13039 5.25592 7.50333 22.24664 22.35166 22.47936 22.49858 22.54357 22.55174 22.59154 22.61506 22.65574 22.67004 22.68192 22.75036 22.76309 31.54791 52.98506 191.77817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F N C C C C C C C C C C C C C H H H H H H H H 0.229653 -0.202642 -0.026372 -0.308833 0.345920 -0.349225 0.504623 -0.446414 -0.311603 -0.377841 -0.356252 0.341707 -0.366924 -0.219673 -0.230933 -0.234431 0.274872 0.265525 0.275303 0.233806 0.261063 0.232839 0.231579 0.234253 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F N C C C C C C C C C C C C C 0.229653 -0.202642 -0.026372 -0.308833 0.345920 -0.349225 0.504623 -0.171543 -0.046079 -0.102538 -0.122445 0.341707 -0.105861 0.013167 0.000646 -0.000178 0.00000 -9.71629535e-01 4.16352551e-02 4.43713507e-04 3.18436268e+02 7.65661937e+00 1.61571427e+02 -1.17995353e-03 -1.11324980e-02 5.97912562e+01 -4.4021 -2.9394 -0.0020 -0.0010 0.0017 5.4547 37.5013 49.7426 93.5000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4934 49.7350 93.5000 136.0749 190.9917 231.5374 243.4538 266.7776 342.6181 368.3877 398.0891 410.2107 433.3893 477.5378 480.5538 512.2187 575.8355 608.5070 614.6816 636.3888 640.3701 683.8968 692.6517 730.1437 779.2161 787.2635 815.4454 850.3791 852.7649 868.8653 914.6938 935.6940 948.7327 984.8297 988.0708 1004.0610 1025.9426 1030.0885 1086.9924 1111.4019 1165.6849 1174.4523 1189.1696 1196.1333 1244.7278 1287.0155 1321.9038 1369.2035 1383.4858 1411.4542 1436.6949 1449.7983 1471.8162 1533.5535 1568.6780 1583.4577 1606.7791 1616.5740 3125.8586 3134.4434 3147.9514 3162.6741 3168.2413 3173.1072 3182.1502 3187.8791 4.2450 8.7021 6.2273 6.6633 5.8700 6.7743 7.7989 8.2598 9.3456 6.3387 2.8017 8.3556 3.0212 4.6003 10.2385 7.2712 3.9354 6.7629 4.8650 8.4349 7.3738 7.6869 1.7625 4.2668 1.8407 6.8585 1.4641 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