Gaussian 09 GINC-KIMIK2034 CBGUSER 000170073 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 371.07494159999976 0 1 AuxInfo=1/0/N:16,20,15,17,18,19,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22)/rA:28FFFFFFFFFFFFFOCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;s14;s15;s1s2s16;s3s4s17;s5s6s18;s14s15;s7s8s19;s9s10s21;s11s12s13s22;s15;s16;s16;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16498.inp" -scrdir="/scratch/" chk=000170073.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170073 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 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 17 17 18 18 19 19 21 21 22 22 23 23 23 15 20 16 20 24 17 25 26 18 19 21 27 28 22 23 1.3564 1.3632 1.3609 1.3654 1.3643 1.3632 1.3623 1.3658 1.3561 1.3647 1.3498 1.348 1.3524 1.4254 1.4334 1.5004 1.4913 1.0808 1.5244 1.0966 1.0943 1.522 1.5228 1.522 1.0823 1.0821 1.5212 1.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 16 20 15 15 15 17 17 25 1 1 1 2 2 16 3 3 3 4 4 17 5 5 5 6 6 18 14 14 15 15 27 7 7 7 8 8 19 9 9 9 10 10 21 11 11 11 12 12 13 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 24 20 24 24 17 25 26 25 26 26 2 16 18 16 18 18 4 17 19 17 19 19 6 18 21 18 21 21 27 28 27 28 28 8 19 22 19 22 22 10 21 23 21 23 23 12 13 22 13 22 22 113.9233 118.4651 120.5677 114.2719 119.2698 111.9875 110.2458 106.7578 109.5958 110.3298 107.8078 106.0802 109.4601 109.8189 108.6654 107.429 114.9897 105.5368 108.0136 108.9659 107.8098 107.3533 118.4349 105.0882 108.4062 107.5039 107.7246 108.5518 118.7539 117.4481 117.4862 118.1734 119.1499 114.7727 105.4201 108.6419 107.8535 107.302 107.8182 119.0109 105.8942 110.0765 108.8837 107.3801 107.5511 116.5029 108.0055 107.6074 111.3485 107.2639 112.1481 110.2683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 20 20 20 24 24 24 16 16 24 24 15 15 15 25 25 25 26 26 26 1 1 1 2 2 2 16 16 16 3 3 3 4 4 4 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 19 9 9 9 10 10 10 21 21 21 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 25 26 17 25 26 17 25 26 27 28 27 28 1 2 18 1 2 18 1 2 18 3 4 19 3 4 19 3 4 19 5 6 21 5 6 21 5 6 21 7 8 22 7 8 22 7 8 22 9 10 23 9 10 23 9 10 23 11 12 13 11 12 13 11 12 13 149.9959 27.6903 -89.1486 83.3085 -38.997 -155.8359 -69.4682 168.2263 51.3873 -152.3834 -4.9262 -0.942 146.5152 55.8484 -59.5832 -179.9978 178.5238 63.0923 -57.3224 -62.9153 -178.3469 61.2385 -60.4197 -174.017 63.9634 54.5242 -59.0731 178.9073 175.6159 62.0186 -60.0009 -173.1145 -59.8877 63.9176 -59.278 53.9488 177.7541 62.9718 176.1987 -59.996 -59.5656 53.9503 176.5815 -172.7533 -59.2374 63.3938 63.8492 177.3651 -60.0036 -59.675 55.1548 175.763 -173.0625 -58.2327 62.3755 64.5626 179.3924 -59.9994 54.2147 175.3737 -65.1622 -60.1006 61.0584 -179.4775 179.3823 -59.4586 60.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 11026 NPrTT= 59151 LenC2= 9337 LenP2D= 30162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.75D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00461 0.00476 0.00521 0.00615 0.00805 0.01779 0.02298 0.03185 0.03832 0.04204 0.04331 0.04484 0.04764 0.05028 0.05364 0.05454 0.06899 0.06974 0.07179 0.07634 0.08265 0.08523 0.09083 0.09333 0.12200 0.13554 0.14217 0.14680 0.14882 0.15069 0.15353 0.15596 0.15887 0.16017 0.19492 0.19894 0.20184 0.20296 0.20621 0.21366 0.21841 0.22747 0.24614 0.24961 0.25064 0.25540 0.26981 0.29046 0.29277 0.29957 0.30033 0.30184 0.30458 0.31238 0.32110 0.33420 0.34081 0.34371 0.35374 0.35651 0.35740 0.35890 0.36449 0.42744 0.45569 0.50350 0.51489 0.52053 0.52063 0.52255 0.52419 0.52782 0.53211 0.53706 0.54799 0.55014 0.55302 RFO step: Lambda=-2.10116374D-07. 1 2 3 0.00160009 0.00000211 0.00000000 0.00000162 0.00000007 0.00000007 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 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 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 2.70775 2.70699 2.66977 2.69037 2.68806 2.67372 2.67912 2.67446 2.66323 2.67467 2.64213 2.64164 2.64142 2.84531 2.85968 2.87995 2.82683 2.07270 2.87678 2.08637 2.08549 2.97098 2.98146 2.98149 2.07050 2.07229 2.98502 2.97776 1.98672 1.98805 2.11427 2.02169 2.07124 1.95026 1.91204 1.90864 1.90371 1.91024 1.87752 1.84164 1.93674 1.87652 1.92342 1.82408 2.04765 1.87538 1.90756 1.87944 1.86120 1.82962 2.09873 1.87271 1.86655 1.84089 1.87190 1.86571 2.13278 2.00591 2.00368 2.08352 2.07979 2.02531 1.87077 1.87557 1.86321 1.84979 1.86728 2.12445 1.88267 1.90825 1.88427 1.84192 1.86287 2.07537 1.89200 1.88681 1.89817 1.89900 1.94466 1.94168 2.79886 0.68710 -1.36663 1.59752 -0.51425 -2.56797 -1.12961 3.04180 0.98808 -2.70319 -0.03265 0.01254 2.68307 1.07693 -0.95651 -3.04014 -3.08965 1.16009 -0.92354 -1.03983 -3.07328 1.12628 -0.95520 -2.97743 1.23031 0.99621 -1.02602 -3.10146 3.13182 1.10958 -0.96586 -3.00420 -0.99984 1.15959 -1.01091 0.99345 -3.13031 1.08034 3.08470 -1.03906 -1.03966 0.95616 3.09071 -3.02914 -1.03331 1.10123 1.09178 3.08761 -1.06104 -1.01116 1.00973 3.09826 -3.00950 -0.98862 1.09991 1.14740 -3.11489 -1.02636 1.16231 -3.03639 -0.91395 -0.85774 1.22674 -2.93401 -2.93550 -0.85102 1.27142 0.00000 0.00006 0.00006 0.00001 -0.00005 0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00012 0.00000 0.00000 -0.00007 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00006 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00006 -0.00007 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00004 -0.00003 0.00004 0.00004 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00006 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00005 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00007 0.00006 -0.00001 0.00001 0.00002 0.00008 0.00008 -0.00005 0.00005 -0.00006 0.00000 0.00006 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00008 0.00004 0.00003 0.00001 0.00009 0.00001 -0.00004 -0.00008 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00009 0.00008 -0.00021 0.00001 -0.00004 -0.00003 0.00003 0.00007 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00006 -0.00006 0.00099 0.00099 0.00096 0.00103 0.00102 0.00100 0.00100 0.00100 0.00098 -0.00002 -0.00007 -0.00001 -0.00007 0.00076 0.00076 0.00077 0.00076 0.00076 0.00078 0.00077 0.00077 0.00078 0.00042 0.00037 0.00043 0.00040 0.00034 0.00041 0.00039 0.00034 0.00041 -0.00004 0.00000 -0.00011 -0.00005 -0.00001 -0.00012 -0.00006 -0.00003 -0.00014 -0.00076 -0.00071 -0.00067 -0.00081 -0.00076 -0.00072 -0.00071 -0.00067 -0.00062 0.00025 0.00026 0.00036 0.00022 0.00023 0.00033 0.00017 0.00018 0.00028 0.00092 0.00093 0.00098 0.00089 0.00089 0.00094 0.00081 0.00082 0.00086 0.00002 0.00019 0.00020 0.00005 -0.00013 0.00017 0.00017 -0.00006 0.00005 -0.00001 0.00000 0.00017 0.00000 -0.00009 0.00011 0.00004 -0.00009 0.00000 -0.00011 -0.00005 -0.00005 0.00012 -0.00002 -0.00032 0.00000 0.00000 -0.00016 -0.00005 0.00005 0.00007 0.00003 -0.00012 0.00003 -0.00012 0.00005 -0.00002 -0.00016 0.00018 0.00007 -0.00019 0.00006 0.00015 -0.00010 -0.00007 0.00010 -0.00008 -0.00009 -0.00018 0.00000 0.00014 0.00019 -0.00011 0.00017 0.00010 -0.00008 -0.00011 0.00002 0.00006 0.00000 0.00013 0.00005 -0.00014 -0.00015 -0.00030 -0.00003 0.00012 0.00028 0.00004 -0.00010 -0.00003 -0.00004 0.00008 0.00007 0.00002 -0.00014 -0.00015 0.00013 -0.00012 0.00002 0.00025 0.00184 0.00208 0.00197 0.00171 0.00195 0.00185 0.00187 0.00211 0.00200 0.00009 0.00013 -0.00010 -0.00007 0.00011 0.00036 0.00046 -0.00001 0.00024 0.00034 0.00009 0.00034 0.00044 -0.00038 -0.00024 -0.00055 -0.00055 -0.00041 -0.00073 -0.00067 -0.00053 -0.00085 0.00047 0.00039 0.00016 0.00037 0.00028 0.00006 0.00061 0.00052 0.00029 0.00063 0.00038 0.00092 0.00076 0.00052 0.00105 0.00097 0.00073 0.00126 0.00021 0.00012 0.00029 0.00026 0.00017 0.00034 -0.00020 -0.00029 -0.00013 -0.00028 -0.00035 -0.00032 -0.00018 -0.00025 -0.00022 -0.00034 -0.00042 -0.00039 0.00002 0.00018 0.00020 0.00006 -0.00016 0.00022 0.00022 -0.00007 0.00010 -0.00001 0.00001 0.00020 0.00003 -0.00013 0.00008 0.00004 -0.00011 0.00002 -0.00011 -0.00004 -0.00003 0.00019 0.00005 -0.00033 0.00001 0.00002 -0.00007 0.00003 0.00000 0.00012 -0.00003 -0.00012 0.00010 -0.00014 0.00007 -0.00001 -0.00015 0.00016 0.00008 -0.00020 0.00008 0.00015 -0.00009 -0.00008 0.00010 -0.00005 -0.00007 -0.00020 0.00001 0.00006 0.00023 -0.00009 0.00018 0.00019 -0.00007 -0.00016 -0.00006 0.00008 0.00003 0.00012 0.00005 -0.00016 -0.00016 -0.00025 0.00000 0.00022 0.00036 -0.00017 -0.00008 -0.00008 -0.00007 0.00011 0.00014 -0.00001 -0.00017 -0.00018 0.00015 -0.00009 0.00008 0.00019 0.00283 0.00306 0.00293 0.00274 0.00298 0.00284 0.00287 0.00311 0.00298 0.00008 0.00006 -0.00011 -0.00013 0.00087 0.00112 0.00123 0.00076 0.00101 0.00112 0.00086 0.00111 0.00122 0.00004 0.00013 -0.00012 -0.00016 -0.00007 -0.00032 -0.00028 -0.00019 -0.00044 0.00043 0.00039 0.00005 0.00032 0.00028 -0.00007 0.00054 0.00050 0.00015 -0.00013 -0.00033 0.00025 -0.00004 -0.00024 0.00033 0.00026 0.00006 0.00063 0.00047 0.00039 0.00065 0.00048 0.00041 0.00067 -0.00003 -0.00010 0.00016 0.00065 0.00058 0.00065 0.00071 0.00064 0.00071 0.00046 0.00039 0.00047 2.70777 2.70717 2.66998 2.69043 2.68790 2.67394 2.67934 2.67440 2.66333 2.67466 2.64213 2.64184 2.64145 2.84518 2.85976 2.88000 2.82672 2.07272 2.87667 2.08633 2.08546 2.97117 2.98151 2.98116 2.07051 2.07231 2.98495 2.97780 1.98672 1.98817 2.11424 2.02156 2.07133 1.95011 1.91210 1.90863 1.90356 1.91041 1.87760 1.84144 1.93682 1.87667 1.92333 1.82400 2.04774 1.87533 1.90749 1.87924 1.86121 1.82968 2.09896 1.87262 1.86673 1.84108 1.87183 1.86555 2.13272 2.00599 2.00371 2.08364 2.07984 2.02515 1.87061 1.87531 1.86321 1.85000 1.86764 2.12427 1.88259 1.90817 1.88420 1.84203 1.86301 2.07536 1.89183 1.88663 1.89832 1.89891 1.94474 1.94187 2.80169 0.69016 -1.36370 1.60026 -0.51127 -2.56513 -1.12674 3.04491 0.99106 -2.70311 -0.03260 0.01243 2.68294 1.07780 -0.95540 -3.03892 -3.08890 1.16110 -0.92242 -1.03897 -3.07216 1.12750 -0.95516 -2.97730 1.23019 0.99605 -1.02609 -3.10178 3.13154 1.10939 -0.96630 -3.00376 -0.99945 1.15963 -1.01059 0.99372 -3.13038 1.08088 3.08519 -1.03891 -1.03979 0.95584 3.09096 -3.02918 -1.03356 1.10156 1.09204 3.08767 -1.06040 -1.01069 1.01012 3.09891 -3.00902 -0.98821 1.10058 1.14738 -3.11500 -1.02621 1.16296 -3.03581 -0.91330 -0.85703 1.22738 -2.93329 -2.93503 -0.85062 1.27189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000026 0.008086 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.072592e-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 15 16 16 16 17 18 19 20 20 21 22 17 17 18 18 19 19 21 21 22 22 23 23 23 15 20 16 20 24 17 25 26 18 19 21 27 28 22 23 1.4329 1.4325 1.4128 1.4237 1.4225 1.4149 1.4177 1.4153 1.4093 1.4154 1.3982 1.3979 1.3978 1.5057 1.5133 1.524 1.4959 1.0968 1.5223 1.1041 1.1036 1.5722 1.5777 1.5777 1.0957 1.0966 1.5796 1.5758 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 14 14 16 16 20 15 15 15 17 17 25 1 1 1 2 2 16 3 3 3 4 4 17 5 5 5 6 6 18 14 14 15 15 27 7 7 7 8 8 19 9 9 9 10 10 21 11 11 11 12 12 13 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 24 20 24 24 17 25 26 25 26 26 2 16 18 16 18 18 4 17 19 17 19 19 6 18 21 18 21 21 27 28 27 28 28 8 19 22 19 22 22 10 21 23 21 23 23 12 13 22 13 22 22 113.8305 113.9068 121.1387 115.8341 118.6732 111.7415 109.5516 109.3569 109.0743 109.4488 107.5742 105.5182 110.9671 107.5167 110.2037 104.5119 117.3214 107.4515 109.2952 107.6839 106.6386 104.8294 120.2482 107.2983 106.9452 105.4754 107.2521 106.897 122.1994 114.9303 114.8024 119.377 119.163 116.0419 107.1875 107.462 106.7542 105.9849 106.9873 121.7218 107.8692 109.3346 107.9609 105.5343 106.7346 118.9099 108.4039 108.1062 108.7572 108.8047 111.4208 111.2502 -DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 14 14 14 20 20 20 24 24 24 16 16 24 24 15 15 15 25 25 25 26 26 26 1 1 1 2 2 2 16 16 16 3 3 3 4 4 4 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 19 9 9 9 10 10 10 21 21 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 17 25 26 17 25 26 17 25 26 27 28 27 28 1 2 18 1 2 18 1 2 18 3 4 19 3 4 19 3 4 19 5 6 21 5 6 21 5 6 21 7 8 22 7 8 22 7 8 22 9 10 23 9 10 23 9 10 23 11 12 13 11 12 13 11 12 160.3631 39.3677 -78.302 91.5311 -29.4643 -147.134 -64.7221 174.2825 56.6128 -154.8812 -1.8709 0.7184 153.7288 61.7037 -54.8041 -174.1874 -177.024 66.4682 -52.9151 -59.5779 -176.0858 64.5309 -54.7289 -170.5943 70.4916 57.0788 -58.7866 -177.7007 179.4399 63.5745 -55.3396 -172.1278 -57.2865 66.4394 -57.921 56.9203 -179.3538 61.899 176.7403 -59.5339 -59.5681 54.7842 177.0845 -173.5567 -59.2044 63.0959 62.5546 176.9069 -60.7929 -57.935 57.8533 177.5172 -172.4319 -56.6436 63.0203 65.7414 -178.4703 -58.8064 66.5956 -173.9724 -52.3656 -49.1451 70.2869 -168.1062 -168.1916 -48.7596 -DE/DX = 0.0|-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 = 0.0001|-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 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 0 371.07494159999976 AuxInfo=1/0/N:16,20,15,17,18,19,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22)/rA:28FFFFFFFFFFFFFOCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;s14;s15;s1s2s16;s3s4s17;s5s6s18;s14s15;s7s8s19;s9s10s21;s11s12s13s22;s15;s16;s16;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.173135 0.000000 2.728797 2.634588 0.000000 3.517941 2.675192 2.170725 0.000000 3.618171 4.213958 3.518579 2.687708 0.000000 4.260348 4.653087 2.707495 2.625244 2.165097 0.000000 2.416839 4.280858 3.630889 4.234556 2.695157 3.516187 0.000000 4.295058 5.742303 4.243200 4.648357 2.620118 2.687972 2.170403 0.000000 2.710370 4.102826 2.456255 4.326683 4.272156 3.647096 2.723391 3.519014 0.000000 4.091577 5.909681 4.306563 5.754800 4.647881 4.223179 2.636989 2.666658 2.171391 0.000000 5.359838 6.450850 4.085342 5.869048 5.713061 4.209584 4.693173 4.172004 2.699868 2.731073 0.000000 5.637468 6.814447 4.472800 5.569455 4.632459 3.196163 4.189319 2.714976 3.525627 2.752652 2.182585 0.000000 4.706054 5.290320 2.693818 4.005895 4.176803 2.279461 4.207027 3.499652 2.779622 3.508577 2.180641 2.174420 0.000000 4.241258 3.906996 6.017885 5.070680 5.063511 6.786763 5.373252 6.995156 6.882282 7.875035 9.392698 9.124582 8.236355 0.000000 2.831101 2.854265 4.839994 4.296645 4.293966 5.836786 4.166671 5.955880 5.500066 6.559158 8.064682 7.942945 7.052643 1.425386 0.000000 2.353991 2.347795 3.720484 2.930658 2.891625 4.389352 3.352924 4.817766 4.684843 5.761488 7.044707 6.737619 5.791673 2.453070 1.500430 0.000000 1.356418 1.363204 2.334514 2.335012 3.010907 3.746273 2.996956 4.472215 3.423408 4.906604 5.819586 5.865184 4.651935 3.728738 2.507525 1.524372 0.000000 2.357212 2.327636 1.360949 1.365419 2.343493 2.332598 3.027434 3.747005 3.047688 4.493792 4.906740 4.755343 3.359748 4.967753 3.889193 2.569176 1.522047 0.000000 3.041273 3.744150 2.349066 2.328844 1.364259 1.363175 2.344725 2.327725 3.059785 3.747943 4.461662 3.701915 2.924480 5.615363 4.584093 3.195391 2.615853 1.522773 0.000000 3.833831 3.063081 5.526310 4.859401 5.475372 6.848975 5.555632 7.319691 6.501913 7.820542 9.080529 9.134283 7.996250 1.433448 1.491308 2.598303 3.351163 4.727574 5.704045 0.000000 3.020728 4.482072 3.033464 3.747179 2.329521 2.344116 1.362276 1.365800 2.359943 2.327338 3.746074 2.991982 2.964935 6.193854 5.016994 3.893841 3.265587 2.620127 1.521983 6.303687 0.000000 3.407320 4.904225 3.017774 4.485574 3.747983 3.025652 2.332484 2.334726 1.356106 1.364657 2.362412 2.372124 2.349291 7.248819 5.943381 4.951075 3.946492 3.275636 2.622236 7.118711 1.521193 0.000000 4.664391 5.766078 3.379095 4.857018 4.421637 2.946921 3.717492 2.951340 2.332354 2.319594 1.349752 1.347977 1.352410 8.441223 7.180188 6.041079 4.957105 3.917350 3.224543 8.271642 2.576597 1.508785 0.000000 2.678999 3.375105 5.132528 4.971086 4.632435 6.160195 3.861148 5.848171 5.293640 6.158083 7.918681 7.871381 7.182433 2.160653 1.080810 2.180064 2.884321 4.295700 4.828210 2.228959 4.927415 5.750450 7.111843 0.000000 3.292316 2.636158 4.012681 2.619807 3.010576 4.465335 4.208182 5.339003 5.421424 6.566450 7.603021 7.183800 6.094438 2.534484 2.143063 1.096643 2.155841 2.803313 3.495078 2.759472 4.514268 5.629687 6.541947 3.068571 0.000000 2.654491 3.293880 4.085250 3.350040 2.306965 4.155276 2.757813 4.099198 4.674905 5.338218 6.901805 6.320615 5.715270 2.913059 2.096542 1.094262 2.163370 2.843200 2.906996 3.439334 3.402431 4.664120 5.805829 2.426671 1.770318 0.000000 4.308772 3.683738 6.210075 5.795499 6.412318 7.738788 6.153099 8.062588 6.967350 8.294068 9.615347 9.831299 8.711067 2.157861 2.217988 3.522893 4.095401 5.551978 6.555119 1.082295 7.005921 7.696469 8.908844 2.530810 3.818451 4.302386 0.000000 4.108229 2.745033 5.268773 4.418588 5.528226 6.690198 5.955535 7.557500 6.619550 8.129696 9.086213 9.182218 7.835929 2.158094 2.228652 2.804585 3.345196 4.542044 5.688366 1.082059 6.499224 7.274872 8.282208 3.123203 2.632661 3.801829 1.823086 0.000000 0.5413343 0.1735169 0.1710434 -24.35542 -24.35498 -24.35335 -24.35210 -24.34572 -24.34363 -24.32764 -24.32291 -18.79600 -10.20899 -10.16358 -10.16118 -10.15938 -10.14313 -10.12107 -9.97856 -9.96154 -9.94529 -1.28991 -1.27128 -1.25545 -1.24371 -1.23363 -1.21489 -1.19297 -1.18985 -1.18559 -1.17971 -1.17854 -1.17001 -1.15200 -1.03431 -0.84163 -0.80528 -0.77084 -0.73559 -0.70308 -0.67435 -0.63768 -0.61960 -0.61329 -0.60931 -0.60474 -0.60031 -0.59077 -0.58632 -0.57864 -0.57297 -0.56139 -0.55161 -0.54597 -0.54282 -0.53316 -0.50642 -0.48095 -0.47093 -0.47037 -0.45940 -0.45510 -0.44988 -0.44673 -0.44340 -0.43872 -0.43080 -0.42860 -0.42485 -0.42257 -0.41943 -0.41842 -0.41383 -0.41126 -0.40838 -0.40721 -0.40272 -0.40005 -0.39375 -0.38715 -0.38604 -0.38095 -0.37920 -0.37413 -0.36846 -0.36173 -0.35806 -0.33475 -0.28310 -0.24031 -0.07946 -0.07717 -0.04170 -0.02841 0.00946 0.01009 0.03839 0.04516 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13094 0.86128 1.02534 0.91283 1.39129 1.23409 1.31968 0.46189 0.36602 0.43013 1.13096 0.86127 1.02711 0.90888 1.35174 1.31225 1.27431 0.44316 0.42015 0.40263 1.13097 0.86123 1.02837 0.91526 1.33084 1.36811 1.23641 0.41937 0.46431 0.35972 1.13098 0.86123 1.02970 0.91010 1.38382 1.18327 1.36403 0.45698 0.35252 0.44016 1.13098 0.86123 1.02901 0.91405 1.33390 1.40729 1.19106 0.42548 0.46506 0.35446 1.13099 0.86121 1.03011 0.91640 1.28296 1.27491 1.37362 0.39106 0.38195 0.46092 1.13098 0.86122 1.02974 0.91483 1.27956 1.24124 1.41096 0.39550 0.37826 0.46681 1.13099 0.86121 1.03117 0.91125 1.34743 1.36825 1.21227 0.43323 0.45847 0.34716 1.13099 0.86121 1.03071 0.91417 1.35192 1.40705 1.17286 0.42650 0.46816 0.33309 1.13099 0.86122 1.03112 0.91099 1.38183 1.14122 1.40460 0.45228 0.31386 0.47955 1.13100 0.86121 1.03401 0.89814 1.29896 1.41675 1.21487 0.41245 0.48233 0.35289 1.13099 0.86121 1.03380 0.89599 1.30604 1.40681 1.22006 0.41484 0.47827 0.35660 1.13099 0.86121 1.03247 0.90230 1.39139 1.13193 1.41164 0.46635 0.30391 0.47991 1.13260 0.85903 0.97327 0.93686 1.03857 1.26834 1.06243 0.27280 0.40122 0.29680 1.17425 0.81409 0.76067 0.48717 0.79534 0.96019 0.86653 -0.03449 0.15032 0.06304 1.17415 0.81412 0.72970 0.64318 0.88896 0.94065 0.90393 0.12183 0.24985 0.13463 1.17451 0.81381 0.79089 0.37231 0.89452 0.74545 0.81259 0.04763 -0.00775 0.07806 1.17447 0.81373 0.79257 0.38136 0.88003 0.79469 0.79496 0.07408 0.07941 0.02087 1.17446 0.81379 0.79446 0.37296 0.81119 0.85667 0.80431 0.05983 0.02148 0.07420 1.17429 0.81425 0.76693 0.58396 0.89318 0.95411 0.79370 0.11676 0.16761 0.09571 1.17446 0.81379 0.79611 0.36419 0.81941 0.83212 0.82058 0.06232 0.07452 0.02452 1.17444 0.81379 0.79847 0.37084 0.89077 0.77924 0.81163 0.07973 0.05035 0.06815 1.17458 0.81395 0.82768 0.20051 0.84415 0.80929 0.74320 0.08674 0.08743 0.07389 0.52266 0.20810 0.50626 0.21345 0.51179 0.21662 0.51940 0.25281 0.51882 0.25302 -0.8544 0.4146 -0.4654 1.0575 -131.7789 -130.9188 -131.8163 1.7032 6.6851 -1.7311 -0.2743 0.5859 -0.3116 1.7032 6.6851 -1.7311 59.0079 1.0290 -3.1481 6.0754 -22.6627 -50.6992 7.5767 0.0314 -1.9943 9.9237 -5639.6528 -957.7867 -874.7066 140.6735 292.4983 -3.3428 1.1157 -6.1273 -0.0522 -1049.6755 -1040.7590 -304.4268 -52.6479 4.1415 -3.4044 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 0 371.07494159999976 AuxInfo=1/0/N:16,20,15,17,18,19,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22)/rA:28FFFFFFFFFFFFFOCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;s14;s15;s1s2s16;s3s4s17;s5s6s18;s14s15;s7s8s19;s9s10s21;s11s12s13s22;s15;s16;s16;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281104 0.000000 2.764633 2.727892 0.000000 3.635786 2.700572 2.286752 0.000000 3.838132 4.329182 3.627028 2.703788 0.000000 4.431768 4.769094 2.749465 2.695850 2.285199 0.000000 2.738684 4.582788 3.824708 4.375745 2.739974 3.623478 0.000000 4.643301 6.018484 4.421796 4.744782 2.662297 2.730583 2.280077 0.000000 2.873359 4.532068 2.804241 4.687928 4.447445 3.823381 2.778685 3.635810 0.000000 4.469795 6.389034 4.664618 6.047434 4.750910 4.352361 2.708657 2.699804 2.283332 0.000000 5.688759 7.045273 4.621680 6.433812 6.008323 4.530599 4.809738 4.245283 2.862048 2.676043 0.000000 5.891364 7.048668 4.586959 5.662482 4.709193 3.148968 4.339425 2.786501 3.649057 2.925741 2.267832 0.000000 4.868062 5.581780 2.884142 4.502449 4.701044 2.779409 4.482217 3.878943 2.774286 3.631769 2.263480 2.273234 0.000000 4.436467 4.126143 6.256076 5.254349 5.187084 7.029489 5.507111 7.193047 7.158730 8.128034 9.823150 9.366368 8.715825 0.000000 2.959100 2.877836 4.951735 4.366895 4.482656 6.054627 4.426112 6.278533 5.749859 6.911525 8.481008 8.226870 7.428519 1.505672 0.000000 2.435509 2.423992 3.835260 3.036853 3.005939 4.569912 3.449036 4.993688 4.874967 5.969451 7.410526 6.912786 6.189849 2.538478 1.524006 0.000000 1.432877 1.432479 2.436304 2.404246 3.115659 3.887783 3.202945 4.704414 3.722040 5.254701 6.286353 6.074967 4.984907 3.851597 2.521676 1.522329 0.000000 2.425066 2.377477 1.412783 1.423683 2.412634 2.411459 3.167747 3.891908 3.327902 4.771280 5.369615 4.870178 3.728904 5.140111 3.971974 2.643150 1.572175 0.000000 3.211055 3.871470 2.416469 2.380306 1.422461 1.414871 2.416942 2.392078 3.220732 3.885073 4.761493 3.744859 3.349369 5.794305 4.767124 3.314884 2.731294 1.577720 0.000000 4.094837 3.202424 5.724762 4.890549 5.559396 7.021101 5.859826 7.607228 6.938915 8.297738 9.666802 9.434659 8.428945 1.513278 1.495892 2.630219 3.453036 4.837371 5.862944 0.000000 3.296749 4.753245 3.204120 3.885259 2.389622 2.405981 1.417729 1.415266 2.440377 2.386623 3.876462 3.058622 3.262883 6.389253 5.282768 4.039395 3.477792 2.762479 1.577734 6.593934 0.000000 3.673714 5.287858 3.302356 4.765250 3.890483 3.153030 2.407537 2.409235 1.409320 1.415374 2.419662 2.458884 2.456302 7.516421 6.242789 5.153126 4.239779 3.520379 2.757748 7.524502 1.579606 0.000000 4.918383 6.138493 3.656125 5.200327 4.674710 3.147061 3.879459 3.103220 2.416369 2.402227 1.398155 1.397898 1.397779 8.797244 7.525628 6.324836 5.280760 4.206787 3.441094 8.702529 2.717500 1.575764 0.000000 2.770994 3.332835 5.223739 5.073525 4.969547 6.466517 4.266539 6.352975 5.508582 6.602536 8.314846 8.277493 7.534565 2.192848 1.096826 2.232140 2.892331 4.403874 5.107539 2.239466 5.312702 6.103773 7.494122 0.000000 3.377519 2.725816 4.126210 2.684913 2.967280 4.562183 4.206920 5.365290 5.624223 6.702374 7.976032 7.253736 6.517623 2.650081 2.160490 1.104059 2.152892 2.840194 3.516432 2.741385 4.559081 5.782893 6.790274 3.118450 0.000000 2.689822 3.371557 4.189894 3.507461 2.506712 4.390063 2.729717 4.259970 4.726040 5.402146 7.137077 6.483242 6.123584 2.939429 2.157647 1.103595 2.157357 2.933114 3.051322 3.472219 3.492090 4.764939 6.034032 2.556105 1.781195 0.000000 4.620545 3.797461 6.426235 5.825334 6.568146 7.957520 6.588681 8.477438 7.488620 8.922297 10.287073 10.241352 9.152239 2.210942 2.246372 3.581759 4.223450 5.687998 6.777740 1.095661 7.403123 8.207663 9.418906 2.559683 3.817008 4.380942 0.000000 4.467198 3.042013 5.564344 4.434242 5.504926 6.818058 6.249359 7.771098 7.195408 8.655748 9.805015 9.464197 8.347148 2.210166 2.244766 2.839840 3.527242 4.685633 5.814495 1.096610 6.776860 7.740217 8.773352 3.167273 2.562697 3.808781 1.859576 0.000000 0.5006747 0.1579035 0.1550830 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= 228 228 228 228 228 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 59151 LenC2= 9127 LenP2D= 29304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.10D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 227 227 227 227 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1716.97695345471 -1713.89235710899 3.084596345719 -1716.91153352537 -3.019176416382 -1717.26919292138 -0.357659396015 -1717.31312700929 -0.043934087910 -1717.33050772147 -0.017380712177 -1717.33136690841 -0.000859186940 -1717.33139876715 -0.000031858734 -1717.33140309653 -0.000004329388 -1717.33146420172 -0.000061105186 -1717.33146516862 -0.000000966899 -1717.33146507595 0.000000092665 -1717.33146527769 -0.000000201732 -1717.33146528170 -0.000000004014 -1717.33146528188 -0.000000000184 -1717.33146528188 0.000000000002 -1717.33146528195 -0.000000000072 -1717.33146528 17 1.713111235673e+03 -9.298519694070e+03 3.253495725151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36128527e-01 1.63124125e-01 -1.83083655e-01 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 9 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.019527738 0.040120936 -0.034840700 -0.019841879 -0.035971326 -0.032490180 0.027765415 -0.016872997 -0.035120328 -0.019150795 -0.033028804 0.026257526 -0.027810335 0.016148453 0.035042524 0.022973380 -0.028084428 0.020015723 -0.028396067 0.032323906 -0.008646846 0.025205102 0.009372161 0.035959341 -0.021125877 -0.010829471 -0.039309998 0.018801123 0.041893572 -0.000022665 0.022032479 0.005892819 -0.037229077 0.025741035 0.016006808 0.036921283 -0.006515514 -0.043329643 -0.007160462 -0.039166520 0.018407372 0.048984516 0.026299163 -0.008710972 -0.019544403 0.005969996 -0.000347040 0.007773211 -0.027391905 0.008485105 0.048355968 -0.008556153 0.012130351 -0.005235932 -0.002144565 -0.001894918 -0.011155293 0.006030737 -0.011738304 -0.031023003 0.002552185 -0.007406839 -0.002684924 0.002657215 -0.000298375 0.004144151 0.001982469 -0.006838549 0.000705401 -0.001583402 0.012332265 -0.002749423 -0.001961872 -0.003185047 0.001626611 0.004385197 0.000565094 0.004858857 -0.007528466 0.005141809 -0.005625916 -0.000749883 -0.010283940 0.002194036 0.048984516 0.021676762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1717.39158544073 -1717.39161788304 -0.000032442314 -1717.39161683235 0.000001050688 -1717.39161840138 -0.000001569020 -1717.39161841716 -0.000000015782 -1717.39161843737 -0.000000020218 -1717.39161843793 -0.000000000555 -1717.39161843800 -0.000000000073 -1717.39161844 8 1.710423011497e+03 -9.076653523632e+03 3.144740930817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 -24.361804 -24.359761 -24.359517 -24.359278 -24.359134 -24.358758 -24.358339 -24.356969 -24.356140 -24.347096 -24.345577 -24.326121 -24.322286 -18.797067 -10.216971 -10.174734 -10.172845 -10.170979 -10.156252 -10.132547 -9.988678 -9.970702 -9.962118 -1.255154 -1.237528 -1.223299 -1.211772 -1.202708 -1.178249 -1.175994 -1.171693 -1.170016 -1.166131 -1.163595 -1.154066 -1.128456 -0.986855 -0.822600 -0.796384 -0.766786 -0.729290 -0.692728 -0.660279 -0.629957 -0.623368 -0.597705 -0.592056 -0.589454 -0.582544 -0.575531 -0.570762 -0.568460 -0.557072 -0.550135 -0.540131 -0.535177 -0.532608 -0.519799 -0.496197 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0.835081 0.849673 0.864394 0.865773 0.887154 0.900961 0.914923 0.919855 0.936044 0.953197 0.978428 0.980171 0.985483 0.994362 1.009636 1.013329 1.020659 1.022392 1.039727 1.049067 1.062959 1.076964 1.085398 1.094020 1.101650 1.110492 1.116730 1.124572 1.131814 1.160850 1.189944 1.206621 1.212847 1.254510 1.259284 1.281539 1.334638 1.346730 1.596340 1.744825 1.767117 1.827294 1.865038 1.912259 1.952027 1.967428 2.002771 2.009154 2.057629 2.068443 2.085452 2.106524 22.102515 22.226527 22.315114 22.380008 22.405929 22.424854 22.439451 22.554724 22.606374 41.466860 52.849661 52.861031 52.880640 52.911356 52.931073 52.943779 52.951422 52.960383 52.970042 52.977890 52.982002 52.996044 53.000574 37.166334 37.166215 37.166248 37.166425 37.166199 37.166262 37.166326 37.166269 37.166527 37.166249 37.166582 37.166736 37.166760 29.118322 15.964956 15.961108 15.960834 15.960922 15.960487 15.961884 15.957447 15.957539 15.954069 3.210071 3.247445 3.378202 3.483103 3.553676 3.524649 3.793081 3.833607 3.858830 3.895166 3.931071 3.880546 3.891345 2.307409 2.324827 2.193837 2.151452 2.259911 2.331695 2.286571 2.377583 2.179425 2.421045 2.537445 2.600707 2.193526 2.580878 2.272410 2.544575 2.500229 2.767063 2.796457 2.720811 2.748061 2.609986 1.858613 1.560250 2.943431 2.996705 2.731665 2.489646 3.091002 2.439165 3.132616 3.164833 3.249274 3.198775 3.279834 3.258523 3.081798 3.140851 3.225509 3.351948 2.811641 3.039295 3.448018 3.345836 3.499642 3.455465 3.219549 3.086437 2.897769 2.381594 3.128126 2.730220 2.079200 2.673442 1.804472 2.308968 3.227673 3.225838 3.295738 3.290032 3.224593 3.199321 4.317912 2.720905 3.175260 3.311243 3.422518 3.262433 3.874351 3.648341 3.184840 2.703669 1.382037 1.930688 1.833934 2.765567 2.952437 2.710092 2.388118 2.136974 2.348272 2.138940 1.229009 1.774822 1.663724 1.764824 2.113043 1.865281 1.782792 1.793886 1.797226 1.771160 1.873180 1.833048 2.169490 1.768431 1.869538 1.891344 1.940905 2.117683 1.756545 2.163428 2.413948 2.319228 1.898329 1.974860 2.227045 1.917254 2.011774 2.014031 2.198841 2.082568 2.615009 2.805114 2.992490 3.029506 2.925854 2.834171 3.085958 3.110716 3.067391 3.156007 2.864505 3.185401 3.135218 3.167280 2.972462 3.293272 3.267697 3.143690 3.156676 3.341331 3.180810 3.222192 3.274724 3.204784 3.196861 3.242478 3.275273 3.291291 3.301550 3.282551 3.438682 3.444369 3.393468 3.366727 3.270759 3.411184 3.379586 3.486795 3.428976 3.433161 3.418558 3.338958 3.412699 2.876843 3.486803 3.553516 3.418949 3.433059 3.338725 3.799243 3.306415 3.613516 3.428542 3.383567 3.176256 5.096653 6.234732 6.282005 6.350069 6.398100 6.460403 6.500607 6.394317 6.545551 6.419904 6.588716 6.597880 6.589026 6.513742 57.418855 57.407558 57.398881 57.390929 57.379826 57.404697 57.382046 57.391722 57.380896 105.847945 135.444292 135.442537 135.437287 135.434164 135.431805 135.437647 135.429144 135.430638 135.428955 135.429377 135.427414 135.430546 135.431288 1.710423011497D+03 PT3582.900S Thu Sep 7 03:31:33 2017 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 F F F F F F F F F F F F F O C C C C C C C C C H H H H H -0.133486 -0.132454 -0.114590 -0.112803 -0.112518 -0.104110 -0.109100 -0.101440 -0.096657 -0.107656 -0.102611 -0.104633 -0.112120 -0.241912 -0.037097 -0.601001 0.277995 0.193838 0.216646 -0.360506 0.217977 0.162589 0.338575 0.269244 0.280287 0.271593 0.227787 0.228165 0.00000 -24.35876 -24.35834 -24.35697 -24.35614 -24.34710 -24.34558 -24.32612 -24.32229 -18.79707 -10.21697 -10.17473 -10.17284 -10.17098 -10.15625 -10.13255 -9.98868 -9.97070 -9.96212 -1.25515 -1.23753 -1.22330 -1.21177 -1.20271 -1.17825 -1.17599 -1.17169 -1.17002 -1.16613 -1.16359 -1.15407 -1.12846 -0.98686 -0.82260 -0.79638 -0.76679 -0.72929 -0.69273 -0.66028 -0.62996 -0.62337 -0.59770 -0.59206 -0.58945 -0.58254 -0.57553 -0.57076 -0.56846 -0.55707 -0.55014 -0.54013 -0.53518 -0.53261 -0.51980 -0.49620 -0.47086 -0.45869 -0.45457 -0.44877 -0.44464 -0.44254 -0.44109 -0.43635 -0.42975 -0.42253 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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|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 -24.36180 -24.35976 -24.35952 -24.35928 -24.35913 -24.35876 -24.35834 -24.35697 -24.35614 -24.34710 -24.34558 -24.32612 -24.32229 -18.79707 -10.21697 -10.17473 -10.17284 -10.17098 -10.15625 -10.13255 -9.98868 -9.97070 -9.96212 -1.25515 -1.23753 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5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13103 0.86124 1.02911 0.92205 1.37127 1.25960 1.27610 0.47121 0.41183 0.42817 1.13103 0.86123 1.03023 0.91939 1.34433 1.27259 1.28842 0.45642 0.42054 0.43387 1.13104 0.86119 1.03225 0.92191 1.31601 1.35565 1.23260 0.42923 0.46708 0.37977 1.13104 0.86120 1.03215 0.92029 1.36880 1.19649 1.33685 0.46327 0.38373 0.44156 1.13104 0.86120 1.03163 0.92417 1.31626 1.39785 1.18871 0.43453 0.47155 0.37652 1.13104 0.86119 1.03270 0.92390 1.27270 1.25610 1.37363 0.41003 0.38921 0.47343 1.13104 0.86120 1.03200 0.92362 1.27332 1.22577 1.40395 0.41497 0.38845 0.47772 1.13105 0.86118 1.03382 0.92092 1.34213 1.38506 1.17363 0.44439 0.47370 0.35154 1.13105 0.86118 1.03375 0.92140 1.34902 1.40726 1.14569 0.44209 0.48366 0.34091 1.13105 0.86119 1.03374 0.92105 1.37012 1.11881 1.41120 0.45764 0.33168 0.48813 1.13105 0.86118 1.03599 0.91016 1.25528 1.39643 1.25204 0.40242 0.47541 0.40091 1.13105 0.86118 1.03628 0.90773 1.34257 1.41389 1.14775 0.45024 0.49122 0.34102 1.13105 0.86118 1.03558 0.91127 1.38898 1.11598 1.39898 0.47731 0.31984 0.48410 1.13277 0.85890 0.98199 0.96024 1.02350 1.17873 1.09653 0.30461 0.38278 0.36328 1.17438 0.81409 0.76033 0.52217 0.80298 0.92494 0.84149 -0.03917 0.12631 0.07952 1.17419 0.81416 0.72982 0.65923 0.88013 0.93479 0.89876 0.11247 0.23067 0.13121 1.17477 0.81374 0.79010 0.45027 0.85510 0.73132 0.77235 0.03599 0.00382 0.06777 1.17471 0.81371 0.78670 0.47341 0.84853 0.76133 0.76319 0.05713 0.07678 0.01771 1.17472 0.81378 0.78993 0.46415 0.78956 0.81429 0.76924 0.04720 0.01227 0.06846 1.17442 0.81424 0.76751 0.60773 0.89261 0.88264 0.81615 0.11441 0.13568 0.14429 1.17471 0.81379 0.79086 0.45671 0.80141 0.79499 0.77762 0.04816 0.06564 0.02122 1.17469 0.81381 0.79221 0.45525 0.85817 0.75423 0.76868 0.06378 0.04886 0.06199 1.17482 0.81395 0.82251 0.27641 0.81275 0.77767 0.71280 0.08487 0.08005 0.07094 0.51435 0.22027 0.50192 0.22441 0.50455 0.21797 0.51273 0.25359 0.51248 0.25935 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 F F F F F F F F F F F F F O C C C C C C C C C H H H H H -0.161600 -0.158037 -0.126721 -0.135399 -0.133470 -0.123923 -0.132035 -0.117414 -0.116011 -0.124616 -0.120877 -0.122925 -0.124275 -0.283331 -0.007043 -0.565446 0.304774 0.226801 0.256418 -0.349682 0.254890 0.208310 0.373231 0.265376 0.273669 0.277486 0.233680 0.228170 0.00000 -4.74491175e-01 1.05393769e-02 -1.77428846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2060 0.0268 -0.4510 1.2879 -129.3599 -133.5864 -133.2748 4.0678 6.7584 -2.6369 2.7138 -1.5127 -1.2011 4.0678 6.7584 -2.6369 21.8762 -0.8423 -4.0165 9.3643 -40.8595 -51.4359 3.6863 0.4027 -2.4351 14.9064 -6047.6894 -1047.3430 -925.8682 226.0473 300.0079 -4.3484 -8.0787 -17.5660 -8.0386 -1199.7480 -1142.1850 -326.8201 -70.9674 5.0708 -8.5091 0 -1717.3916184 9.469E-9 4.104E-5 2.0176356,-1.1246338,-0.8930018,3.0243434,5.0246881,-1.9605029 C01 [X(C9H5F13O1)] -0.4744912 0.0105394 -0.1774288 @ -0.000010128 -0.000015548 -0.000021845 -0.000035679 -0.000024850 -0.000047325 0.000047394 -0.000015013 -0.000037338 -0.000000548 -0.000016385 -0.000007898 0.000044870 -0.000019172 -0.000021966 0.000031526 -0.000031340 0.000019580 -0.000046345 0.000023924 0.000009086 -0.000038185 0.000008247 -0.000001228 -0.000009316 -0.000004591 0.000005909 -0.000008493 -0.000001573 -0.000010175 -0.000002150 -0.000032726 0.000023806 0.000048842 -0.000013276 0.000036807 0.000033074 0.000008806 0.000001726 0.000031370 0.000032658 0.000014485 -0.000051117 -0.000023443 0.000013332 0.000021322 0.000015203 -0.000003031 0.000054553 0.000067775 0.000070216 -0.000016362 0.000030916 0.000087106 -0.000074746 0.000139610 -0.000049239 0.000014885 0.000009774 -0.000018019 0.000121411 -0.000132885 0.000006056 -0.000019975 0.000006666 0.000051666 -0.000117976 0.000024730 -0.000078849 0.000011068 -0.000011913 -0.000011553 0.000017010 -0.000007397 -0.000030535 -0.000040547 -0.000005690 0.000005235 -0.000000680 -0.000014504 -0.000000551 -0.000005077 0.000001995 -0.000005457 371.07494159999976 AuxInfo=1/0/N:16,20,15,17,18,19,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22)/rA:28FFFFFFFFFFFFFOCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;s14;s15;s1s2s16;s3s4s17;s5s6s18;s14s15;s7s8s19;s9s10s21;s11s12s13s22;s15;s16;s16;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000170073 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H5F13O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.07494159999976 0 1 AuxInfo=1/0/N:16,20,15,17,18,19,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22)/rA:28FFFFFFFFFFFFFOCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;s14;s15;s1s2s16;s3s4s17;s5s6s18;s14s15;s7s8s19;s9s10s21;s11s12s13s22;s15;s16;s16;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17222.inp" -scrdir="/scratch/" chk=000170073-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 000170073 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 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000067 0.082472 0.023765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2504.0979404924 240 572 240 92 92 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 28 28 28 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 0 371.07494159999976 AuxInfo=1/0/N:16,20,15,17,18,19,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22)/rA:28FFFFFFFFFFFFFOCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;s14;s15;s1s2s16;s3s4s17;s5s6s18;s14s15;s7s8s19;s9s10s21;s11s12s13s22;s15;s16;s16;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281104 0.000000 2.764633 2.727892 0.000000 3.635785 2.700571 2.286751 0.000000 3.838132 4.329182 3.627027 2.703787 0.000000 4.431768 4.769093 2.749464 2.695851 2.285199 0.000000 2.738684 4.582788 3.824708 4.375744 2.739974 3.623478 0.000000 4.643301 6.018484 4.421796 4.744783 2.662297 2.730583 2.280077 0.000000 2.873359 4.532067 2.804241 4.687928 4.447445 3.823381 2.778685 3.635811 0.000000 4.469795 6.389034 4.664618 6.047434 4.750910 4.352361 2.708657 2.699804 2.283333 0.000000 5.688759 7.045273 4.621680 6.433813 6.008323 4.530599 4.809738 4.245283 2.862048 2.676044 0.000000 5.891364 7.048668 4.586959 5.662482 4.709192 3.148968 4.339426 2.786501 3.649057 2.925741 2.267833 0.000000 4.868061 5.581779 2.884142 4.502449 4.701043 2.779410 4.482218 3.878944 2.774286 3.631769 2.263480 2.273234 0.000000 4.436467 4.126143 6.256076 5.254348 5.187084 7.029488 5.507110 7.193047 7.158730 8.128034 9.823150 9.366367 8.715825 0.000000 2.959100 2.877836 4.951735 4.366895 4.482656 6.054627 4.426111 6.278534 5.749859 6.911525 8.481009 8.226870 7.428519 1.505672 0.000000 2.435510 2.423992 3.835260 3.036852 3.005939 4.569912 3.449036 4.993688 4.874967 5.969450 7.410526 6.912786 6.189849 2.538478 1.524006 0.000000 1.432877 1.432479 2.436304 2.404246 3.115659 3.887784 3.202944 4.704414 3.722041 5.254701 6.286353 6.074967 4.984907 3.851597 2.521676 1.522329 0.000000 2.425066 2.377477 1.412783 1.423683 2.412633 2.411460 3.167747 3.891908 3.327902 4.771280 5.369615 4.870178 3.728905 5.140110 3.971973 2.643150 1.572175 0.000000 3.211054 3.871469 2.416468 2.380305 1.422461 1.414871 2.416942 2.392079 3.220732 3.885073 4.761493 3.744859 3.349369 5.794305 4.767124 3.314883 2.731294 1.577719 0.000000 4.094837 3.202425 5.724762 4.890548 5.559396 7.021101 5.859825 7.607229 6.938915 8.297738 9.666803 9.434659 8.428945 1.513278 1.495892 2.630219 3.453036 4.837371 5.862944 0.000000 3.296749 4.753245 3.204120 3.885259 2.389622 2.405982 1.417729 1.415266 2.440377 2.386623 3.876462 3.058622 3.262883 6.389252 5.282768 4.039395 3.477792 2.762480 1.577735 6.593935 0.000000 3.673714 5.287858 3.302357 4.765250 3.890484 3.153030 2.407537 2.409235 1.409320 1.415374 2.419662 2.458885 2.456303 7.516421 6.242789 5.153126 4.239779 3.520379 2.757749 7.524502 1.579607 0.000000 4.918383 6.138493 3.656126 5.200327 4.674709 3.147061 3.879459 3.103220 2.416369 2.402227 1.398155 1.397898 1.397780 8.797244 7.525629 6.324836 5.280760 4.206787 3.441094 8.702529 2.717500 1.575764 0.000000 2.770994 3.332836 5.223739 5.073524 4.969547 6.466517 4.266539 6.352975 5.508582 6.602535 8.314846 8.277493 7.534565 2.192849 1.096826 2.232140 2.892331 4.403874 5.107538 2.239467 5.312702 6.103773 7.494122 0.000000 3.377519 2.725816 4.126210 2.684913 2.967280 4.562183 4.206920 5.365291 5.624224 6.702374 7.976032 7.253736 6.517623 2.650081 2.160490 1.104060 2.152892 2.840194 3.516432 2.741386 4.559081 5.782893 6.790275 3.118450 0.000000 2.689822 3.371556 4.189893 3.507460 2.506712 4.390062 2.729717 4.259971 4.726040 5.402145 7.137077 6.483241 6.123583 2.939429 2.157647 1.103594 2.157356 2.933113 3.051322 3.472218 3.492090 4.764939 6.034032 2.556105 1.781195 0.000000 4.620545 3.797462 6.426235 5.825333 6.568146 7.957519 6.588680 8.477438 7.488620 8.922297 10.287073 10.241351 9.152239 2.210942 2.246372 3.581759 4.223449 5.687998 6.777740 1.095660 7.403123 8.207663 9.418906 2.559683 3.817008 4.380942 0.000000 4.467198 3.042014 5.564344 4.434241 5.504926 6.818058 6.249359 7.771098 7.195408 8.655747 9.805015 9.464197 8.347148 2.210165 2.244766 2.839840 3.527242 4.685632 5.814495 1.096611 6.776861 7.740217 8.773353 3.167273 2.562697 3.808780 1.859575 0.000000 C9H5F13O 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 0 371.07494159999976 AuxInfo=1/0/N:16,20,15,17,18,19,21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22)/rA:28FFFFFFFFFFFFFOCCCCCCCCCHHHHH/rB:;;;;;;;;;;;;;s14;s15;s1s2s16;s3s4s17;s5s6s18;s14s15;s7s8s19;s9s10s21;s11s12s13s22;s15;s16;s16;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5006747 0.1579035 0.1550830 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= 11026 NPrTT= 59151 LenC2= 9127 LenP2D= 29304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.10D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1716.97362276497 -1712.30728611793 4.666336647044 -1716.79136816668 -4.484082048749 -1717.28602018180 -0.494652015129 -1717.34561361573 -0.059593433926 -1717.38956202291 -0.043948407177 -1717.39154530960 -0.001983286694 -1717.39165621962 -0.000110910017 -1717.39167683099 -0.000020611368 -1717.39165406155 0.000022769440 -1717.39165476580 -0.000000704258 -1717.39165518391 -0.000000418109 -1717.39165543560 -0.000000251690 -1717.39165545380 -0.000000018192 -1717.39165545444 -0.000000000640 -1717.39165545461 -0.000000000175 -1717.39165545452 0.000000000092 -1717.39165545 17 1.710422742708e+03 -9.076653391259e+03 3.144741052604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390974. IVT= 194674 IEndB= 194674 NGot= 939524096 MDV= 521131763 LenX= 521131763 LenY= 521073722 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= 28920 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205056. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.57D-14 1.15D-09 XBig12= 1.06D+02 1.87D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.57D-14 1.15D-09 XBig12= 4.86D+01 8.23D-01. 84 vectors produced by pass 2 Test12= 1.57D-14 1.15D-09 XBig12= 2.86D-01 4.95D-02. 84 vectors produced by pass 3 Test12= 1.57D-14 1.15D-09 XBig12= 6.17D-04 2.29D-03. 80 vectors produced by pass 4 Test12= 1.57D-14 1.15D-09 XBig12= 1.78D-07 4.32D-05. 13 vectors produced by pass 5 Test12= 1.57D-14 1.15D-09 XBig12= 2.36D-11 3.64D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.15D-09 XBig12= 8.71D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.095 2.161 95.128 -1.235 -1.112 93.523 181.149 8.737 170.939 2.426 -7.416 172.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2216.200S Thu Sep 7 03:40:56 2017 -24.36182 -24.35975 -24.35951 -24.35927 -24.35913 -24.35876 -24.35834 -24.35696 -24.35614 -24.34711 -24.34558 -24.32611 -24.32228 -18.79706 -10.21696 -10.17476 -10.17285 -10.17099 -10.15625 -10.13255 -9.98867 -9.97070 -9.96212 -1.25515 -1.23753 -1.22330 -1.21177 -1.20271 -1.17825 -1.17599 -1.17169 -1.17001 -1.16613 -1.16359 -1.15407 -1.12845 -0.98685 -0.82260 -0.79639 -0.76678 -0.72929 -0.69273 -0.66028 -0.62996 -0.62337 -0.59770 -0.59206 -0.58946 -0.58254 -0.57553 -0.57076 -0.56846 -0.55707 -0.55013 -0.54013 -0.53518 -0.53261 -0.51980 -0.49620 -0.47086 -0.45869 -0.45457 -0.44877 -0.44464 -0.44253 -0.44109 -0.43634 -0.42975 -0.42252 -0.42073 -0.41934 -0.41668 -0.41309 -0.41226 -0.40781 -0.40641 -0.40554 -0.40239 -0.40060 -0.40018 -0.39393 -0.39111 -0.38874 -0.38014 -0.37672 -0.37076 -0.36864 -0.36519 -0.35616 -0.34045 -0.29716 -0.23817 -0.10477 -0.10385 -0.07230 -0.06597 -0.03144 -0.03081 -0.00517 0.00908 0.01342 0.01475 0.02079 0.02600 0.03934 0.06178 0.06748 0.07850 0.08381 0.08965 0.09657 0.10713 0.11183 0.12196 0.13553 0.15065 0.16599 0.16997 0.19918 0.20512 0.21901 0.22736 0.22905 0.23436 0.25839 0.26487 0.26902 0.27822 0.28832 0.29535 0.30411 0.30613 0.31849 0.32603 0.34120 0.35128 0.37589 0.38292 0.38746 0.39757 0.41036 0.42909 0.43678 0.44322 0.45967 0.48699 0.49955 0.54624 0.61893 0.63766 0.65863 0.67239 0.67970 0.68982 0.70733 0.72862 0.73768 0.75494 0.75859 0.77070 0.78207 0.78828 0.79516 0.81844 0.82349 0.83506 0.84968 0.86438 0.86575 0.88717 0.90096 0.91492 0.91988 0.93605 0.95316 0.97840 0.98015 0.98548 0.99438 1.00964 1.01334 1.02064 1.02238 1.03972 1.04907 1.06295 1.07699 1.08539 1.09403 1.10165 1.11049 1.11673 1.12458 1.13180 1.16084 1.18995 1.20661 1.21285 1.25449 1.25928 1.28152 1.33464 1.34671 1.59633 1.74482 1.76712 1.82729 1.86503 1.91226 1.95200 1.96742 2.00277 2.00914 2.05760 2.06844 2.08543 2.10656 22.10251 22.22653 22.31511 22.38001 22.40591 22.42485 22.43945 22.55473 22.60637 41.46686 52.84966 52.86103 52.88065 52.91136 52.93107 52.94378 52.95142 52.96038 52.97004 52.97789 52.98201 52.99605 53.00058 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 F F F F F F F F F F F F F O C C C C C C C C C H H H H H -0.161544 -0.158026 -0.126643 -0.135362 -0.133490 -0.123882 -0.131936 -0.117374 -0.115972 -0.124604 -0.120881 -0.122956 -0.124294 -0.283335 -0.007073 -0.565347 0.304512 0.226728 0.256508 -0.349692 0.254692 0.208177 0.373380 0.265403 0.273678 0.277476 0.233687 0.228168 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 23 F F F F F F F F F F F F F O C C C C C C C C C -0.161544 -0.158026 -0.126643 -0.135362 -0.133490 -0.123882 -0.131936 -0.117374 -0.115972 -0.124604 -0.120881 -0.122956 -0.124294 -0.283335 0.258330 -0.014193 0.304512 0.226728 0.256508 0.112163 0.254692 0.208177 0.373380 0.00000 4.75733794e-01 2.05280441e-03 -1.74974992e-01 1.26095439e+02 2.16119778e+00 9.51283401e+01 -1.23510531e+00 -1.11186922e+00 9.35233774e+01 -5.9650 -0.0005 -0.0004 0.0003 3.2407 6.4764 27.7196 29.7874 39.7702 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 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 27.6622 29.6549 39.7654 50.5400 64.4558 78.0974 90.2480 107.0666 110.0712 134.4908 141.4322 167.9991 194.4820 203.3660 222.9201 239.8619 249.6882 256.6159 275.4602 283.7070 290.3230 298.6088 305.3170 313.2388 319.5048 327.5256 330.3354 368.4590 405.5959 414.9497 423.3270 444.0810 463.1380 510.5936 523.8783 554.3641 562.7946 584.0897 587.6912 654.1705 696.4379 757.1725 802.7581 819.4854 854.0017 869.6382 904.7029 945.2384 965.7705 980.0666 1009.7800 1014.6686 1026.0061 1033.6604 1038.0952 1047.8474 1075.7415 1082.3015 1094.7793 1114.2742 1121.1347 1130.4503 1137.9935 1150.7945 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