Gaussian 09 GINC-KIMIK2022 CBGUSER 000189510 EM64L-G09RevD.01 24-Oct-2017 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 217.12300959999988 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,13,14,15,16,1,2,3,4/E:(13,14,15)/CRV:9.2,10.2,11.3,16.1/rA:33FFFO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s13;s4s14;s1s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7346.inp" -scrdir="/scratch/" chk=000189510.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189510 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 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 15 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 33 14 15 16 1.3392 1.3394 1.336 1.2005 1.5347 1.5345 1.1077 1.1071 1.5344 1.1077 1.107 1.5334 1.1087 1.1071 1.5353 1.1071 1.1068 1.5403 1.1088 1.1083 1.527 1.1076 1.1078 1.4368 1.1183 1.1181 1.0959 1.0958 1.096 1.2097 1.4162 1.5729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 31 31 32 4 4 14 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 14 16 16 2 3 15 3 15 15 111.3029 109.7091 109.821 109.9425 110.0653 105.8554 111.3879 109.8693 109.9827 109.8104 109.858 105.7803 111.2522 109.7611 109.8652 109.9224 110.1624 105.7306 111.4462 109.9762 110.0384 109.7196 109.767 105.7352 112.1838 109.9981 109.9898 109.7943 108.8264 105.8452 111.695 109.9034 109.8543 109.7103 109.6854 105.8234 112.4457 109.9681 109.605 109.8482 109.7004 105.0079 111.1645 111.6632 111.6217 107.4075 107.3634 107.3881 128.0509 118.9798 112.9693 104.8216 104.864 114.0012 104.8444 113.9759 113.3521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 11 13 11 13 13 14 13 14 14 15 14 15 10 28 10 28 -1 -1 -2 -2 179.9368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7028 179.9369 180.4095 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 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 29 29 30 30 4 4 4 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 4 16 4 16 4 16 1 2 3 1 2 3 179.8203 -58.272 57.7744 -58.2713 63.6364 179.6828 57.6801 179.5878 -64.3658 179.7592 57.8745 -57.9814 57.9863 -63.8984 -179.7543 -58.242 179.8732 64.0174 179.916 58.0107 -58.0757 57.9741 -63.9311 179.9825 -57.966 -179.8713 64.0423 179.0654 -58.4156 57.7887 -59.1437 63.3754 179.5797 56.978 179.497 -64.2987 179.9569 57.9461 -58.0979 -57.9894 179.9997 63.9558 57.7919 -64.219 179.7371 68.4303 -54.3182 -169.2719 -54.2042 -176.9527 68.0936 -169.627 67.6245 -47.3292 179.9447 -60.1235 60.097 -57.9334 61.9983 -177.7811 57.9024 177.8341 -61.9453 177.2179 -2.7987 -59.8809 120.1024 54.9237 -125.093 -119.5617 120.1414 0.3124 60.468 -59.8288 -179.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7080 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.41D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00226 0.00279 0.00300 0.00307 0.00310 0.00315 0.00335 0.00409 0.01427 0.02853 0.03274 0.03417 0.03421 0.03440 0.03479 0.03483 0.03488 0.03802 0.04377 0.04758 0.04771 0.04777 0.04787 0.04804 0.04826 0.05483 0.05557 0.05752 0.06980 0.08325 0.08386 0.08394 0.08419 0.08422 0.08431 0.10283 0.10631 0.10648 0.12200 0.12247 0.12254 0.12273 0.12274 0.12318 0.13159 0.15956 0.16001 0.16026 0.18603 0.21237 0.21902 0.21909 0.21915 0.21954 0.22481 0.22870 0.23751 0.24985 0.25095 0.28073 0.28664 0.28950 0.29006 0.29017 0.29257 0.29410 0.29965 0.31728 0.31802 0.32733 0.32757 0.32781 0.32831 0.32842 0.32850 0.32862 0.32901 0.32909 0.32912 0.32927 0.32937 0.33517 0.34116 0.34139 0.34168 0.39812 0.42904 0.45844 0.51488 0.57757 0.97261 0.99531 RFO step: Lambda=-7.50327665D-08. 1 2 0.00113330 0.00000092 0.00000058 0.00000013 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 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 A54 A55 A56 A57 A58 A59 A60 A61 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 2.67536 2.67673 2.63353 2.37294 2.91980 2.92018 2.09752 2.09834 2.92058 2.09736 2.09806 2.91676 2.09529 2.09799 2.92078 2.09805 2.09845 2.94250 2.09188 2.09352 2.91790 2.09623 2.09598 2.77044 2.09671 2.09554 2.08916 2.09113 2.09100 2.34231 2.70354 2.96181 1.97338 1.90612 1.90768 1.90696 1.91022 1.85578 1.97669 1.90653 1.90836 1.90675 1.90686 1.85468 1.96682 1.90671 1.90839 1.91009 1.91011 1.85858 1.97697 1.90834 1.90905 1.90539 1.90582 1.85425 1.97970 1.91565 1.91630 1.90407 1.87848 1.86591 1.97123 1.90552 1.90491 1.91221 1.91185 1.85444 1.98091 1.91519 1.92473 1.89291 1.89342 1.85192 1.94696 1.93707 1.93687 1.88135 1.88098 1.87780 2.20862 2.08954 1.98503 1.86482 1.88068 1.93244 1.87971 1.93839 1.96378 3.11686 3.14296 3.12318 3.15462 -3.14118 -1.01178 1.01113 -1.01405 1.11535 3.13826 1.00958 3.13898 -1.12130 3.13420 1.00707 -1.02063 1.00754 -1.11959 3.13589 -1.01798 3.13808 1.11038 3.13719 1.00803 -1.01577 1.00791 -1.12125 3.13813 -1.01429 3.13974 1.11594 3.13267 -1.01582 1.03044 -1.02530 1.10940 -3.12753 1.00529 3.13999 -1.09694 3.13885 1.00688 -1.01327 -1.01354 3.13768 1.11753 1.00682 -1.12515 3.13788 1.08506 -1.03572 -3.06965 -1.05605 3.10636 1.07242 -3.07462 1.08778 -0.94615 3.14123 -1.04362 1.04350 -1.01374 1.08459 -3.11147 1.01406 3.11239 -1.08366 -3.12134 0.01677 -0.99374 2.14437 1.02018 -2.12489 -2.02444 2.18992 0.08125 1.11429 -0.95454 -3.06320 0.00009 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00010 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 0.00000 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00006 0.00002 0.00000 -0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00010 0.00001 -0.00006 0.00011 -0.00002 -0.00005 0.00001 -0.00016 -0.00053 0.00032 0.00073 -0.00017 -0.00014 -0.00015 -0.00012 -0.00010 -0.00010 -0.00013 -0.00010 -0.00011 0.00028 0.00021 0.00022 0.00023 0.00016 0.00017 0.00024 0.00018 0.00018 0.00009 0.00006 0.00007 0.00006 0.00003 0.00004 0.00008 0.00005 0.00006 -0.00016 -0.00014 -0.00016 -0.00011 -0.00008 -0.00011 -0.00012 -0.00010 -0.00012 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 0.00037 0.00034 0.00036 0.00036 0.00033 0.00034 0.00035 0.00032 0.00033 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00089 -0.00040 -0.00122 -0.00042 -0.00124 -0.00010 -0.00015 -0.00009 -0.00010 -0.00015 -0.00009 0.00022 0.00005 -0.00011 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00008 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00015 -0.00001 -0.00003 0.00002 -0.00006 0.00007 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00006 0.00006 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00015 0.00006 -0.00004 -0.00002 -0.00023 0.00008 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00013 0.00019 -0.00008 0.00008 -0.00014 0.00011 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00029 0.00003 -0.00032 -0.00012 0.00002 -0.00011 -0.00002 0.00014 0.00009 -0.00008 -0.00100 -0.00013 0.00024 0.00040 0.00036 0.00036 0.00029 0.00026 0.00026 0.00030 0.00027 0.00027 -0.00057 -0.00046 -0.00050 -0.00048 -0.00037 -0.00041 -0.00050 -0.00039 -0.00043 -0.00017 -0.00011 -0.00013 -0.00012 -0.00006 -0.00008 -0.00015 -0.00009 -0.00011 0.00017 0.00029 0.00039 0.00009 0.00021 0.00032 0.00013 0.00025 0.00035 0.00026 0.00025 0.00025 0.00020 0.00019 0.00019 0.00022 0.00021 0.00021 0.00062 0.00047 0.00028 0.00045 0.00031 0.00012 0.00050 0.00035 0.00016 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00217 0.00101 0.00217 0.00101 0.00246 0.00130 -0.00082 -0.00069 -0.00082 -0.00023 -0.00009 -0.00023 0.00017 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00013 0.00007 -0.00007 -0.00001 -0.00020 0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00013 -0.00006 0.00008 -0.00022 0.00011 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00021 0.00002 -0.00022 -0.00012 -0.00004 0.00000 -0.00004 0.00009 0.00010 -0.00024 -0.00153 0.00018 0.00097 0.00023 0.00021 0.00021 0.00017 0.00016 0.00016 0.00017 0.00016 0.00016 -0.00029 -0.00025 -0.00028 -0.00025 -0.00021 -0.00024 -0.00026 -0.00022 -0.00025 -0.00008 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00005 0.00001 0.00015 0.00023 -0.00001 0.00012 0.00021 0.00001 0.00015 0.00023 0.00018 0.00017 0.00017 0.00014 0.00014 0.00014 0.00015 0.00014 0.00014 0.00099 0.00081 0.00064 0.00081 0.00063 0.00046 0.00084 0.00067 0.00049 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00210 0.00012 0.00176 -0.00021 0.00204 0.00006 -0.00092 -0.00083 -0.00091 -0.00033 -0.00024 -0.00032 2.67553 2.67678 2.63351 2.37293 2.91979 2.92018 2.09752 2.09835 2.92059 2.09736 2.09806 2.91680 2.09526 2.09798 2.92077 2.09805 2.09845 2.94259 2.09188 2.09349 2.91791 2.09623 2.09598 2.77050 2.09672 2.09552 2.08916 2.09114 2.09100 2.34230 2.70348 2.96185 1.97337 1.90611 1.90768 1.90693 1.91026 1.85578 1.97667 1.90652 1.90837 1.90675 1.90688 1.85467 1.96680 1.90671 1.90839 1.91006 1.91013 1.85860 1.97696 1.90832 1.90907 1.90539 1.90583 1.85425 1.97983 1.91572 1.91623 1.90406 1.87828 1.86598 1.97122 1.90552 1.90490 1.91222 1.91185 1.85445 1.98088 1.91532 1.92467 1.89299 1.89320 1.85203 1.94694 1.93706 1.93685 1.88138 1.88101 1.87779 2.20882 2.08956 1.98481 1.86470 1.88064 1.93243 1.87966 1.93848 1.96388 3.11662 3.14144 3.12337 3.15560 -3.14095 -1.01156 1.01134 -1.01387 1.11552 3.13842 1.00975 3.13914 -1.12114 3.13391 1.00682 -1.02091 1.00728 -1.11980 3.13565 -1.01824 3.13786 1.11013 3.13711 1.00798 -1.01583 1.00785 -1.12128 3.13810 -1.01435 3.13970 1.11589 3.13268 -1.01567 1.03068 -1.02531 1.10952 -3.12732 1.00530 3.14013 -1.09671 3.13902 1.00705 -1.01310 -1.01339 3.13782 1.11767 1.00697 -1.12501 3.13803 1.08605 -1.03491 -3.06901 -1.05524 3.10699 1.07288 -3.07378 1.08845 -0.94566 3.14122 -1.04361 1.04349 -1.01375 1.08460 -3.11149 1.01407 3.11243 -1.08367 -3.11924 0.01690 -0.99198 2.14416 1.02222 -2.12483 -2.02536 2.18908 0.08034 1.11396 -0.95478 -3.06352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.006931 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.502330e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 15 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 33 14 15 16 1.4157 1.4165 1.3936 1.2557 1.5451 1.5453 1.11 1.1104 1.5455 1.1099 1.1102 1.5435 1.1088 1.1102 1.5456 1.1102 1.1104 1.5571 1.107 1.1078 1.5441 1.1093 1.1091 1.4661 1.1095 1.1089 1.1055 1.1066 1.1065 1.2395 1.4307 1.5673 -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 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 A54 A55 A56 A57 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 31 31 32 4 4 14 1 1 1 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 14 16 16 2 3 15 3 15 15 113.0664 109.2128 109.3018 109.2606 109.4475 106.3286 113.2563 109.2362 109.341 109.2486 109.255 106.2652 112.6904 109.2462 109.3426 109.4399 109.4415 106.4888 113.272 109.3397 109.3804 109.1709 109.1954 106.2408 113.4284 109.7586 109.796 109.0949 107.6291 106.909 112.9433 109.1785 109.1435 109.5616 109.5408 106.2516 113.4975 109.7325 110.2788 108.4557 108.4851 106.1075 111.5526 110.986 110.9744 107.7934 107.7723 107.5903 126.5444 119.7218 113.7336 106.8461 107.7552 110.7205 107.6992 111.0614 112.5161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 11 13 11 13 14 13 14 15 14 10 28 10 -1 -1 -2 178.5829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0785 178.9452 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 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 29 29 30 30 4 4 4 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 4 16 4 16 4 16 1 2 3 1 2 -179.9762 -57.9705 57.9337 -58.1006 63.9051 179.8093 57.8445 179.8503 -64.2455 179.5763 57.7009 -58.4778 57.7276 -64.1478 179.6735 -58.326 179.7986 63.6199 179.7477 57.7558 -58.1994 57.7489 -64.243 179.8019 -58.1143 179.8938 63.9387 179.4889 -58.2021 59.0401 -58.7453 63.5637 -179.1941 57.5989 179.9079 -62.8499 179.8426 57.6897 -58.0563 -58.0713 179.7758 64.0298 57.6864 -64.4664 179.7875 62.1696 -59.3423 -175.8782 -60.507 177.9811 61.4452 -176.1627 62.3253 -54.2105 179.9792 -59.7953 59.7884 -58.0831 62.1425 -178.2739 58.1014 178.3269 -62.0894 -178.8397 0.961 -56.9373 122.8634 58.4519 -121.7474 -115.9921 125.4729 4.6555 63.8442 -54.6909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 217.12300959999988 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,13,14,15,16,1,2,3,4/E:(13,14,15)/CRV:9.2,10.2,11.3,16.1/rA:33FFFO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s13;s4s14;s1s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122560 0.000000 2.120472 2.120367 0.000000 3.339721 3.342963 2.689961 0.000000 5.920969 5.488064 7.398677 7.432281 0.000000 6.523726 5.672646 7.733659 8.050528 1.534717 0.000000 5.212605 4.680223 6.520884 6.151641 1.534465 2.533980 0.000000 7.544394 6.844640 8.860042 9.416296 2.535237 1.534433 3.898995 0.000000 5.102597 5.120389 6.619155 5.887337 2.532121 3.896758 1.533394 5.067358 0.000000 8.417050 7.439147 9.486773 10.231409 3.901248 2.536595 5.070574 1.535296 6.394922 0.000000 4.984094 4.975246 6.194777 4.888063 3.910744 5.084912 2.550993 6.409018 1.540334 7.621482 0.000000 9.569719 8.738188 10.724994 11.612762 5.069418 3.896842 6.393441 2.534188 7.601534 1.526991 8.926274 0.000000 3.791366 3.783557 4.807246 3.491497 4.479112 5.464458 3.083989 6.844943 2.475321 7.943363 1.436848 9.297825 0.000000 2.958902 2.953359 3.667912 2.354324 5.221788 6.034863 3.903150 7.409511 3.533391 8.396225 2.646579 9.763549 1.209731 0.000000 2.445664 2.445495 2.434151 1.200510 6.289987 6.927722 5.073664 8.262717 4.868509 9.118229 4.062736 10.476529 2.625906 1.416238 0.000000 1.339206 1.339426 1.336027 2.396907 6.154502 6.607741 5.227202 7.789792 5.283183 8.538006 4.905979 9.811415 3.555589 2.493694 1.572941 0.000000 5.444805 5.330585 7.115357 7.398071 1.107688 2.174616 2.177389 2.766229 2.764114 4.193562 4.207086 5.189503 4.612942 5.242152 6.214759 5.903488 0.000000 6.844799 6.530412 8.393326 8.239831 1.107082 2.175599 2.178505 2.763017 2.767814 4.192994 4.200509 5.186578 5.054302 5.948830 7.125348 7.118353 1.767111 0.000000 5.862871 4.824149 6.908295 7.470733 2.176663 1.107677 2.767112 2.175658 4.191178 2.766828 5.211103 4.188963 5.293825 5.651928 6.358567 5.873097 2.535338 3.093260 0.000000 7.178430 6.117799 8.212934 8.298990 2.177636 1.107038 2.764654 2.175790 4.192762 2.767248 5.202824 4.189028 5.678224 6.307803 7.245432 7.087893 3.093242 2.542924 1.766192 0.000000 4.359221 3.604326 5.517249 5.370551 2.175838 2.762604 1.108725 4.191523 2.176968 5.187124 2.794609 6.573908 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13096 0.86129 1.02940 0.89244 1.38669 1.41867 1.14116 0.47593 0.49379 0.29875 1.13096 0.86129 1.02927 0.89262 1.22161 1.36758 1.35737 0.35641 0.46525 0.44753 1.13096 0.86126 1.03122 0.88823 1.30166 1.23115 1.41366 0.40079 0.36760 0.49297 1.13251 0.85910 0.98437 0.84892 1.07889 1.32906 0.97685 0.18724 0.40311 0.30257 1.17428 0.81421 0.72386 0.61478 0.87440 0.89817 0.89024 0.08558 0.14527 0.15773 1.17429 0.81421 0.72410 0.61338 0.88020 0.89490 0.88735 0.08945 0.14963 0.15465 1.17428 0.81421 0.72364 0.61696 0.88275 0.89697 0.88608 0.10202 0.14647 0.14446 1.17430 0.81422 0.72539 0.60539 0.87669 0.89531 0.88815 0.08543 0.14204 0.15271 1.17430 0.81422 0.72487 0.62605 0.85194 0.90886 0.89696 0.06620 0.16279 0.15552 1.17429 0.81427 0.72482 0.59978 0.87508 0.89515 0.89034 0.07769 0.15333 0.15465 1.17420 0.81422 0.72517 0.66119 0.88476 0.89032 0.93372 0.09093 0.13673 0.20353 1.17423 0.81433 0.72639 0.67317 0.88741 0.91993 0.91180 0.16204 0.22763 0.21208 1.17464 0.81366 0.77412 0.25542 0.88101 0.89745 0.73590 0.06650 0.03114 0.12697 1.17433 0.81374 0.74206 0.33985 0.88962 0.90537 0.83959 0.13000 0.11528 0.21445 1.17442 0.81389 0.79121 0.31621 0.88129 0.90388 0.76735 0.07302 0.12647 0.14392 1.17466 0.81379 0.82678 0.26708 0.74079 0.88517 0.74418 0.08129 0.10094 0.07508 0.51440 0.28299 0.51500 0.29126 0.51425 0.28468 0.51508 0.29084 0.51315 0.26082 0.51484 0.28753 0.51477 0.29124 0.51509 0.29399 0.51192 0.26621 0.51334 0.27332 0.51506 0.28858 0.51472 0.28596 0.49889 0.25386 0.49960 0.24802 0.51552 0.26497 0.51520 0.27230 0.51502 0.27092 3.9665 -4.0661 -0.0233 5.6804 -115.0500 -89.5903 -95.6844 4.5714 2.4836 0.7090 -14.9418 10.5179 4.4239 4.5714 2.4836 0.7090 0.8964 -24.7234 13.0946 -24.5341 -13.5376 -9.5527 -29.8282 2.4554 5.0330 -4.7073 -8258.1416 -1538.5074 -308.9555 -86.0857 59.9048 -45.8753 24.4591 -71.4427 18.6239 -1577.8135 -1326.6680 -318.5119 26.9437 -21.7977 -28.0413 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 0 0 217.12300959999988 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,13,14,15,16,1,2,3,4/E:(13,14,15)/CRV:9.2,10.2,11.3,16.1/rA:33FFFO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s13;s4s14;s1s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274424 0.000000 2.269310 2.269089 0.000000 3.383586 3.448722 2.732360 0.000000 6.017295 5.289803 7.424309 7.491936 0.000000 6.584172 5.423948 7.670218 8.062202 1.545092 0.000000 5.269472 4.477755 6.526893 6.185828 1.545295 2.578017 0.000000 7.645364 6.632659 8.831411 9.461457 2.581013 1.545505 3.961942 0.000000 5.215324 5.021933 6.744476 6.005129 2.571073 3.954502 1.543483 5.152073 0.000000 8.497266 7.214655 9.397238 10.247779 3.964124 2.581678 5.159689 1.545608 6.499239 0.000000 5.055007 4.912668 6.309982 4.991524 3.969632 5.169913 2.591927 6.515093 1.557105 7.751583 0.000000 9.691819 8.560209 10.683114 11.668676 5.156618 3.960129 6.501610 2.575610 7.727666 1.544089 9.075878 0.000000 3.849869 3.732205 4.900402 3.560962 4.530863 5.516210 3.102789 6.928268 2.528681 8.034734 1.466051 9.418819 0.000000 2.988419 2.914670 3.728202 2.400617 5.258329 6.049299 3.909101 7.458376 3.604807 8.438909 2.705236 9.841217 1.239496 0.000000 2.455805 2.461407 2.464041 1.255705 6.303167 6.895729 5.063318 8.264417 4.946049 9.096780 4.135815 10.493838 2.670093 1.430650 0.000000 1.415740 1.416467 1.393602 2.446390 6.151973 6.546584 5.203561 7.763840 5.354749 8.479601 4.970888 9.796082 3.602923 2.511622 1.567325 0.000000 5.576999 5.196189 7.211111 7.504916 1.109958 2.179000 2.179799 2.809848 2.795812 4.250339 4.254919 5.273801 4.681914 5.309048 6.270272 5.952778 0.000000 6.964388 6.341591 8.443616 8.315860 1.110394 2.180478 2.182543 2.809415 2.803641 4.253310 4.256096 5.274021 5.111081 5.998930 7.157752 7.136972 1.777077 0.000000 5.886274 4.559432 6.801490 7.455402 2.179242 1.109875 2.805426 2.179765 4.240707 2.808360 5.288870 4.248669 5.332551 5.644460 6.296981 5.776552 2.531938 3.095329 0.000000 7.212854 5.827783 8.093420 8.268358 2.180877 1.110247 2.806933 2.180124 4.246854 2.811469 5.289706 4.249168 5.711821 6.295741 7.178566 6.987929 3.095414 2.537568 1.776156 0.000000 4.372197 3.382616 5.483838 5.375841 2.178737 2.803091 1.108780 4.246301 2.179654 5.272353 2.827265 6.677203 2.769649 3.253791 4.216967 4.198653 2.534072 3.095931 2.573013 3.125718 0.000000 6.040577 4.966106 7.025259 6.455714 2.181045 2.811274 1.110206 4.252779 2.180736 5.283075 2.818855 6.685289 3.438231 4.282617 5.445918 5.754153 3.095976 2.535689 3.136302 2.582800 1.777841 0.000000 7.307702 6.563105 8.657824 9.475486 2.809367 2.181219 4.250754 1.110241 5.267718 2.179120 6.693344 2.802696 7.029871 7.497033 8.243011 7.611327 2.581000 3.130906 2.536837 3.096344 4.441644 4.787808 0.000000 8.414660 7.500495 9.706426 10.128874 2.813562 2.181901 4.254061 1.110449 5.275889 2.179592 6.696798 2.800135 7.324008 8.000719 8.936014 8.568163 3.139029 2.584818 3.096511 2.535772 4.784715 4.446649 1.776327 0.000000 4.701285 4.923016 6.508175 6.019489 2.805691 4.245724 2.182418 5.274208 1.106976 6.680486 2.185800 7.809560 2.790325 3.677674 4.902870 5.124217 2.573067 3.133635 4.434843 4.783496 2.537281 3.097438 5.154060 5.460486 0.000000 6.281166 6.117573 7.847498 6.994412 2.813225 4.255488 2.183545 5.285819 1.107842 6.694359 2.167199 7.823053 3.448380 4.607037 5.987356 6.457230 3.135147 2.589273 4.786801 4.450499 3.097235 2.534263 5.462557 5.174081 1.779350 0.000000 8.988018 7.516988 9.739703 10.405409 4.250149 2.806585 5.274679 2.178503 6.678795 1.109277 7.829127 2.182127 8.166377 8.612677 9.307773 8.819145 4.783018 4.446322 3.126537 2.579364 5.446458 5.162161 3.093323 2.535051 7.032124 6.818679 0.000000 7.965422 6.587721 8.700726 9.775807 4.248787 2.808852 5.274827 2.177951 6.674283 1.109147 7.828954 2.181761 7.907394 8.151338 8.649663 7.898005 4.437573 4.784522 2.578661 3.135500 5.151669 5.461983 2.531009 3.093295 6.798448 7.041127 1.774639 0.000000 5.873189 5.389827 6.847892 5.339765 4.273524 5.311637 2.840275 6.714447 2.195962 7.855976 1.109531 9.227875 2.100060 3.240324 4.616382 5.567946 4.803212 4.456777 5.497288 5.196601 3.177290 2.613911 7.063984 6.835020 3.103278 2.514265 7.775938 7.980988 0.000000 5.496602 5.727100 6.874492 5.346632 4.768595 6.092918 3.543314 7.348301 2.202538 8.663380 1.108914 9.923411 2.099975 3.238035 4.618616 5.565418 4.931726 4.908257 6.274513 6.256728 3.852841 3.812400 7.455206 7.443449 2.538200 2.469157 8.776935 8.789168 1.772980 0.000000 10.377834 9.107307 11.195355 12.288640 6.096916 4.780064 7.356322 3.539294 8.658716 2.204677 9.946961 1.105536 10.220808 10.576966 11.148468 10.399626 6.262793 6.264716 4.936702 4.938454 7.454550 7.464702 3.818761 3.817247 8.779062 8.793702 2.530476 2.530205 10.048624 10.839324 0.000000 10.340652 9.275085 11.442687 12.245313 5.315520 4.282256 6.719372 2.842546 7.849418 2.198318 9.243852 1.106579 9.748280 10.291019 11.060723 10.473503 5.496771 5.198473 4.812532 4.470097 7.065068 6.842902 3.166206 2.613659 7.976715 7.787726 2.548570 3.108294 9.350552 10.032286 1.787292 0.000000 9.459384 8.534115 10.566325 11.711227 5.314465 4.283623 6.719370 2.842284 7.845550 2.198118 9.243592 1.106509 9.530798 9.905415 10.509060 9.705268 5.197222 5.492486 4.473549 4.814297 6.838742 7.073023 2.616240 3.161523 7.770272 7.984510 3.108427 2.547632 9.522638 10.043015 1.786995 1.785764 0.000000 0.6583260 0.1663376 0.1399166 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7056 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.48D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -840.729265970387 -840.710128615987 0.019137354399 -841.014805029633 -0.304676413645 -840.972794327755 0.042010701877 -841.114967469027 -0.142173141272 -841.138642291404 -0.023674822377 -841.141033190225 -0.002390898821 -841.141679472786 -0.000646282561 -841.141682586495 -0.000003113709 -841.141489592210 0.000192994285 -841.141489655696 -0.000000063487 -841.141489686030 -0.000000030333 -841.141489732745 -0.000000046716 -841.141489743485 -0.000000010740 -841.141489744222 -0.000000000737 -841.141489744363 -0.000000000141 -841.141489744382 -0.000000000019 -841.141489744 17 8.381836009189e+02 -4.088261569856e+03 1.351391923953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56055163e+00 -1.59974152e+00 -9.17629550e-03 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 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016266565 -0.022312726 -0.068099042 0.057698868 0.010168889 0.044718229 -0.055397205 0.037727321 0.009414387 -0.078726726 -0.005601348 0.030026153 -0.002065176 0.002343509 0.004310913 0.001286709 -0.001774311 -0.005029342 -0.000961915 -0.000126226 -0.003716452 -0.000706023 0.003139164 0.004948617 0.003984607 -0.002174781 -0.002735822 0.000635000 0.000526507 -0.000228922 0.005683661 -0.022811281 -0.000393572 0.004294898 0.004288028 0.002164873 0.021959900 -0.030863068 0.002438177 -0.027020720 0.029299219 0.000800425 0.066237763 0.015061909 -0.028307084 -0.016682745 -0.021430710 0.012085447 -0.000980218 0.001210241 -0.000559809 0.000882827 -0.001699142 0.000975742 -0.000641480 0.001041350 -0.001088714 0.000974786 -0.001589303 0.001037104 0.000020211 0.000334614 -0.001255957 0.000959554 -0.002005147 0.000908916 -0.001007098 0.001527302 -0.001015235 0.001084499 -0.001807038 0.001023710 -0.000737779 0.000242568 0.001362890 -0.000077511 -0.000061534 0.001731667 -0.000145049 -0.001429206 0.000553695 -0.001133285 0.000247705 -0.000725094 -0.000977330 0.002759373 -0.004437741 -0.000327441 0.004784515 0.002500166 0.004179439 0.004598860 0.003122988 0.003333820 -0.006057082 -0.000497017 -0.001895405 0.002441829 -0.006034298 0.078726726 0.018214705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.165755180000 -841.165781239780 -0.000026059780 -841.165780472445 0.000000767335 -841.165781416633 -0.000000944188 -841.165781469465 -0.000000052832 -841.165781492081 -0.000000022616 -841.165781495607 -0.000000003526 -841.165781495786 -0.000000000180 -841.165781495790 -0.000000000003 -841.165781496 9 8.370468543169e+02 -4.057298635894e+03 1.336690031989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.319801 -24.318462 -24.318063 -18.806542 -10.164103 -10.052048 -9.970329 -9.954468 -9.948304 -9.920729 -9.902536 -9.896338 -9.890808 -9.889016 -9.888282 -9.879993 -1.205579 -1.130216 -1.125781 -1.000909 -0.772350 -0.740187 -0.725219 -0.701384 -0.680829 -0.649606 -0.612999 -0.593849 -0.553025 -0.541806 -0.531479 -0.524722 -0.522715 -0.513152 -0.463875 -0.433009 -0.426992 -0.421350 -0.406871 -0.404481 -0.402223 -0.397927 -0.395718 -0.377953 -0.376806 -0.373215 -0.367847 -0.366748 -0.358462 -0.357409 -0.331700 -0.330409 -0.325829 -0.302751 -0.299870 -0.285871 -0.282837 -0.279245 -0.277800 -0.275224 -0.265927 -0.253210 -0.141527 -0.040855 0.004604 0.029324 0.045646 0.064875 0.077820 0.084975 0.086207 0.093426 0.100092 0.111342 0.115261 0.121426 0.132796 0.136060 0.140971 0.147830 0.153398 0.160269 0.164119 0.172801 0.177185 0.179644 0.184234 0.190119 0.193569 0.201563 0.208185 0.213629 0.223512 0.227314 0.231234 0.238350 0.240898 0.243741 0.256906 0.265114 0.277841 0.288701 0.290179 0.291533 0.303841 0.308790 0.319129 0.325588 0.331596 0.351617 0.352715 0.357018 0.365843 0.373150 0.384468 0.399668 0.413281 0.421432 0.431639 0.443057 0.459599 0.470141 0.484639 0.490507 0.507800 0.522072 0.528375 0.538365 0.559481 0.585950 0.613565 0.667174 0.693733 0.700912 0.712512 0.742323 0.759704 0.786563 0.811752 0.836661 0.845646 0.870336 0.878244 0.883034 0.899654 0.917099 0.946595 0.950529 0.970555 0.971910 0.983406 0.992693 1.002971 1.017527 1.041985 1.056709 1.071662 1.081356 1.083914 1.093275 1.105739 1.118639 1.136529 1.148216 1.151276 1.157024 1.175542 1.180000 1.200660 1.252276 1.263951 1.307051 1.387573 1.510471 1.643655 1.776733 1.850859 2.108413 22.237315 22.348331 22.485871 22.520086 22.559458 22.590832 22.614811 22.633631 22.656026 22.673639 22.683215 22.789488 41.493612 52.887678 52.921772 53.023060 37.166315 37.167058 37.167091 29.116676 15.964597 15.955550 15.952977 15.957100 15.950688 15.958208 15.957905 15.958113 15.958132 15.958981 15.958241 15.957723 3.297451 3.867410 3.876576 2.681370 1.540630 1.663620 1.496613 1.622335 1.867004 1.561438 2.098074 1.701269 1.528416 1.984207 2.722470 1.613881 2.226424 1.216631 1.137515 1.034642 0.979089 2.383711 2.158040 1.755473 2.747018 1.906839 1.792857 1.668725 2.312129 3.283046 1.539482 2.544842 1.158102 3.505597 1.067034 1.320075 1.168783 1.077566 1.190689 1.097703 1.184336 1.396108 1.416113 1.020810 1.526917 2.479011 2.113529 1.785415 2.156522 4.094328 2.914513 1.476794 1.515632 1.765161 1.538875 1.071109 1.435907 1.884228 1.121689 1.189222 1.089472 1.383766 1.458233 1.013795 1.319936 1.393385 1.214913 1.116029 1.000367 1.068564 1.292691 1.134433 1.144839 1.391917 1.400572 1.425607 1.485873 1.426318 1.675772 1.593016 1.802393 1.497053 1.501248 1.448610 1.249756 1.534176 1.350485 1.301370 1.072041 1.717042 1.335671 1.522970 1.954746 1.677888 1.631158 1.438030 1.722623 1.628233 2.126017 1.676559 2.022944 2.519458 2.090449 2.209629 1.352220 2.325094 2.061577 2.788272 2.543370 1.733977 1.248525 1.951678 2.239123 2.049449 2.115138 2.337960 2.590376 2.426768 2.771966 2.148872 3.199777 2.314726 2.803878 3.088359 3.488724 3.168057 3.148708 2.687625 3.066914 3.334392 3.262375 3.281574 3.094820 3.224861 2.555118 3.031659 3.114863 3.099772 2.981589 2.575888 3.110440 2.954673 2.615706 2.651045 3.288542 3.012437 3.049767 3.347769 2.569935 2.592260 2.658551 2.722421 2.649198 2.805534 2.762281 2.749008 2.701006 2.798666 5.142877 6.292762 6.381630 6.467542 57.394997 57.378325 57.416036 57.399840 57.408840 57.404584 57.396009 57.387047 57.382189 57.377065 57.371529 57.443795 105.843240 135.441917 135.437074 135.434125 8.370468543169D+02 PT1788.100S 2017-10-24T12:33:09.000+02:00 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 32 33 F F F O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.129082 -0.129884 -0.119507 -0.102633 -0.378505 -0.382152 -0.387844 -0.359650 -0.381705 -0.359386 -0.514766 -0.709014 0.243192 -0.164292 0.008323 0.290251 0.202608 0.193738 0.201069 0.194083 0.226036 0.197633 0.193989 0.190923 0.221863 0.213343 0.196360 0.199312 0.247255 0.252377 0.219505 0.212495 0.214065 0.00000 -10.05205 -9.97033 -9.95447 -9.94830 -9.92073 -9.90254 -9.89634 -9.89081 -9.88902 -9.88828 -9.87999 -1.20558 -1.13022 -1.12578 -1.00091 -0.77235 -0.74019 -0.72522 -0.70138 -0.68083 -0.64961 -0.61300 -0.59385 -0.55302 -0.54181 -0.53148 -0.52472 -0.52272 -0.51315 -0.46388 -0.43301 -0.42699 -0.42135 -0.40687 -0.40448 -0.40222 -0.39793 -0.39572 -0.37795 -0.37681 -0.37321 -0.36785 -0.36675 -0.35846 -0.35741 -0.33170 -0.33041 -0.32583 -0.30275 -0.29987 -0.28587 -0.28284 -0.27925 -0.27780 -0.27522 -0.26593 -0.25321 -0.14153 -0.04086 0.00460 0.02932 0.04565 0.06488 0.07782 0.08498 0.08621 0.09343 0.10009 0.11134 0.11526 0.12143 0.13280 0.13606 0.14097 0.14783 0.15340 0.16027 0.16412 0.17280 0.17718 0.17964 0.18423 0.19012 0.19357 0.20156 0.20818 0.21363 0.22351 0.22731 0.23123 0.23835 0.24090 0.24374 0.25691 0.26511 0.27784 0.28870 0.29018 0.29153 0.30384 0.30879 0.31913 0.32559 0.33160 0.35162 0.35272 0.35702 0.36584 0.37315 0.38447 0.39967 0.41328 0.42143 0.43164 0.44306 0.45960 0.47014 0.48464 0.49051 0.50780 0.52207 0.52838 0.53836 0.55948 0.58595 0.61357 0.66717 0.69373 0.70091 0.71251 0.74232 0.75970 0.78656 0.81175 0.83666 0.84565 0.87034 0.87824 0.88303 0.89965 0.91710 0.94660 0.95053 0.97056 0.97191 0.98341 0.99269 1.00297 1.01753 1.04199 1.05671 1.07166 1.08136 1.08391 1.09328 1.10574 1.11864 1.13653 1.14822 1.15128 1.15702 1.17554 1.18000 1.20066 1.25228 1.26395 1.30705 1.38757 1.51047 1.64365 1.77673 1.85086 2.10841 22.23732 22.34833 22.48587 22.52009 22.55946 22.59083 22.61481 22.63363 22.65603 22.67364 22.68321 22.78949 41.49361 52.88768 52.92177 53.02306 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.31980 -24.31846 -24.31806 -18.80654 -10.16410 -10.05205 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.28014 0.51086 0.27861 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 32 33 F F F O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.156641 -0.158125 -0.133026 -0.140952 -0.370750 -0.373202 -0.376506 -0.352624 -0.375771 -0.356326 -0.501600 -0.695607 0.209755 -0.130943 0.045269 0.340266 0.197129 0.188670 0.196547 0.188941 0.222711 0.192775 0.189637 0.186483 0.219501 0.212093 0.194561 0.197714 0.249279 0.254620 0.216679 0.208918 0.210525 0.00000 1.56722786e+00 -1.62635041e+00 -7.67390038e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9835 -4.1338 -0.1951 5.7441 -115.5167 -88.6544 -96.4620 4.7052 3.2519 0.5216 -15.3057 11.5567 3.7490 4.7052 3.2519 0.5216 4.6576 -29.9849 10.0084 -26.7058 -12.5377 -12.9668 -28.4386 1.4781 3.2728 -4.1861 -8268.5507 -1612.6112 -313.1774 -93.2058 99.5362 -57.4872 9.8545 -55.1937 5.9136 -1586.6838 -1340.9175 -333.9560 15.3935 -12.0058 -31.8963 0 -841.1657815 5.751E-9 2.529E-5 -11.379393,8.5921063,2.7872867,3.4982113,2.4177123,0.3877706 C01 [X(C12H17F3O1)] 1.5672279 -1.6263504 -0.076739 @ 0.000025403 0.000007584 -0.000088519 0.000006499 0.000008633 -0.000006345 -0.000020682 0.000039087 -0.000005594 0.000047359 0.000021481 -0.000006017 0.000006278 -0.000001005 -0.000002057 -0.000005469 0.000003044 0.000006769 0.000013358 0.000013950 0.000009041 0.000001318 -0.000000059 -0.000001286 0.000023182 0.000030651 -0.000044732 -0.000004967 0.000006048 0.000014315 0.000038442 -0.000069871 0.000032469 0.000010496 0.000013928 0.000010093 -0.000056905 0.000037578 -0.000028731 0.000007914 0.000009929 -0.000040810 -0.000061693 -0.000066382 0.000012646 -0.000000319 -0.000081139 0.000113718 0.000001005 0.000001537 -0.000001340 0.000003733 0.000004412 -0.000003546 -0.000000827 -0.000002945 0.000006167 -0.000002913 0.000000201 -0.000000314 0.000006311 -0.000013118 -0.000003351 0.000001011 -0.000004711 -0.000010014 0.000000500 0.000003920 0.000006117 0.000001215 0.000003851 0.000001782 -0.000001732 0.000002405 0.000000260 -0.000010902 0.000000382 0.000007985 -0.000003014 -0.000000947 0.000004213 -0.000002641 -0.000001512 0.000008648 0.000003208 -0.000001371 -0.000002244 -0.000009202 0.000028023 -0.000019238 -0.000009158 -0.000000698 0.000010926 -0.000004499 0.000005367 0.000005334 -0.000002312 0.000001746 0.000013652 217.12300959999988 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,13,14,15,16,1,2,3,4/E:(13,14,15)/CRV:9.2,10.2,11.3,16.1/rA:33FFFO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s13;s4s14;s1s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000189510 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.12300959999988 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,13,14,15,16,1,2,3,4/E:(13,14,15)/CRV:9.2,10.2,11.3,16.1/rA:33FFFO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s13;s4s14;s1s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8003.inp" -scrdir="/scratch/" chk=000189510-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 000189510 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 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000114 0.000030 0.095248 0.026458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.532686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.3959577554 194 452 194 62 62 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 33 33 33 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 0 0 217.12300959999988 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,13,14,15,16,1,2,3,4/E:(13,14,15)/CRV:9.2,10.2,11.3,16.1/rA:33FFFO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s13;s4s14;s1s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274425 0.000000 2.269310 2.269090 0.000000 3.383586 3.448722 2.732359 0.000000 6.017296 5.289802 7.424309 7.491936 0.000000 6.584173 5.423948 7.670218 8.062201 1.545091 0.000000 5.269473 4.477756 6.526894 6.185828 1.545294 2.578017 0.000000 7.645364 6.632659 8.831411 9.461457 2.581012 1.545504 3.961941 0.000000 5.215325 5.021933 6.744476 6.005128 2.571074 3.954502 1.543483 5.152073 0.000000 8.497266 7.214654 9.397238 10.247779 3.964123 2.581678 5.159689 1.545608 6.499239 0.000000 5.055007 4.912668 6.309982 4.991523 3.969632 5.169913 2.591927 6.515092 1.557105 7.751583 0.000000 9.691819 8.560209 10.683114 11.668676 5.156617 3.960129 6.501610 2.575610 7.727666 1.544089 9.075877 0.000000 3.849869 3.732205 4.900402 3.560962 4.530863 5.516210 3.102790 6.928268 2.528681 8.034734 1.466051 9.418818 0.000000 2.988420 2.914671 3.728202 2.400616 5.258329 6.049299 3.909101 7.458376 3.604807 8.438909 2.705236 9.841217 1.239496 0.000000 2.455806 2.461407 2.464041 1.255704 6.303167 6.895729 5.063318 8.264417 4.946050 9.096780 4.135815 10.493838 2.670093 1.430650 0.000000 1.415740 1.416467 1.393602 2.446390 6.151973 6.546584 5.203561 7.763840 5.354748 8.479601 4.970887 9.796082 3.602923 2.511621 1.567325 0.000000 5.576999 5.196188 7.211111 7.504916 1.109958 2.179000 2.179798 2.809848 2.795813 4.250339 4.254919 5.273801 4.681914 5.309048 6.270272 5.952778 0.000000 6.964388 6.341591 8.443616 8.315860 1.110395 2.180478 2.182543 2.809415 2.803641 4.253310 4.256096 5.274021 5.111081 5.998930 7.157753 7.136972 1.777077 0.000000 5.886274 4.559432 6.801491 7.455402 2.179241 1.109875 2.805426 2.179765 4.240707 2.808360 5.288869 4.248669 5.332551 5.644460 6.296981 5.776552 2.531938 3.095328 0.000000 7.212855 5.827783 8.093420 8.268358 2.180877 1.110247 2.806934 2.180124 4.246854 2.811469 5.289706 4.249167 5.711822 6.295742 7.178566 6.987929 3.095415 2.537569 1.776156 0.000000 4.372198 3.382616 5.483838 5.375841 2.178736 2.803091 1.108780 4.246301 2.179654 5.272352 2.827265 6.677202 2.769650 3.253792 4.216967 4.198653 2.534072 3.095931 2.573012 3.125718 0.000000 6.040578 4.966106 7.025259 6.455714 2.181045 2.811274 1.110206 4.252779 2.180736 5.283075 2.818854 6.685289 3.438232 4.282618 5.445919 5.754153 3.095977 2.535689 3.136302 2.582801 1.777842 0.000000 7.307703 6.563105 8.657824 9.475486 2.809367 2.181218 4.250754 1.110241 5.267718 2.179119 6.693344 2.802696 7.029871 7.497033 8.243011 7.611327 2.581001 3.130907 2.536837 3.096344 4.441644 4.787808 0.000000 8.414661 7.500495 9.706426 10.128874 2.813562 2.181900 4.254061 1.110449 5.275889 2.179592 6.696798 2.800135 7.324008 8.000720 8.936014 8.568162 3.139030 2.584818 3.096511 2.535773 4.784714 4.446649 1.776327 0.000000 4.701285 4.923016 6.508175 6.019489 2.805691 4.245724 2.182417 5.274207 1.106975 6.680485 2.185799 7.809560 2.790325 3.677674 4.902870 5.124217 2.573066 3.133635 4.434842 4.783496 2.537281 3.097437 5.154061 5.460486 0.000000 6.281167 6.117574 7.847498 6.994412 2.813226 4.255488 2.183545 5.285818 1.107843 6.694359 2.167199 7.823053 3.448380 4.607038 5.987357 6.457230 3.135147 2.589273 4.786801 4.450500 3.097235 2.534263 5.462557 5.174081 1.779350 0.000000 8.988018 7.516988 9.739704 10.405408 4.250149 2.806585 5.274679 2.178503 6.678795 1.109277 7.829126 2.182127 8.166377 8.612678 9.307772 8.819145 4.783018 4.446321 3.126537 2.579364 5.446457 5.162160 3.093323 2.535051 7.032124 6.818679 0.000000 7.965422 6.587720 8.700727 9.775807 4.248786 2.808852 5.274828 2.177951 6.674283 1.109147 7.828953 2.181761 7.907394 8.151338 8.649663 7.898005 4.437573 4.784523 2.578661 3.135500 5.151669 5.461984 2.531008 3.093295 6.798448 7.041127 1.774640 0.000000 5.873189 5.389827 6.847892 5.339765 4.273524 5.311637 2.840275 6.714446 2.195962 7.855975 1.109530 9.227875 2.100060 3.240324 4.616383 5.567946 4.803212 4.456777 5.497288 5.196601 3.177290 2.613911 7.063984 6.835020 3.103277 2.514265 7.775938 7.980988 0.000000 5.496603 5.727100 6.874493 5.346633 4.768596 6.092918 3.543314 7.348301 2.202538 8.663380 1.108915 9.923411 2.099975 3.238035 4.618616 5.565418 4.931726 4.908257 6.274513 6.256728 3.852841 3.812400 7.455206 7.443449 2.538200 2.469156 8.776934 8.789168 1.772980 0.000000 10.377835 9.107307 11.195356 12.288641 6.096916 4.780064 7.356322 3.539294 8.658717 2.204678 9.946961 1.105536 10.220808 10.576967 11.148468 10.399626 6.262793 6.264716 4.936702 4.938454 7.454550 7.464702 3.818761 3.817247 8.779063 8.793702 2.530476 2.530206 10.048624 10.839325 0.000000 10.340652 9.275085 11.442688 12.245312 5.315520 4.282256 6.719372 2.842546 7.849418 2.198319 9.243852 1.106579 9.748280 10.291019 11.060723 10.473503 5.496772 5.198473 4.812532 4.470097 7.065068 6.842902 3.166206 2.613659 7.976714 7.787726 2.548570 3.108294 9.350552 10.032286 1.787293 0.000000 9.459384 8.534115 10.566326 11.711227 5.314465 4.283623 6.719370 2.842285 7.845551 2.198119 9.243592 1.106510 9.530798 9.905415 10.509060 9.705268 5.197223 5.492487 4.473549 4.814297 6.838741 7.073023 2.616240 3.161523 7.770272 7.984510 3.108427 2.547632 9.522638 10.043015 1.786995 1.785764 0.000000 C12H17F3O 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 0 0 217.12300959999988 AuxInfo=1/0/N:12,10,8,6,5,7,9,11,13,14,15,16,1,2,3,4/E:(13,14,15)/CRV:9.2,10.2,11.3,16.1/rA:33FFFO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s13;s4s14;s1s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6583260 0.1663376 0.1399166 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= 8515 NPrTT= 43165 LenC2= 7056 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.48D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -840.748901131071 -840.870470096790 -0.121568965719 -840.965116688087 -0.094646591297 -839.817498414943 1.147618273144 -841.061120849282 -1.243622434339 -841.144488504245 -0.083367654964 -841.161342825497 -0.016854321251 -841.165625577885 -0.004282752388 -841.165725972191 -0.000100394306 -841.165727927414 -0.000001955224 -841.165774757048 -0.000046829633 -841.165774547401 0.000000209647 -841.165774825195 -0.000000277794 -841.165774888851 -0.000000063656 -841.165774909828 -0.000000020977 -841.165774910287 -0.000000000459 -841.165774910399 -0.000000000112 -841.165774910425 -0.000000000026 -841.165774910 18 8.370469052275e+02 -4.057298700716e+03 1.336690062823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615200. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.18D-15 1.00D-09 XBig12= 2.56D+02 7.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.18D-15 1.00D-09 XBig12= 2.48D+02 3.48D+00. 99 vectors produced by pass 2 Test12= 8.18D-15 1.00D-09 XBig12= 1.09D+00 9.36D-02. 99 vectors produced by pass 3 Test12= 8.18D-15 1.00D-09 XBig12= 7.00D-04 2.79D-03. 55 vectors produced by pass 4 Test12= 8.18D-15 1.00D-09 XBig12= 1.31D-07 3.54D-05. 7 vectors produced by pass 5 Test12= 8.18D-15 1.00D-09 XBig12= 8.55D-12 4.30D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.00D-09 XBig12= 2.39D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.137 15.170 141.383 8.518 3.914 101.386 277.993 76.374 248.820 24.813 12.340 174.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.900S 2017-10-24T12:39:41.000+02:00 -24.31980 -24.31846 -24.31807 -18.80654 -10.16410 -10.05205 -9.97033 -9.95447 -9.94830 -9.92073 -9.90254 -9.89634 -9.89081 -9.88901 -9.88828 -9.87999 -1.20558 -1.13022 -1.12578 -1.00091 -0.77235 -0.74019 -0.72522 -0.70138 -0.68083 -0.64961 -0.61300 -0.59385 -0.55302 -0.54181 -0.53148 -0.52472 -0.52272 -0.51315 -0.46388 -0.43301 -0.42699 -0.42135 -0.40687 -0.40448 -0.40222 -0.39793 -0.39572 -0.37795 -0.37681 -0.37321 -0.36785 -0.36675 -0.35846 -0.35741 -0.33170 -0.33041 -0.32583 -0.30275 -0.29987 -0.28587 -0.28284 -0.27924 -0.27780 -0.27522 -0.26593 -0.25321 -0.14153 -0.04085 0.00460 0.02932 0.04564 0.06488 0.07782 0.08498 0.08621 0.09343 0.10010 0.11134 0.11526 0.12143 0.13280 0.13606 0.14097 0.14783 0.15340 0.16027 0.16412 0.17280 0.17719 0.17965 0.18424 0.19012 0.19357 0.20156 0.20818 0.21363 0.22351 0.22731 0.23123 0.23835 0.24090 0.24374 0.25691 0.26511 0.27784 0.28870 0.29018 0.29153 0.30385 0.30879 0.31913 0.32559 0.33159 0.35162 0.35271 0.35702 0.36585 0.37316 0.38447 0.39968 0.41328 0.42143 0.43164 0.44306 0.45960 0.47014 0.48464 0.49051 0.50780 0.52207 0.52838 0.53836 0.55948 0.58596 0.61357 0.66718 0.69373 0.70091 0.71251 0.74233 0.75971 0.78656 0.81175 0.83666 0.84565 0.87034 0.87824 0.88304 0.89966 0.91710 0.94660 0.95053 0.97056 0.97191 0.98341 0.99269 1.00297 1.01753 1.04199 1.05671 1.07166 1.08135 1.08391 1.09328 1.10574 1.11864 1.13653 1.14822 1.15128 1.15702 1.17554 1.18001 1.20066 1.25228 1.26395 1.30706 1.38757 1.51047 1.64365 1.77673 1.85085 2.10841 22.23732 22.34833 22.48587 22.52009 22.55946 22.59083 22.61481 22.63363 22.65603 22.67364 22.68322 22.78949 41.49361 52.88768 52.92177 53.02306 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 32 33 F F F O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.156639 -0.158122 -0.133023 -0.140947 -0.370736 -0.373180 -0.376460 -0.352618 -0.375820 -0.356281 -0.501557 -0.695619 0.209716 -0.130908 0.045239 0.340266 0.197121 0.188660 0.196537 0.188933 0.222696 0.192768 0.189631 0.186476 0.219510 0.212093 0.194548 0.197700 0.249275 0.254617 0.216679 0.208917 0.210524 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 F F F O C C C C C C C C C C C C -0.156639 -0.158122 -0.133023 -0.140947 0.015046 0.012290 0.039005 0.023489 0.055784 0.035967 0.002335 -0.059499 0.209716 -0.130908 0.045239 0.340266 0.00000 1.56710172e+00 1.62155258e+00 1.47515187e-01 1.70136917e+02 1.51696829e+01 1.41383132e+02 8.51755452e+00 3.91405628e+00 1.01386198e+02 -5.0202 -0.0001 0.0007 0.0010 3.1797 7.8907 9.5009 16.4961 26.9643 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 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|A|A|A|A|A|A 8.2771 15.8814 26.8236 37.3461 42.4731 67.2968 78.6752 94.0671 120.3778 125.4435 143.4968 179.5352 189.1801 228.4732 232.6524 237.6885 262.5936 317.2905 341.5413 366.6974 382.0606 431.5990 449.4594 456.7618 481.6251 560.6184 601.0467 655.4372 714.4064 721.5771 730.4454 757.4405 805.8452 830.9179 853.1903 890.5726 916.5139 961.4165 998.3899 1004.2290 1012.6821 1035.3822 1057.5076 1066.6550 1078.1270 1080.5695 1109.8405 1116.4159 1123.1896 1185.2048 1193.0494 1228.2686 1237.9813 1241.6359 1266.5135 1279.1134 1282.2019 1293.0307 1295.5780 1312.7309 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