Gaussian 09 GINC-KIMIK2068 CBGUSER 000267857 EM64L-G09RevD.01 2-Mar-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 297.1679095999998 0 1 AuxInfo=1/0/N:19,20,15,17,18,14,13,16,9,8,11,10,12,21,22,1,2,3,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,21.1/rA:31FFFO1ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s4s10s11;s10;s8;s9;s6s13;s11;s14s16;s15;s17s19;s6s7;s1s2s3s21;s13;s14;s15;s17;s18;s19;s20;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7129.inp" -scrdir="/scratch/" chk=000267857.chk nprocshared=4 mem=3GB #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 000267857 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18 19 19 20 21 22 22 22 12 7 31 16 21 21 30 9 10 14 11 15 12 13 12 17 16 23 18 24 19 25 18 20 26 27 20 28 29 22 1.3397 1.3409 1.3363 1.2021 1.4139 1.0189 1.4268 1.2864 1.4498 1.0325 1.4778 1.4291 1.384 1.4308 1.3821 1.5136 1.3759 1.502 1.3798 1.4217 1.0905 1.4081 1.089 1.4129 1.0871 1.4005 1.4127 1.0909 1.092 1.391 1.091 1.0896 1.538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 16 5 5 21 9 9 10 8 8 11 8 8 12 9 9 12 4 4 10 10 10 16 8 8 18 9 9 19 6 6 13 11 11 20 14 14 16 15 15 20 17 17 19 6 6 7 1 1 1 2 2 3 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 31 21 21 30 30 10 14 14 11 15 15 12 13 13 12 17 17 10 11 11 16 23 23 18 24 24 19 25 25 13 18 18 20 26 26 16 27 27 20 28 28 19 29 29 7 22 22 2 3 21 3 21 21 103.6205 125.6739 110.5494 104.1954 113.4627 108.479 131.083 120.4373 108.4708 130.9897 120.5394 109.1507 121.7073 129.142 109.4225 121.1168 129.4607 127.1673 128.3544 104.476 117.3808 121.2938 121.3088 118.6911 121.3332 119.9754 118.148 121.5562 120.2957 120.0184 118.332 121.3854 118.1989 121.0326 120.7685 120.397 119.7191 119.8821 121.2602 118.8736 119.8661 120.7367 119.1619 120.1014 126.2596 117.5368 115.6581 104.8084 104.3469 113.4801 104.7913 112.8661 115.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 31 31 21 21 16 16 5 5 30 30 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 8 8 13 13 8 8 12 12 9 9 17 17 9 9 12 12 10 10 23 23 8 8 24 24 9 9 25 25 6 6 13 13 11 11 26 26 15 15 28 28 6 6 6 7 7 7 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 7 7 16 16 21 21 21 21 21 21 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 30 13 18 7 22 6 22 6 22 11 15 11 15 12 13 12 13 18 24 18 24 12 17 12 17 19 25 19 25 4 11 4 11 16 23 16 23 4 10 4 10 20 26 20 26 6 18 6 18 16 27 16 27 20 28 20 28 14 27 14 27 19 29 19 29 17 29 17 29 1 2 3 1 2 3 110.162 -127.6008 -73.1463 112.6754 -9.6468 179.2283 165.1559 -23.5735 48.5273 -140.2022 0.0461 -179.8432 179.7486 -0.1407 -0.2223 179.7775 -179.9622 0.0376 -179.7942 0.0011 -0.1215 179.6738 0.1502 -179.8638 -179.9469 0.0391 179.8548 -0.0688 -0.0233 -179.9469 -179.1805 0.3027 0.8198 -179.6971 0.2227 -178.3132 -179.7776 1.6865 179.2005 -0.2743 -0.784 179.7412 -0.0321 179.9364 179.9508 -0.0807 -174.4049 -0.4081 4.1307 178.1275 -0.062 179.4547 -179.8601 -0.3435 0.0026 -179.9638 179.9272 -0.0393 174.4295 -5.0864 0.3346 -179.1813 0.0112 179.969 -179.9574 0.0005 0.0037 -179.9538 179.9698 0.0123 -142.7094 98.2374 -22.2896 45.2235 -73.8297 165.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9247 LenP2D= 30072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00566 0.00876 0.01104 0.01445 0.01541 0.01611 0.01681 0.01720 0.01793 0.01846 0.02005 0.02009 0.02026 0.02061 0.02065 0.02075 0.02129 0.02160 0.02177 0.02185 0.02206 0.02271 0.03240 0.04121 0.04425 0.10439 0.12515 0.14338 0.15803 0.15959 0.15996 0.15999 0.16000 0.16002 0.16021 0.16975 0.21055 0.21981 0.22009 0.22611 0.22691 0.23476 0.24444 0.24530 0.24821 0.24988 0.24990 0.24999 0.25282 0.26684 0.27720 0.28660 0.30020 0.31138 0.31357 0.34161 0.34579 0.34699 0.34712 0.34758 0.34871 0.34929 0.35154 0.35509 0.36227 0.38279 0.39765 0.40743 0.41087 0.41218 0.42855 0.43004 0.43742 0.44477 0.44671 0.45836 0.46696 0.47373 0.47568 0.48743 0.49730 0.53887 0.57415 0.58118 0.72644 0.98064 RFO step: Lambda=-9.66728370D-07. 1 2 3 0.00138569 0.00000157 0.00000000 0.00000073 0.00000027 0.00000027 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 R27 R28 R29 R30 R31 R32 R33 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.66971 2.70143 2.63105 2.38387 2.75225 1.88468 2.68143 2.46355 2.63902 1.93633 2.80839 2.69737 2.65855 2.70041 2.65650 2.85263 2.64192 2.84042 2.65107 2.70512 2.07257 2.67477 2.06931 2.68556 2.06986 2.69071 2.68145 2.06912 2.06791 2.67678 2.07063 2.06923 2.89868 1.82223 2.17715 2.09070 1.92591 2.07641 1.89332 2.30503 2.08465 1.89363 2.29536 2.09419 1.90070 2.13563 2.24685 1.90252 2.12480 2.25587 2.21784 2.23072 1.83460 2.06456 2.09367 2.12369 2.07574 2.11960 2.08777 2.06761 2.11969 2.09589 2.14627 2.04968 2.08388 2.06384 2.09940 2.11995 2.12134 2.10728 2.05455 2.11653 2.08352 2.08314 2.09941 2.09538 2.08839 2.22749 2.04673 2.00250 1.85890 1.87071 1.95412 1.86101 1.94200 1.97062 1.65879 -2.11369 -0.84291 2.38725 -0.23043 3.04037 2.72789 -0.54014 0.27063 -2.99740 -0.00154 3.14098 3.11847 -0.02220 0.00162 -3.14152 -3.12157 0.01848 -3.12538 0.00296 -0.00731 3.12104 0.00083 3.14083 -3.14156 -0.00156 3.14082 -0.00080 0.00024 -3.14138 -3.13671 -0.00109 0.00655 -3.14102 -0.00184 -3.09010 3.13789 0.04963 3.13569 0.00014 -0.00415 -3.13970 0.00212 -3.14145 -3.14142 -0.00180 -3.07664 -0.02526 0.01066 3.06203 -0.02016 3.11501 3.13443 -0.01359 0.00045 -3.14078 -3.14111 0.00084 3.09318 -0.04218 0.03686 -3.09850 -0.00140 3.13939 -3.14099 -0.00020 0.00014 -3.14066 3.14137 0.00057 -1.83555 2.36963 0.27772 1.41864 -0.65936 -2.75128 -0.00028 0.00002 -0.00018 -0.00011 -0.00032 -0.00004 0.00003 -0.00012 -0.00020 -0.00010 0.00002 0.00005 0.00002 0.00007 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00008 0.00010 -0.00011 -0.00017 0.00008 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00010 0.00008 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00008 0.00013 -0.00021 0.00005 0.00016 -0.00024 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00005 0.00008 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 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 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00012 -0.00007 -0.00005 -0.00008 -0.00029 -0.00001 0.00012 -0.00001 0.00005 -0.00010 0.00005 0.00005 0.00001 0.00007 0.00001 0.00005 0.00003 0.00004 0.00002 0.00003 0.00001 0.00008 0.00001 0.00007 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00030 0.00003 -0.00004 -0.00011 -0.00009 0.00032 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00006 -0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00005 -0.00033 0.00045 -0.00036 0.00008 -0.00012 0.00027 -0.00044 -0.00013 0.00122 0.00136 -0.00001 0.00019 -0.00047 -0.00066 -0.00064 -0.00084 -0.00005 -0.00018 0.00013 0.00000 0.00022 0.00027 0.00006 0.00011 -0.00009 -0.00020 0.00011 0.00000 -0.00014 -0.00008 -0.00003 0.00003 0.00012 0.00008 -0.00003 -0.00007 0.00039 -0.00029 0.00034 -0.00035 -0.00018 -0.00029 -0.00011 -0.00023 -0.00043 0.00026 -0.00049 0.00020 0.00000 -0.00005 0.00007 0.00003 0.00016 0.00002 0.00028 0.00014 -0.00027 -0.00007 -0.00016 0.00004 0.00000 -0.00001 0.00003 0.00003 0.00006 -0.00013 0.00020 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00001 0.00004 0.00002 0.00092 0.00166 0.00145 0.00110 0.00183 0.00162 -0.00051 0.00006 -0.00037 -0.00008 -0.00060 -0.00002 -0.00007 -0.00017 -0.00040 -0.00026 0.00002 0.00008 0.00002 0.00014 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00016 0.00075 0.00004 -0.00011 0.00040 0.00058 -0.00003 0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00006 0.00000 0.00002 -0.00007 0.00004 0.00002 0.00001 -0.00002 0.00007 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00010 0.00015 -0.00001 0.00003 -0.00009 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00004 -0.00005 0.00033 0.00020 -0.00061 0.00031 0.00012 -0.00037 -0.00002 0.00027 -0.00027 -0.00086 0.00064 0.00037 -0.00021 0.00070 0.00150 0.00195 0.00123 0.00042 -0.00030 0.00013 0.00008 0.00021 0.00016 -0.00033 -0.00003 -0.00040 -0.00009 -0.00017 -0.00010 -0.00008 -0.00001 0.00013 -0.00001 0.00017 0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00019 0.00040 -0.00052 0.00007 0.00001 -0.00070 0.00038 -0.00033 0.00027 -0.00032 0.00042 -0.00017 -0.00005 -0.00001 -0.00021 -0.00017 -0.00035 0.00025 0.00037 0.00097 0.00034 -0.00002 0.00028 -0.00009 -0.00001 -0.00005 0.00001 -0.00003 0.00012 0.00048 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-0.00034 0.00002 -0.00025 -0.00029 0.00003 -0.00001 -0.00001 -0.00009 0.00014 0.00007 0.00016 0.00010 -0.00003 -0.00009 0.00021 0.00010 -0.00018 -0.00028 -0.00017 -0.00099 0.00027 -0.00056 -0.00016 -0.00005 -0.00008 0.00003 -0.00005 -0.00005 -0.00014 -0.00014 -0.00019 0.00027 0.00066 0.00111 0.00008 -0.00009 0.00012 -0.00005 -0.00001 -0.00006 0.00005 0.00000 0.00019 0.00035 -0.00023 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00007 0.00008 -0.00168 -0.00127 -0.00147 -0.00088 -0.00047 -0.00067 2.66908 2.70142 2.63062 2.38372 2.75135 1.88465 2.68147 2.46337 2.63866 1.93597 2.80846 2.69749 2.65857 2.70062 2.65648 2.85265 2.64193 2.84045 2.65106 2.70511 2.07260 2.67484 2.06935 2.68567 2.06988 2.69072 2.68155 2.06915 2.06794 2.67675 2.07065 2.06925 2.89913 1.82301 2.17714 2.09048 1.92622 2.07732 1.89329 2.30509 2.08462 1.89361 2.29536 2.09422 1.90075 2.13555 2.24688 1.90252 2.12471 2.25595 2.21784 2.23072 1.83460 2.06469 2.09363 2.12363 2.07579 2.11955 2.08777 2.06762 2.11962 2.09595 2.14618 2.04986 2.08383 2.06390 2.09928 2.12001 2.12134 2.10733 2.05450 2.11652 2.08358 2.08308 2.09941 2.09545 2.08832 2.22782 2.04696 2.00184 1.85888 1.87128 1.95340 1.86107 1.94216 1.97063 1.65749 -2.11319 -0.84132 2.38840 -0.22974 3.04206 2.72937 -0.53957 0.27042 -2.99853 -0.00145 3.14088 3.11881 -0.02204 0.00150 -3.14128 -3.12191 0.01850 -3.12564 0.00267 -0.00727 3.12103 0.00081 3.14074 -3.14142 -0.00150 3.14098 -0.00070 0.00021 -3.14148 -3.13650 -0.00099 0.00637 -3.14130 -0.00200 -3.09109 3.13815 0.04907 3.13554 0.00008 -0.00422 -3.13968 0.00207 -3.14150 -3.14156 -0.00195 -3.07683 -0.02499 0.01131 3.06314 -0.02009 3.11492 3.13454 -0.01364 0.00044 -3.14084 -3.14107 0.00084 3.09337 -0.04183 0.03662 -3.09857 -0.00140 3.13939 -3.14099 -0.00020 0.00016 -3.14063 3.14144 0.00065 -1.83723 2.36836 0.27625 1.41777 -0.65983 -2.75194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000060 0.006886 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.437187e-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 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18 19 19 20 21 22 22 22 12 7 31 16 21 21 30 9 10 14 11 15 12 13 12 17 16 23 18 24 19 25 18 20 26 27 20 28 29 22 1.4128 1.4295 1.3923 1.2615 1.4564 0.9973 1.4189 1.3037 1.3965 1.0247 1.4861 1.4274 1.4068 1.429 1.4058 1.5095 1.398 1.5031 1.4029 1.4315 1.0968 1.4154 1.095 1.4211 1.0953 1.4239 1.419 1.0949 1.0943 1.4165 1.0957 1.095 1.5339 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 16 5 5 21 9 9 10 8 8 11 8 8 12 9 9 12 4 4 10 10 10 16 8 8 18 9 9 19 6 6 13 11 11 20 14 14 16 15 15 20 17 17 19 6 6 7 1 1 1 2 2 3 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 31 21 21 30 30 10 14 14 11 15 15 12 13 13 12 17 17 10 11 11 16 23 23 18 24 24 19 25 25 13 18 18 20 26 26 16 27 27 20 28 28 19 29 29 7 22 22 2 3 21 3 21 21 104.4059 124.7415 119.7883 110.3464 118.9698 108.4792 132.0682 119.4418 108.4973 131.5146 119.9881 108.9022 122.3626 128.7352 109.0062 121.7421 129.2515 127.073 127.811 105.115 118.2904 119.9582 121.6783 118.9311 121.4441 119.6205 118.4651 121.449 120.0858 122.9721 117.438 119.3978 118.2491 120.2866 121.4642 121.5439 120.7381 117.7171 121.2683 119.3766 119.355 120.2872 120.0566 119.6562 127.6257 117.269 114.7345 106.5071 107.1836 111.9631 106.6278 111.2686 112.9083 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 31 31 21 21 16 16 5 5 30 30 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 8 8 13 13 8 8 12 12 9 9 17 17 9 9 12 12 10 10 23 23 8 8 24 24 9 9 25 25 6 6 13 13 11 11 26 26 15 15 28 28 6 6 6 7 7 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 7 7 16 16 21 21 21 21 21 21 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 21 30 13 18 7 22 6 22 6 22 11 15 11 15 12 13 12 13 18 24 18 24 12 17 12 17 19 25 19 25 4 11 4 11 16 23 16 23 4 10 4 10 20 26 20 26 6 18 6 18 16 27 16 27 20 28 20 28 14 27 14 27 19 29 19 29 17 29 17 29 1 2 3 1 2 95.0415 -121.1056 -48.295 136.7791 -13.2026 174.2006 156.2968 -30.9475 15.5062 -171.7381 -0.088 179.9649 178.675 -1.2721 0.0926 -179.9957 -178.853 1.0588 -179.0713 0.1698 -0.4185 178.8225 0.0475 179.9561 -179.9982 -0.0896 179.9557 -0.0459 0.0136 -179.988 -179.7203 -0.0626 0.3753 -179.967 -0.1052 -177.0494 179.7878 2.8436 179.6621 0.0078 -0.2375 -179.8918 0.1217 -179.9917 -179.99 -0.1033 -176.2784 -1.4475 0.6105 175.4414 -1.1552 178.4767 179.5895 -0.7785 0.0259 -179.9535 -179.9725 0.048 177.2262 -2.4165 2.1116 -177.531 -0.0804 179.874 -179.9657 -0.0113 0.0078 -179.9467 179.9873 0.0327 -105.1691 135.77 15.9119 81.2823 -37.7785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 0 0 0 0 0 0 0 297.1679095999998 AuxInfo=1/0/N:19,20,15,17,18,14,13,16,9,8,11,10,12,21,22,1,2,3,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,21.1/rA:31FFFO1ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s4s10s11;s10;s8;s9;s6s13;s11;s14s16;s15;s17s19;s6s7;s1s2s3s21;s13;s14;s15;s17;s18;s19;s20;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.123984 0.000000 2.113724 2.121032 0.000000 7.705351 8.441727 7.643345 0.000000 2.330686 3.155969 3.925545 6.854117 0.000000 3.485910 3.205340 2.746206 5.521662 3.579235 0.000000 2.871128 3.090993 3.705269 5.984754 1.413925 2.441841 0.000000 7.436947 7.220642 6.893324 3.558516 6.580965 4.204054 5.244144 0.000000 8.819916 8.685125 8.325283 3.559687 7.846785 5.658716 6.558437 1.477771 0.000000 6.622696 6.793079 6.248850 2.436057 5.817956 3.699518 4.606093 1.429119 2.359017 0.000000 8.951263 9.150208 8.614338 2.437548 7.956306 6.069160 6.799745 2.360223 1.430769 2.384041 0.000000 7.685697 8.118140 7.456858 1.202053 6.788849 5.069054 5.729016 2.398471 2.394232 1.513615 1.502002 0.000000 5.267138 5.533347 4.917560 3.110301 4.661937 2.467085 3.482882 2.449969 3.671988 1.375887 3.736566 2.610231 0.000000 7.094731 6.501850 6.389098 4.814674 6.357571 3.724750 4.949939 1.383974 2.605226 2.441663 3.718854 3.712221 2.853462 0.000000 10.021607 9.704598 9.454557 4.815646 9.005624 6.770740 7.684797 2.602555 1.382085 3.715344 2.442716 3.704860 4.980723 3.293796 0.000000 4.748876 4.514033 4.149856 4.503815 4.316461 1.426782 2.982330 2.781238 4.236913 2.390294 4.711493 3.853203 1.421696 2.437246 5.357369 0.000000 10.243427 10.513748 9.949261 3.127299 9.188308 7.438171 8.085112 3.673466 2.447768 3.742748 1.379841 2.606598 5.069789 4.983251 2.846143 6.089572 0.000000 5.803668 5.112541 5.041498 5.191894 5.278121 2.427734 3.875352 2.401974 3.834860 2.783995 4.709088 4.278818 2.461031 1.408145 4.678904 1.400540 6.057989 0.000000 11.206476 11.018576 10.701879 5.185172 10.123705 8.034747 8.855361 3.831872 2.397656 4.702170 2.775659 4.260240 6.050331 4.681865 1.412873 6.612689 2.436985 6.046671 0.000000 11.307539 11.378937 10.922287 4.512925 10.207024 8.321666 9.031327 4.242623 2.786837 4.716736 2.396184 3.846295 6.090152 5.365559 2.443487 6.919046 1.412650 6.621392 1.390962 0.000000 2.408821 2.401356 2.433090 6.047434 2.353743 1.286360 1.449776 5.114403 6.537332 4.486916 6.846811 5.746291 3.194227 4.694016 7.679486 2.414764 8.191932 3.417562 8.914072 9.137799 0.000000 1.339728 1.340938 1.336308 7.356808 2.670785 2.418609 2.529515 6.558864 7.998915 5.921386 8.299543 7.149136 4.584779 6.053535 9.130174 3.790838 9.642261 4.698712 10.382465 10.609750 1.538042 0.000000 4.843289 5.523067 4.697852 2.969904 4.364016 2.720258 3.437996 3.444678 4.510694 2.154251 4.280030 2.908021 1.090457 3.943664 5.869045 2.195802 5.508517 3.451125 6.820939 6.676119 3.165646 4.400834 0.000000 7.948919 7.136830 7.167861 5.716561 7.198425 4.593118 5.787486 2.160768 2.927177 3.439123 4.257984 4.558125 3.942469 1.089038 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2.485055 7.620651 6.130034 6.647440 2.366039 1.428993 2.391925 0.000000 7.352946 8.001522 7.721929 1.261491 6.295946 5.117160 5.433767 2.390025 2.387530 1.509548 1.503085 0.000000 4.964762 5.512115 5.111406 3.145930 4.327055 2.504689 3.209223 2.475537 3.703456 1.398041 3.763979 2.621891 0.000000 6.998887 7.015624 6.224558 4.875569 6.570229 3.744041 5.174535 1.406842 2.643764 2.447603 3.750138 3.720293 2.867668 0.000000 9.901142 10.093226 9.471990 4.881647 9.037050 6.858147 7.818773 2.637079 1.405759 3.745594 2.454847 3.719290 5.038815 3.360586 0.000000 4.545395 4.775205 4.103263 4.555955 4.333026 1.418949 2.976925 2.841056 4.302962 2.429126 4.765944 3.882089 1.431488 2.477804 5.454091 0.000000 9.965369 10.519970 10.183689 3.165369 8.804322 7.520127 7.921963 3.705996 2.473752 3.771330 1.402883 2.625975 5.114705 5.044343 2.869778 6.165525 0.000000 5.730468 5.689422 4.819920 5.240977 5.572515 2.429556 4.142336 2.430892 3.875062 2.793200 4.739958 4.285798 2.465272 1.415429 4.750406 1.423862 6.116072 0.000000 11.053809 11.328241 10.775554 5.249102 10.060420 8.128336 8.931875 3.872094 2.429024 4.738385 2.797369 4.283282 6.111882 4.755254 1.421136 6.712263 2.459120 6.123303 0.000000 11.088289 11.524170 11.097145 4.560573 9.964078 8.418466 8.982767 4.289324 2.826490 4.755546 2.421962 3.870504 6.149588 5.446297 2.473010 7.015900 1.418963 6.700666 1.416490 0.000000 2.443307 2.446895 2.440085 5.893649 2.468257 1.303655 1.396508 5.161068 6.571878 4.436463 6.806470 5.639748 3.086596 4.807730 7.779703 2.412730 8.157589 3.557869 8.990590 9.160537 0.000000 1.412751 1.429534 1.392290 7.244126 2.854120 2.425864 2.468952 6.604286 8.036656 5.896200 8.277699 7.076774 4.520884 6.140293 9.226142 3.782383 9.626399 4.796889 10.460066 10.642603 1.533916 0.000000 4.460076 5.290753 5.087620 2.961631 3.758060 2.791569 2.946980 3.462331 4.525327 2.165357 4.284031 2.899683 1.096757 3.963064 5.910606 2.213820 5.522607 3.470284 6.860521 6.705637 2.986666 4.297368 0.000000 7.901435 7.782797 6.904869 5.790757 7.535493 4.604902 6.111450 2.187601 2.978619 3.452656 4.302291 4.577036 3.962512 1.095034 3.222887 3.462265 5.451393 2.175929 4.638867 5.578397 5.703762 6.961400 5.057771 0.000000 10.112040 10.160109 9.437827 5.792709 9.375964 6.928138 8.070528 2.967626 2.186914 4.292698 3.458628 4.573874 5.442332 3.217812 1.095322 5.580104 3.964985 4.627841 2.186320 3.460999 7.928112 9.323447 6.416730 2.729181 0.000000 10.186904 10.862768 10.631880 2.996721 8.942135 8.016909 8.212328 4.534830 3.463517 4.302224 2.171704 2.914326 5.533090 5.921709 3.964594 6.731015 1.094929 6.872990 3.459671 2.198692 8.538111 9.977319 5.739780 6.429418 5.059851 0.000000 5.803821 5.536270 4.483621 6.325668 5.936655 2.603348 4.501779 3.430257 4.809023 3.886789 5.779344 5.379224 3.442929 2.187288 5.516400 2.161998 7.135611 1.094291 6.925588 7.626254 3.734552 4.726415 4.360397 2.516018 5.210016 7.930000 0.000000 12.039344 12.246229 11.648495 6.338563 11.066693 9.034431 9.904079 4.795719 3.421812 5.772080 3.893044 5.377753 7.125229 5.506617 2.178990 7.627125 3.446566 6.911129 1.095730 2.174580 9.936555 11.394940 7.914085 5.203056 2.507736 4.361177 7.620933 0.000000 12.092084 12.561319 12.165929 5.315435 10.909292 9.488261 9.982134 5.382942 3.921331 5.794498 3.419364 4.792606 7.179551 6.535790 3.458423 8.091663 2.183773 7.795632 2.177231 1.094988 10.203566 11.686035 7.673937 6.630358 4.355115 2.538948 8.717909 2.495435 0.000000 4.009619 3.782046 4.505202 4.717161 2.051553 2.704609 1.024662 4.591720 5.772455 3.689534 5.772026 4.584857 2.635316 4.665997 7.026472 2.733225 7.009511 3.862403 8.076335 8.075258 2.094355 3.411861 2.435027 5.635688 7.351649 7.289921 4.425888 9.059770 9.055477 0.000000 3.310197 2.406667 4.295012 7.039299 0.997329 4.154946 1.959233 7.203350 8.426779 6.297966 8.393464 7.129882 5.103967 7.092004 9.666533 4.920292 9.589691 6.037266 10.727716 10.699531 2.891325 2.978868 4.652387 7.988740 9.933947 9.767637 6.263089 11.702500 11.654223 2.657436 0.000000 0.7944694 0.1134289 0.1043350 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9240 LenP2D= 29973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1134.72319906542 -1134.69313777507 0.030061290355 -1134.98107203544 -0.287934260368 -1134.96177035682 0.019301678617 -1135.04021195307 -0.078441596247 -1135.05157126624 -0.011359313173 -1135.05251312363 -0.000941857392 -1135.05264822127 -0.000135097635 -1135.05267737301 -0.000029151747 -1135.05268076036 -0.000003387344 -1135.05267828529 0.000002475069 -1135.05268196884 -0.000003683556 -1135.05268088181 0.000001087038 -1135.05268217874 -0.000001296937 -1135.05268219615 -0.000000017401 -1135.05268219710 -0.000000000955 -1135.05268219714 -0.000000000040 -1135.05268219720 -0.000000000058 -1135.05268219725 -0.000000000048 -1135.05268220 19 1.131301922630e+03 -6.018636700256e+03 2.074087065645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24485495e+00 1.50839847e+00 -1.03379925e+00 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.032173513 -0.055539694 -0.023674339 -0.024940675 0.069482816 -0.018902413 0.013362708 -0.010942699 0.064138438 -0.011016999 -0.086485951 -0.013601153 -0.031956666 0.011585730 -0.048588686 0.005791760 0.000117210 0.006989635 0.018933075 -0.005463798 0.031399442 0.008761877 -0.014339247 -0.003373794 -0.012090791 -0.013033918 -0.000606160 0.016083633 0.006201842 -0.001124296 -0.010875530 0.008638737 0.002643654 0.008411585 0.081209799 0.012914595 -0.011812290 -0.001693288 -0.000150454 -0.003409855 0.009926487 0.001096175 0.006256965 0.008598099 0.000781407 -0.019918891 -0.008465662 0.000838370 0.010516810 -0.008597360 -0.002577494 0.002457428 0.012079316 0.002303763 0.003366311 0.015352707 0.002107185 0.009054876 -0.013412245 -0.003028454 0.006557580 0.005304745 -0.009591925 0.031615545 -0.006735921 -0.010755760 -0.001699694 -0.003309780 0.000443456 0.001083379 0.003907363 0.000394192 -0.000601799 0.005459492 0.000926717 -0.000041353 -0.002974906 -0.000470311 -0.002476185 -0.000436486 0.000922243 0.003022700 0.001561113 -0.000033948 0.003981674 -0.000309186 -0.000404339 0.007898362 0.009823263 0.003268239 0.005857971 -0.017508578 0.005716012 0.086485951 0.020551468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1135.09450311874 -1135.09456175900 -0.000058640267 -1135.09455958350 0.000002175507 -1135.09456155114 -0.000001967642 -1135.09462952206 -0.000067970921 -1135.09463228106 -0.000002759004 -1135.09462895407 0.000003326992 -1135.09463293617 -0.000003982100 -1135.09463306383 -0.000000127653 -1135.09463306421 -0.000000000383 -1135.09463306453 -0.000000000319 -1135.09463306453 -0.000000000008 -1135.09463306458 -0.000000000047 -1135.09463306 13 1.129976912839e+03 -5.983679446142e+03 2.057396814806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.318931 -24.318155 -24.314476 -18.839843 -18.772773 -14.103727 -14.032388 -10.170905 -10.031652 -10.003022 -9.973960 -9.940943 -9.940702 -9.937986 -9.935397 -9.934409 -9.933745 -9.933489 -9.931171 -9.931043 -9.928648 -9.928302 -1.204747 -1.128519 -1.123950 -1.024939 -0.963285 -0.911912 -0.832726 -0.814634 -0.788570 -0.747387 -0.718559 -0.703036 -0.699777 -0.666822 -0.625471 -0.608338 -0.588526 -0.559338 -0.553533 -0.544241 -0.534790 -0.530275 -0.520637 -0.507757 -0.491522 -0.476807 -0.453285 -0.434499 -0.425824 -0.420785 -0.412049 -0.411214 -0.402627 -0.401533 -0.400552 -0.398436 -0.380914 -0.379930 -0.373211 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0.17684 1.17432 0.81391 0.74540 0.60640 0.92789 0.92574 0.77441 0.12710 0.23784 0.23408 1.17436 0.81402 0.74981 0.55839 0.91763 0.92405 0.77754 0.09540 0.14861 0.22155 1.17436 0.81403 0.74999 0.55999 0.91152 0.92768 0.77991 0.04575 0.20142 0.23574 1.17438 0.81406 0.76137 0.38834 0.83609 0.92674 0.81540 -0.05128 -0.09162 0.20287 1.17439 0.81398 0.75487 0.58133 0.91705 0.93847 0.75198 0.06365 0.20768 0.21206 1.17441 0.81402 0.75500 0.56384 0.92227 0.90929 0.77062 0.07015 0.16698 0.21912 1.17445 0.81411 0.75976 0.52647 0.92913 0.90777 0.75271 0.08572 0.05340 0.21238 1.17441 0.81415 0.75573 0.52999 0.93718 0.89441 0.77046 0.13149 0.00289 0.22156 1.17435 0.81433 0.78009 0.28695 0.89223 0.83964 0.83786 -0.01009 0.16007 0.07459 1.17489 0.81375 0.81905 0.34344 0.87633 0.69574 0.70729 0.10679 0.06680 0.09144 0.51018 0.17540 0.51479 0.23406 0.51526 0.23633 0.51220 0.20669 0.51145 0.22508 0.51498 0.25171 0.51465 0.24693 0.48793 0.15358 0.47667 0.13854 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 25 26 27 28 29 30 31 F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.144263 -0.179729 -0.125701 -0.149642 -0.369276 -0.051203 -0.340553 0.281156 0.288359 0.209514 0.225688 -0.317852 -0.567100 -0.381348 -0.400395 0.223647 -0.415464 -0.365690 -0.215904 -0.232268 0.149975 0.304493 0.314423 0.251150 0.248408 0.281109 0.263475 0.233310 0.238411 0.358485 0.384786 0.00000 1.46564403e+00 1.51806776e+00 -7.92823525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7253 3.8585 -2.0152 5.7295 -114.5493 -126.7429 -123.4073 5.5495 12.5454 -0.1491 7.0172 -5.1764 -1.8408 5.5495 12.5454 -0.1491 195.1566 15.7599 7.8859 16.9260 5.4927 -50.0062 -37.7073 -10.2686 32.9425 13.4026 -9286.5953 -1121.4021 -570.4515 14.2012 178.8059 24.5622 -199.0797 92.7307 -214.9955 -1825.1505 -1731.1358 -303.1310 -21.5863 4.5352 -9.9828 0 -1135.0946331 6.814E-9 8.958E-5 5.217122,-3.8485107,-1.3686113,4.1259157,9.3272117,-0.1108322 C01 [X(C15H9F3N2O2)] 1.465644 1.5180678 -0.7928235 @ 0.000181676 0.000217489 -0.000153330 -0.000005014 -0.000018668 -0.000029837 0.000077731 -0.000063749 -0.000164800 0.000021772 0.000101672 0.000036808 0.000108497 0.000314315 0.000192502 -0.000123657 -0.000077437 -0.000054812 -0.000085878 -0.000201965 -0.000059021 0.000009888 0.000041872 0.000008506 0.000022211 0.000059975 0.000022273 0.000001888 -0.000040641 -0.000002550 -0.000003043 -0.000080207 -0.000022828 -0.000036599 -0.000123036 -0.000037081 -0.000033719 0.000007032 0.000043555 0.000013898 -0.000003568 -0.000009369 -0.000038965 0.000004489 0.000002811 0.000035881 0.000063925 -0.000000988 -0.000013064 0.000006240 0.000003477 -0.000011387 0.000009030 -0.000027706 0.000040713 -0.000019542 -0.000008062 0.000026174 0.000020687 0.000004581 0.000286438 -0.000144888 0.000009847 -0.000375712 -0.000036768 0.000236110 -0.000027309 0.000010428 -0.000047682 0.000009160 0.000011997 0.000003440 -0.000007346 0.000010582 0.000001396 -0.000008208 -0.000017251 0.000003046 -0.000003809 0.000007680 0.000001588 0.000012161 -0.000000059 -0.000003619 0.000012112 -0.000000588 0.000003808 -0.000088056 0.000012456 0.000041358 0.000001567 -0.000071503 0.000006577 297.1679095999998 AuxInfo=1/0/N:19,20,15,17,18,14,13,16,9,8,11,10,12,21,22,1,2,3,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,21.1/rA:31FFFO1ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s4s10s11;s10;s8;s9;s6s13;s11;s14s16;s15;s17s19;s6s7;s1s2s3s21;s13;s14;s15;s17;s18;s19;s20;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000267857 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H9F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1679095999998 0 1 AuxInfo=1/0/N:19,20,15,17,18,14,13,16,9,8,11,10,12,21,22,1,2,3,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,21.1/rA:31FFFO1ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s4s10s11;s10;s8;s9;s6s13;s11;s14s16;s15;s17s19;s6s7;s1s2s3s21;s13;s14;s15;s17;s18;s19;s20;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4994.inp" -scrdir="/scratch/" chk=000267857-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267857 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000341 0.000094 0.038670 0.009430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.872474e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.2111319515 238 564 238 78 78 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 31 31 31 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 0 0 0 0 0 0 0 297.1679095999998 AuxInfo=1/0/N:19,20,15,17,18,14,13,16,9,8,11,10,12,21,22,1,2,3,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,21.1/rA:31FFFO1ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s4s10s11;s10;s8;s9;s6s13;s11;s14s16;s15;s17s19;s6s7;s1s2s3s21;s13;s14;s15;s17;s18;s19;s20;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277519 0.000000 2.257554 2.262988 0.000000 7.305872 8.144327 8.035729 0.000000 3.005202 2.780305 4.233103 6.140670 0.000000 3.305666 3.514385 2.697226 5.593263 3.681903 0.000000 3.134693 2.768589 3.652241 5.548191 1.456426 2.423358 0.000000 7.267289 7.516954 6.913429 3.608483 6.551964 4.256742 5.293537 0.000000 8.630332 8.933954 8.386301 3.609622 7.744729 5.720258 6.575961 1.486137 0.000000 6.358801 6.845855 6.418963 2.483147 5.533824 3.751405 4.436472 1.427386 2.364480 0.000000 8.677937 9.186483 8.801919 2.485054 7.620650 6.130034 6.647440 2.366039 1.428994 2.391925 0.000000 7.352945 8.001521 7.721928 1.261491 6.295946 5.117159 5.433767 2.390024 2.387530 1.509548 1.503084 0.000000 4.964762 5.512115 5.111406 3.145930 4.327055 2.504689 3.209223 2.475536 3.703456 1.398041 3.763978 2.621891 0.000000 6.998886 7.015624 6.224558 4.875570 6.570229 3.744041 5.174535 1.406842 2.643764 2.447603 3.750139 3.720293 2.867668 0.000000 9.901142 10.093226 9.471990 4.881647 9.037050 6.858147 7.818774 2.637080 1.405759 3.745595 2.454847 3.719290 5.038815 3.360587 0.000000 4.545394 4.775205 4.103263 4.555955 4.333026 1.418949 2.976925 2.841056 4.302962 2.429126 4.765944 3.882089 1.431488 2.477804 5.454091 0.000000 9.965368 10.519969 10.183689 3.165368 8.804322 7.520126 7.921963 3.705996 2.473752 3.771330 1.402883 2.625975 5.114705 5.044344 2.869778 6.165525 0.000000 5.730467 5.689422 4.819919 5.240976 5.572515 2.429555 4.142336 2.430892 3.875062 2.793199 4.739958 4.285798 2.465272 1.415428 4.750406 1.423862 6.116072 0.000000 11.053809 11.328241 10.775554 5.249101 10.060420 8.128336 8.931875 3.872094 2.429025 4.738386 2.797369 4.283282 6.111882 4.755254 1.421136 6.712263 2.459121 6.123304 0.000000 11.088288 11.524169 11.097144 4.560572 9.964077 8.418465 8.982767 4.289324 2.826490 4.755546 2.421962 3.870503 6.149587 5.446297 2.473010 7.015900 1.418963 6.700666 1.416490 0.000000 2.443307 2.446894 2.440084 5.893649 2.468256 1.303656 1.396508 5.161068 6.571878 4.436462 6.806470 5.639748 3.086596 4.807731 7.779704 2.412730 8.157588 3.557869 8.990590 9.160536 0.000000 1.412751 1.429533 1.392289 7.244126 2.854120 2.425865 2.468953 6.604286 8.036656 5.896200 8.277699 7.076774 4.520884 6.140292 9.226142 3.782383 9.626400 4.796889 10.460066 10.642603 1.533917 0.000000 4.460076 5.290753 5.087620 2.961630 3.758060 2.791570 2.946981 3.462331 4.525326 2.165357 4.284031 2.899683 1.096758 3.963064 5.910606 2.213821 5.522606 3.470285 6.860521 6.705637 2.986666 4.297368 0.000000 7.901434 7.782796 6.904868 5.790756 7.535493 4.604901 6.111449 2.187601 2.978618 3.452655 4.302291 4.577036 3.962512 1.095034 3.222887 3.462265 5.451393 2.175928 4.638867 5.578397 5.703762 6.961399 5.057771 0.000000 10.112040 10.160109 9.437827 5.792709 9.375964 6.928138 8.070529 2.967627 2.186914 4.292698 3.458628 4.573873 5.442332 3.217813 1.095322 5.580104 3.964986 4.627842 2.186320 3.460999 7.928112 9.323448 6.416730 2.729182 0.000000 10.186904 10.862768 10.631879 2.996721 8.942136 8.016909 8.212328 4.534829 3.463517 4.302224 2.171704 2.914327 5.533090 5.921709 3.964594 6.731014 1.094929 6.872990 3.459670 2.198691 8.538111 9.977320 5.739779 6.429418 5.059851 0.000000 5.803821 5.536270 4.483621 6.325668 5.936655 2.603348 4.501779 3.430257 4.809022 3.886789 5.779344 5.379224 3.442929 2.187287 5.516400 2.161999 7.135610 1.094291 6.925588 7.626254 3.734553 4.726415 4.360398 2.516018 5.210016 7.929999 0.000000 12.039343 12.246228 11.648494 6.338563 11.066693 9.034431 9.904079 4.795719 3.421812 5.772080 3.893045 5.377752 7.125229 5.506617 2.178989 7.627125 3.446567 6.911129 1.095730 2.174581 9.936555 11.394940 7.914085 5.203056 2.507735 4.361176 7.620932 0.000000 12.092083 12.561318 12.165928 5.315435 10.909292 9.488260 9.982134 5.382942 3.921331 5.794498 3.419364 4.792606 7.179550 6.535790 3.458422 8.091662 2.183773 7.795632 2.177230 1.094988 10.203566 11.686035 7.673936 6.630358 4.355115 2.538948 8.717909 2.495435 0.000000 4.009619 3.782046 4.505202 4.717161 2.051553 2.704609 1.024662 4.591721 5.772455 3.689534 5.772026 4.584857 2.635316 4.665998 7.026473 2.733225 7.009511 3.862404 8.076335 8.075257 2.094355 3.411862 2.435027 5.635688 7.351650 7.289920 4.425889 9.059770 9.055477 0.000000 3.310196 2.406667 4.295011 7.039299 0.997328 4.154946 1.959233 7.203350 8.426779 6.297965 8.393464 7.129882 5.103967 7.092004 9.666533 4.920292 9.589691 6.037266 10.727716 10.699531 2.891325 2.978868 4.652387 7.988740 9.933948 9.767637 6.263089 11.702500 11.654223 2.657436 0.000000 C15H9F3N2O2 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 0 0 0 0 0 0 0 297.1679095999998 AuxInfo=1/0/N:19,20,15,17,18,14,13,16,9,8,11,10,12,21,22,1,2,3,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,21.1/rA:31FFFO1ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5;;s8;s8;s9;s4s10s11;s10;s8;s9;s6s13;s11;s14s16;s15;s17s19;s6s7;s1s2s3s21;s13;s14;s15;s17;s18;s19;s20;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7944694 0.1134290 0.1043350 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= 11325 NPrTT= 59829 LenC2= 9240 LenP2D= 29973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1134.75912678027 -1134.16394244317 0.595184337105 -1134.54265733261 -0.378714889439 -1132.86485030673 1.677807025878 -1135.02877939560 -2.163929088870 -1135.04502133749 -0.016241941893 -1135.09076941938 -0.045748081889 -1135.09374227300 -0.002972853621 -1135.09455512278 -0.000812849783 -1135.09458952724 -0.000034404462 -1135.09460206931 -0.000012542060 -1135.09460147086 0.000000598445 -1135.09464057486 -0.000039104002 -1135.09464402094 -0.000003446081 -1135.09464277332 0.000001247625 -1135.09464418269 -0.000001409373 -1135.09464421347 -0.000000030780 -1135.09464421446 -0.000000000985 -1135.09464421460 -0.000000000148 -1135.09464421461 -0.000000000004 -1135.09464421463 -0.000000000022 -1135.09464421 21 1.129976910233e+03 -5.983679326783e+03 2.057396640384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 1.17D+03 2.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 1.95D+02 2.86D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.14D+00 8.57D-02. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 8.22D-04 2.85D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 2.62D-07 3.37D-05. 26 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 2.93D-11 6.91D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 5.71D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 488 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.848 -10.184 190.757 -2.858 -8.575 92.097 670.046 -38.519 477.643 1.003 -26.941 166.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3078.100S Fri Mar 2 03:10:32 2018 -24.31892 -24.31815 -24.31449 -18.83983 -18.77278 -14.10374 -14.03239 -10.17090 -10.03166 -10.00302 -9.97396 -9.94094 -9.94070 -9.93799 -9.93540 -9.93441 -9.93374 -9.93350 -9.93118 -9.93105 -9.92865 -9.92831 -1.20475 -1.12852 -1.12395 -1.02494 -0.96329 -0.91191 -0.83273 -0.81464 -0.78857 -0.74739 -0.71856 -0.70304 -0.69978 -0.66682 -0.62547 -0.60834 -0.58853 -0.55934 -0.55354 -0.54424 -0.53479 -0.53028 -0.52064 -0.50776 -0.49152 -0.47681 -0.45329 -0.43450 -0.42583 -0.42078 -0.41205 -0.41121 -0.40262 -0.40154 -0.40055 -0.39844 -0.38092 -0.37993 -0.37321 -0.36811 -0.36503 -0.35819 -0.35545 -0.34247 -0.33913 -0.33857 -0.32879 -0.32060 -0.29895 -0.29404 -0.25722 -0.25311 -0.25010 -0.23803 -0.21817 -0.20803 -0.13168 -0.10431 -0.07190 -0.05455 -0.03018 -0.01968 -0.00098 0.00878 0.03304 0.04904 0.06942 0.07358 0.07968 0.08448 0.09429 0.10558 0.11000 0.11193 0.11909 0.12285 0.14712 0.14956 0.15577 0.16585 0.17523 0.18178 0.19858 0.19981 0.21399 0.22568 0.23154 0.23991 0.24999 0.25688 0.25777 0.26441 0.27484 0.27919 0.28172 0.29027 0.29799 0.29976 0.30845 0.31443 0.32681 0.32841 0.33244 0.34092 0.34543 0.34950 0.35449 0.36019 0.36313 0.36571 0.37294 0.37495 0.38554 0.38966 0.39250 0.40604 0.40906 0.41189 0.42138 0.43166 0.44105 0.45425 0.45523 0.46301 0.47937 0.48328 0.49938 0.50712 0.51753 0.52056 0.52396 0.54577 0.57007 0.57365 0.58423 0.59298 0.59697 0.60612 0.62104 0.62900 0.63693 0.65796 0.67735 0.68480 0.69327 0.69965 0.73717 0.75660 0.76738 0.77060 0.77993 0.79639 0.80512 0.81313 0.82507 0.83231 0.83956 0.87296 0.88612 0.89743 0.91376 0.92314 0.94990 0.95501 0.96310 0.97069 0.98209 0.98779 1.00182 1.03073 1.05165 1.05865 1.07136 1.09339 1.11856 1.13675 1.14576 1.15279 1.16232 1.18978 1.19905 1.20406 1.23987 1.26540 1.33908 1.38994 1.40620 1.44722 1.46533 1.53987 1.69743 1.80295 1.86745 2.17272 22.21445 22.29530 22.42573 22.45258 22.48621 22.55538 22.57081 22.58917 22.61132 22.65523 22.68719 22.70847 22.71766 22.76725 22.79134 31.40790 31.53275 41.40679 41.54064 52.89615 52.92442 53.04061 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 25 26 27 28 29 30 31 F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.144318 -0.179781 -0.125716 -0.149649 -0.369284 -0.051209 -0.340530 0.281073 0.288342 0.209596 0.225667 -0.317838 -0.567066 -0.381382 -0.400399 0.223601 -0.415389 -0.365732 -0.215859 -0.232316 0.149891 0.304740 0.314454 0.251141 0.248405 0.281077 0.263497 0.233282 0.238442 0.358493 0.384766 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 17 18 19 20 21 22 F F F O O N N C C C C C C C C C C C C C C C -0.144318 -0.179781 -0.125716 -0.149649 0.015482 -0.051209 0.017964 0.281073 0.288342 0.209596 0.225667 -0.317838 -0.252612 -0.130241 -0.151994 0.223601 -0.134312 -0.102235 0.017422 0.006126 0.149891 0.304740 0.00000 1.47470760e+00 -8.97823169e-01 1.44883369e+00 3.64847889e+02 -1.01843440e+01 1.90757334e+02 -2.85783345e+00 -8.57497185e+00 9.20970351e+01 -3.0320 -0.0003 -0.0001 0.0007 3.3995 6.6249 24.6632 34.6811 41.8253 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6512 34.6793 41.8209 65.9537 92.7657 129.9918 131.6780 151.0208 158.7461 174.5554 195.4564 223.7920 251.8358 271.4261 288.3607 323.6965 349.0404 395.1406 403.2177 404.0834 436.6286 439.4673 458.2987 491.6593 508.4414 519.3414 552.6901 575.9151 586.6128 618.6967 636.4637 643.0848 667.9514 690.4799 715.7586 726.3864 739.0008 754.9666 785.1340 832.8334 836.7523 858.2022 900.7061 933.5563 954.6315 968.8564 970.4559 972.7962 989.1659 996.1119 998.5998 1027.3651 1053.0642 1072.6252 1095.9218 1112.6782 1140.3002 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