Gaussian 09 GINC-KIMIK2019 CBGUSER 000036834 EM64L-G09RevD.01 4-May-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 343.6419127999998 0 1 AuxInfo=1/0/N:23,24,21,22,18,14,12,8,15,11,19,16,10,20,9,13,17,1,5,2,3,4,7,6/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2/rA:37ClFFFFNN2CC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s6;s7s8;s7s10;s9;s10;s13;s2s3s4s11;s14;s1s15s18;s5s16;s16;s20;s21;s22s23;s8;s8;s11;s11;s12;s12;s14;s15;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2596.inp" -scrdir="/scratch/" chk=000036834.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 000036834 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 35 19 19 19 19 14 14 12 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 1 2 2 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 20 21 21 22 22 23 23 24 19 17 17 17 20 8 9 11 12 13 12 25 26 10 14 13 15 17 27 28 29 30 16 18 31 19 32 20 21 19 33 22 23 34 24 35 24 36 37 1.7197 1.3516 1.3499 1.35 1.3409 1.4689 1.3919 1.4592 1.4577 1.292 1.5215 1.0974 1.0975 1.4123 1.4092 1.4926 1.4048 1.5093 1.0927 1.0982 1.0963 1.0972 1.4914 1.3986 1.0856 1.3903 1.0879 1.3903 1.3905 1.3888 1.0873 1.3949 1.395 1.086 1.395 1.086 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 9 12 6 6 6 12 12 25 6 6 10 9 9 13 6 6 6 17 17 27 7 7 7 8 8 29 7 7 10 9 9 18 10 10 19 13 13 20 2 2 2 3 3 4 14 14 19 1 1 15 5 5 16 16 16 23 20 20 24 21 21 24 22 22 23 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 11 11 13 12 25 26 25 26 26 10 14 14 13 15 15 17 27 28 27 28 28 8 29 30 29 30 30 10 16 16 18 31 31 19 32 32 20 21 21 3 4 11 4 11 11 19 33 33 15 18 18 16 22 22 23 34 34 24 35 35 24 36 36 23 37 37 120.9584 115.9767 119.2908 117.9309 115.325 108.6998 108.3073 108.0597 109.1152 107.0314 121.8795 121.5454 116.5667 120.6971 121.5622 117.7307 110.0901 114.1315 109.472 111.4599 106.9373 104.3477 109.9822 107.9711 111.9694 108.7674 112.3418 105.5797 123.5279 117.6285 118.8397 121.9307 121.9234 116.1092 120.11 120.3735 119.5156 119.8617 119.5022 120.6361 107.6034 107.5945 110.4592 108.1096 111.4487 111.4567 120.1614 119.047 120.7887 120.1891 120.1766 119.6339 120.8438 119.4715 119.6847 119.6788 122.2734 118.0231 119.9994 119.9903 120.0103 120.0017 120.0129 119.9841 119.9993 119.9963 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 13 13 13 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 10 10 9 9 15 15 9 9 13 13 6 6 6 27 27 27 28 28 28 7 7 10 10 9 9 31 31 10 10 32 32 13 13 21 21 13 13 20 20 14 14 33 33 5 5 16 16 16 16 34 34 20 20 35 35 21 21 36 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 25 26 12 25 26 10 14 10 14 17 27 28 17 27 28 8 29 30 10 16 7 29 30 7 29 30 7 29 30 13 15 13 15 18 31 18 31 7 16 7 16 19 32 19 32 2 3 4 2 3 4 2 3 4 20 21 20 21 19 33 19 33 1 18 1 18 5 22 5 22 23 34 23 34 1 15 1 15 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 20.2148 -101.2691 142.7741 178.1726 56.6887 -59.2681 -53.0957 127.9909 149.6618 -29.2515 120.5625 -113.2303 3.2828 -81.0917 45.1155 161.6285 -74.0056 167.45 51.6448 0.6879 179.9701 60.2545 178.3078 -65.1837 -177.9165 -59.8632 56.6453 -61.8726 56.1807 172.6892 -2.3992 178.7719 176.5654 -2.2635 -179.3893 -1.6808 1.6424 179.3509 48.9419 -130.3321 -132.1855 48.5405 1.4837 -178.1834 -177.3786 2.9543 -179.3292 -59.7664 61.114 52.9709 172.5336 -66.5859 -60.4855 59.0772 179.9576 30.7184 -149.3155 -149.9647 30.0014 -0.2248 179.1679 -178.0589 1.3338 179.7986 0.0318 -0.5314 179.7018 -0.0328 179.9693 -179.9985 0.0036 -179.9732 1.8721 -0.0074 -178.1621 179.5835 -0.6497 0.2015 179.9683 -179.9956 -0.0209 0.0023 179.977 0.0052 -179.5823 178.2378 -1.3497 -0.0045 179.8987 -179.9791 -0.0759 0.0007 -179.9025 179.5883 -0.3149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 13227 LenP2D= 42165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.04D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00413 0.00674 0.00827 0.01163 0.01522 0.01623 0.01760 0.01830 0.01935 0.02029 0.02080 0.02119 0.02144 0.02155 0.02156 0.02161 0.02169 0.02170 0.02186 0.02190 0.02206 0.02208 0.02253 0.02396 0.02824 0.04142 0.04672 0.05448 0.05831 0.06045 0.07014 0.08202 0.08583 0.09218 0.09398 0.09544 0.11270 0.12789 0.12965 0.15721 0.15879 0.15974 0.15999 0.16002 0.16010 0.16095 0.18415 0.18884 0.20591 0.21846 0.22112 0.22541 0.23105 0.23807 0.24208 0.24378 0.24735 0.24845 0.24934 0.25002 0.25039 0.25235 0.26493 0.27342 0.28324 0.29237 0.30324 0.32067 0.32531 0.33653 0.33903 0.33988 0.34006 0.34080 0.34330 0.34525 0.34792 0.35068 0.35143 0.35262 0.35271 0.35278 0.35365 0.35603 0.36484 0.38133 0.40207 0.41713 0.42337 0.42819 0.44050 0.45001 0.46159 0.46383 0.46479 0.46820 0.47001 0.48190 0.49228 0.52153 0.53748 0.55008 0.55269 0.66884 RFO step: Lambda=-4.06625576D-08. 1 2 0.00093855 0.00000048 0.00000032 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.44521 2.68374 2.67247 2.67048 2.65550 2.81596 2.69148 2.74867 2.80108 2.48064 2.90144 2.10511 2.08960 2.71780 2.69286 2.83914 2.68420 2.91261 2.08230 2.09110 2.08514 2.10076 2.82997 2.65873 2.06975 2.64928 2.06729 2.67592 2.68708 2.66183 2.06697 2.65547 2.66521 2.06992 2.66879 2.06721 2.67354 2.06846 2.06919 2.15974 2.01386 2.10357 2.04959 1.95861 1.90681 1.91131 1.90417 1.89713 1.88434 2.12921 2.09072 2.06218 2.13184 2.08558 2.06576 1.96795 1.96338 1.93930 1.84769 1.86212 1.87695 1.93489 1.88488 1.95843 1.88662 1.91016 1.88670 2.17451 2.05872 2.04988 2.12961 2.08989 2.06335 2.10249 2.08127 2.09933 2.14736 2.09660 2.03854 1.86147 1.86453 1.93153 1.86106 1.97435 1.96420 2.07216 2.10481 2.10606 2.08714 2.08176 2.11429 2.09331 2.04258 2.14659 2.11946 2.06836 2.09512 2.07466 2.08259 2.12591 2.09366 2.09160 2.09792 2.09326 2.08827 2.10165 0.19422 -1.92003 2.30267 -3.06483 1.10410 -0.95638 -0.87571 2.31664 2.38910 -0.70173 1.58827 -2.60683 -0.50134 -1.66669 0.42140 2.52689 -1.31795 2.90142 0.82373 0.00841 3.13648 1.17990 -3.04053 -0.98953 -2.98752 -0.92477 1.12624 -0.93671 1.12604 -3.10614 0.05041 -3.09032 -3.14115 0.00131 3.08401 -0.08584 -0.00875 3.10458 0.74640 -2.38173 -2.39606 0.75900 0.00302 3.12964 -3.13774 -0.01112 3.11318 -1.08236 1.02846 0.95942 3.04707 -1.12530 -1.03638 1.05127 -3.12110 0.77235 -2.32837 -2.38179 0.80068 0.01162 3.13421 -3.10213 0.02047 3.13934 -0.00016 0.01288 -3.12662 0.09566 -3.08762 -3.08554 0.01436 3.08228 -0.03574 -0.02093 -3.13894 3.13664 -0.00704 0.01406 -3.12962 3.10296 -0.03210 0.00193 -3.13313 0.01141 -3.12512 3.12907 -0.00746 -0.01222 3.13565 3.12267 -0.01265 0.00574 3.14100 -3.14094 -0.00568 0.00004 -0.00002 -0.00008 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00009 0.00024 0.00025 0.00033 0.00041 0.00042 0.00050 0.00041 0.00042 0.00050 -0.00109 -0.00116 -0.00079 -0.00086 0.00010 0.00004 0.00007 0.00001 -0.00009 -0.00009 -0.00011 -0.00011 -0.00006 -0.00004 0.00001 0.00004 0.00007 0.00013 -0.00001 0.00006 0.00001 0.00001 0.00007 0.00007 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00004 3.44543 2.68369 2.67232 2.67040 2.65560 2.81603 2.69146 2.74867 2.80110 2.48070 2.90144 2.10509 2.08958 2.71777 2.69282 2.83912 2.68420 2.91255 2.08231 2.09115 2.08514 2.10075 2.82992 2.65878 2.06977 2.64928 2.06728 2.67589 2.68713 2.66180 2.06696 2.65548 2.66519 2.06989 2.66876 2.06721 2.67355 2.06846 2.06918 2.15966 2.01386 2.10359 2.04968 1.95854 1.90679 1.91126 1.90428 1.89715 1.88436 2.12915 2.09072 2.06224 2.13172 2.08560 2.06586 1.96801 1.96318 1.93937 1.84776 1.86219 1.87689 1.93480 1.88486 1.95850 1.88670 1.91017 1.88667 2.17438 2.05875 2.04998 2.12958 2.08989 2.06338 2.10239 2.08132 2.09938 2.14749 2.09653 2.03848 1.86146 1.86449 1.93151 1.86112 1.97442 1.96413 2.07210 2.10482 2.10611 2.08707 2.08170 2.11442 2.09339 2.04246 2.14663 2.11948 2.06840 2.09506 2.07467 2.08255 2.12594 2.09368 2.09160 2.09789 2.09322 2.08832 2.10163 0.19473 -1.91961 2.30311 -3.06487 1.10398 -0.95648 -0.87628 2.31593 2.38910 -0.70187 1.58746 -2.60765 -0.50232 -1.66804 0.42004 2.52537 -1.31802 2.90133 0.82366 0.00832 3.13672 1.17967 -3.04080 -0.98978 -2.98774 -0.92503 1.12599 -0.93684 1.12587 -3.10630 0.05049 -3.09042 -3.14094 0.00134 3.08401 -0.08580 -0.00888 3.10449 0.74660 -2.38186 -2.39567 0.75906 0.00309 3.12972 -3.13784 -0.01121 3.11341 -1.08211 1.02879 0.95983 3.04749 -1.12480 -1.03597 1.05169 -3.12060 0.77126 -2.32953 -2.38258 0.79982 0.01172 3.13426 -3.10206 0.02048 3.13925 -0.00025 0.01277 -3.12672 0.09560 -3.08766 -3.08553 0.01440 3.08234 -0.03561 -0.02093 -3.13889 3.13665 -0.00703 0.01413 -3.12955 3.10296 -0.03210 0.00190 -3.13317 0.01138 -3.12515 3.12898 -0.00756 -0.01223 3.13564 3.12267 -0.01265 0.00577 3.14103 -3.14090 -0.00563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.004890 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.192998e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 20 21 21 22 22 23 23 24 19 17 17 17 20 8 9 11 12 13 12 25 26 10 14 13 15 17 27 28 29 30 16 18 31 19 32 20 21 19 33 22 23 34 24 35 24 36 37 1.8231 1.4202 1.4142 1.4132 1.4052 1.4901 1.4243 1.4545 1.4823 1.3127 1.5354 1.114 1.1058 1.4382 1.425 1.5024 1.4204 1.5413 1.1019 1.1066 1.1034 1.1117 1.4976 1.4069 1.0953 1.4019 1.094 1.416 1.4219 1.4086 1.0938 1.4052 1.4104 1.0954 1.4123 1.0939 1.4148 1.0946 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A62 A63 A64 A65 A66 A67 8 8 9 12 6 6 6 12 12 25 6 6 10 9 9 13 6 6 6 17 17 27 7 7 7 8 8 29 7 7 10 9 9 18 10 10 19 13 13 20 2 2 2 3 3 4 14 14 19 1 1 15 5 5 16 16 16 23 20 20 24 21 21 24 22 22 23 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 11 11 13 12 25 26 25 26 26 10 14 14 13 15 15 17 27 28 27 28 28 8 29 30 29 30 30 10 16 16 18 31 31 19 32 32 20 21 21 3 4 11 4 11 11 19 33 33 15 18 18 16 22 22 23 34 34 24 35 35 24 36 36 23 37 37 123.7441 115.3854 120.5256 117.4329 112.2201 109.252 109.5102 109.1012 108.6973 107.9648 121.9948 119.7893 118.1543 122.1454 119.4951 118.3595 112.7551 112.4934 111.1139 105.8646 106.6919 107.5411 110.8612 107.9958 112.2097 108.0955 109.4442 108.1 124.59 117.9561 117.4496 122.0179 119.7417 118.2213 120.4636 119.2478 120.283 123.0348 120.1264 116.7999 106.6542 106.8294 110.6684 106.6308 113.1222 112.5401 118.7263 120.5965 120.6681 119.5841 119.2759 121.1399 119.9378 117.031 122.9906 121.4363 118.5082 120.0417 118.8692 119.3239 121.8058 119.9576 119.8398 120.202 119.9347 119.6488 120.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 13 13 13 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 10 10 9 9 15 15 9 9 13 13 6 6 6 27 27 27 28 28 28 7 7 10 10 9 9 31 31 10 10 32 32 13 13 21 21 13 13 20 20 14 14 33 33 5 5 16 16 16 16 34 34 20 20 35 35 21 21 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 25 26 12 25 26 10 14 10 14 17 27 28 17 27 28 8 29 30 10 16 7 29 30 7 29 30 7 29 30 13 15 13 15 18 31 18 31 7 16 7 16 19 32 19 32 2 3 4 2 3 4 2 3 4 20 21 20 21 19 33 19 33 1 18 1 18 5 22 5 22 23 34 23 34 1 15 1 15 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 11.1282 -110.0095 131.9333 -175.6018 63.2604 -54.7967 -50.1747 132.7338 136.8855 -40.206 91.0012 -149.3602 -28.7245 -95.4945 24.1442 144.7799 -75.5133 166.2393 47.1965 0.4821 179.7069 67.6035 -174.2096 -56.6957 -171.1721 -52.9852 64.5288 -53.6695 64.5174 -177.9686 2.888 -177.0623 -179.9748 0.0749 176.7008 -4.9183 -0.5016 177.8793 42.7653 -136.4631 -137.2838 43.4877 0.1731 179.3151 -179.7791 -0.6371 178.372 -62.0148 58.9263 54.9709 174.5841 -64.4748 -59.3801 60.2331 -178.8258 44.2525 -133.4055 -136.4666 45.8753 0.6657 179.5772 -177.7389 1.1727 179.8712 -0.0089 0.7381 -179.142 5.4808 -176.9079 -176.7885 0.8228 176.6014 -2.0478 -1.1991 -179.8483 179.7163 -0.4033 0.8055 -179.314 177.7868 -1.8389 0.1105 -179.5152 0.6535 -179.056 179.2823 -0.4273 -0.7003 179.6593 178.9157 -0.7247 0.3288 179.9663 -179.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 343.6419127999998 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7.199784 5.884634 8.696091 6.489023 4.723141 8.304685 5.939053 3.455530 8.411013 8.341890 7.246733 2.162630 3.917246 1.093922 3.450873 2.195360 8.474411 7.337392 9.311827 9.437682 6.794492 6.855935 9.306096 5.140636 9.344828 5.012540 0.000000 6.593798 7.219616 6.295328 5.052945 5.295260 6.526529 5.686200 7.146132 6.027018 5.112315 7.026614 6.966883 4.702138 6.770391 5.090671 3.456687 6.287851 6.752312 5.959088 3.891308 2.173369 3.440629 1.094582 2.181222 8.242756 6.989731 7.314304 8.006080 7.764155 7.335033 7.632257 4.727682 7.580270 2.503385 4.362099 0.000000 7.807630 9.219764 7.836831 7.099389 4.567479 7.968955 6.158381 8.202104 7.497094 6.302554 8.747977 7.619685 5.449653 8.433854 6.234626 3.953481 8.133782 8.380656 7.343675 3.419257 3.440865 2.173331 2.183825 1.094968 9.305877 7.998735 9.212995 9.630042 8.174202 8.022194 9.398861 5.525120 9.290953 4.347733 2.530588 2.519756 0.000000 0.2272035 0.1782564 0.1331660 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= 264 264 265 265 265 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 13139 LenP2D= 41689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.55D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1622.70844527548 -1622.78363011951 -0.075184844035 -1623.00087951966 -0.217249400152 -1623.00974634993 -0.008866830264 -1623.03564072729 -0.025894377357 -1623.03871731390 -0.003076586615 -1623.03896197163 -0.000244657725 -1623.03898199509 -0.000020023459 -1623.03898444917 -0.000002454086 -1623.03912473936 -0.000140290186 -1623.03912492489 -0.000000185530 -1623.03912495249 -0.000000027607 -1623.03912534318 -0.000000390683 -1623.03912535576 -0.000000012580 -1623.03912535699 -0.000000001230 -1623.03912535712 -0.000000000131 -1623.03912535710 0.000000000014 -1623.03912535714 -0.000000000034 -1623.03912536 18 1.618079352947e+03 -8.359772242704e+03 2.849251064974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03295433e+00 -1.19880125e-01 4.12113899e-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 29 30 31 32 33 34 35 36 37 17 9 9 9 9 7 7 6 6 6 6 6 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 0.016874451 -0.043366069 -0.011125923 -0.047680859 0.018551031 -0.023660307 0.032893472 0.039393477 0.000755487 0.021658477 -0.034526226 -0.034929269 0.012735037 0.007578820 0.039643914 -0.004534651 0.006600893 -0.001956629 0.004315070 0.017057813 0.013171315 -0.006894055 0.008870800 0.006477610 -0.003892810 -0.015689609 -0.002270966 0.018548362 0.005255623 0.000761332 0.004023249 0.003586547 0.021290100 0.002385096 0.001959264 0.001322792 0.002618241 -0.005963165 -0.012563305 -0.006564168 -0.007611506 -0.000932571 0.002803363 0.000411680 0.001518902 -0.032210552 -0.010624692 0.021972373 -0.008446893 -0.017566371 0.037038416 -0.014752834 0.000769798 -0.002335880 -0.006161294 0.024789271 0.007687598 0.008745368 -0.000599695 -0.035885024 0.002493199 -0.001446139 -0.018394086 0.012803553 0.005363755 0.007500105 -0.002649371 -0.002443630 -0.013116532 0.007228076 0.000960783 -0.005423537 -0.008138637 -0.000337484 0.009255537 0.002601573 0.005899628 -0.000537377 -0.004828981 -0.006586750 -0.006054046 0.000805545 0.004233907 0.002436875 -0.001957027 0.005231867 0.003963454 -0.004759444 -0.010019812 -0.001241801 -0.005284774 0.003293600 -0.000332214 0.004560369 0.001653203 -0.000844314 -0.002317535 -0.004478524 -0.001569241 -0.006295684 -0.002557921 0.003246828 0.004711856 0.002171133 0.003991094 -0.000730128 -0.000998517 -0.005930612 0.005295338 0.001183217 -0.002930099 0.047680859 0.014156148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1623.07020505183 -1623.07022472657 -0.000019674739 -1623.07022457070 0.000000155876 -1623.07022482022 -0.000000249521 -1623.07022485008 -0.000000029863 -1623.07022485869 -0.000000008609 -1623.07022485899 -0.000000000304 -1623.07022485911 -0.000000000115 -1623.07022485914 -0.000000000028 -1623.07022486 9 1.616325870478e+03 -8.266998416561e+03 2.803922553058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708527 -24.315078 -24.314999 -24.314701 -24.269642 -14.042621 -14.001382 -10.159037 -9.994636 -9.985998 -9.976438 -9.974529 -9.963432 -9.953611 -9.940050 -9.936356 -9.936079 -9.932891 -9.932793 -9.932175 -9.923645 -9.921349 -9.920780 -9.916524 -9.187518 -7.013326 -6.999499 -6.999208 -1.199318 -1.123470 -1.122567 -1.099823 -0.898585 -0.856493 -0.818774 -0.793615 -0.772722 -0.738307 -0.721288 -0.704240 -0.694987 -0.685734 -0.656718 -0.621568 -0.611736 -0.582162 -0.568337 -0.562423 -0.547341 -0.533334 -0.529429 -0.515443 -0.507385 -0.485240 -0.469328 -0.466594 -0.457492 -0.442040 -0.438708 -0.436326 -0.428879 -0.416951 -0.407423 -0.400453 -0.400104 -0.398688 -0.395938 -0.388899 -0.385946 -0.370089 -0.366696 -0.364997 -0.363569 -0.360518 -0.357442 -0.354795 -0.347382 -0.346687 -0.335383 -0.330640 -0.322271 -0.308517 -0.303330 -0.284813 -0.275040 -0.254113 -0.251103 -0.231769 -0.222997 -0.205594 -0.192187 -0.091548 -0.063884 -0.058913 -0.044036 -0.022473 -0.006715 0.013382 0.026313 0.030544 0.049328 0.064343 0.070116 0.075029 0.092039 0.096358 0.102464 0.107208 0.113812 0.114733 0.120581 0.128495 0.130376 0.135884 0.142453 0.146724 0.153743 0.158212 0.165992 0.172436 0.177534 0.180617 0.201030 0.204591 0.209549 0.217654 0.225607 0.237270 0.241458 0.242718 0.253724 0.260883 0.265992 0.271459 0.274660 0.278653 0.284799 0.295771 0.296854 0.305459 0.310918 0.315526 0.320966 0.330538 0.335695 0.336136 0.349948 0.354366 0.357113 0.363235 0.368720 0.374859 0.377083 0.378393 0.389061 0.396136 0.399100 0.401854 0.409557 0.412053 0.419237 0.421061 0.426099 0.428035 0.442172 0.453231 0.465676 0.478680 0.485483 0.498565 0.506335 0.518028 0.520476 0.539259 0.540475 0.548437 0.558160 0.576119 0.578840 0.599837 0.605689 0.617264 0.629328 0.636397 0.647164 0.658843 0.669081 0.688136 0.691931 0.701674 0.705753 0.719848 0.744491 0.757979 0.772891 0.784787 0.799805 0.814783 0.815864 0.853020 0.869778 0.877690 0.886005 0.890865 0.902037 0.920186 0.933188 0.937634 0.939193 0.950744 0.958908 0.966934 0.982397 0.984734 0.999907 1.017986 1.024338 1.042936 1.045184 1.076089 1.090700 1.095782 1.099230 1.110423 1.118763 1.125988 1.134342 1.141601 1.153028 1.200233 1.209892 1.216025 1.232668 1.237039 1.292883 1.310833 1.345484 1.370459 1.428209 1.472891 1.491870 1.557810 1.814403 1.847393 1.943105 2.113014 5.871216 5.903199 5.905864 8.814061 22.241726 22.270210 22.392642 22.491549 22.522552 22.546625 22.552285 22.561425 22.577910 22.610312 22.630579 22.652735 22.669587 22.681354 22.687820 22.763800 22.767458 31.540920 31.563310 52.903705 52.914697 52.997907 53.023577 217.718144 137.016886 37.166878 37.166858 37.166986 37.167580 22.047458 22.045957 15.965604 15.956336 15.955896 15.956107 15.955984 15.953561 15.958306 15.953016 15.956696 15.954574 15.953236 15.952868 15.954166 15.956029 15.954327 15.954310 15.955687 21.398144 20.479066 20.497635 20.497610 3.300939 3.876783 3.875818 3.664340 1.759570 1.887174 1.867898 1.578130 2.250485 1.724310 1.778528 1.779655 1.699956 1.802939 2.102357 1.758596 2.353924 1.538707 1.597881 1.603919 1.737231 2.294433 2.495609 1.921985 1.627669 1.613243 1.539558 1.473351 1.609509 1.546522 1.564038 1.600855 1.392366 1.462827 1.382346 2.745250 3.033827 1.707210 1.566143 1.878690 2.007029 2.979838 1.916894 1.771441 1.951888 1.796130 2.544387 3.401264 1.768351 1.559814 1.820083 1.675188 1.614018 1.854192 2.132962 1.374221 2.388072 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0.17085 0.21948 0.02917 1.17434 0.81411 0.75039 0.55015 0.92771 0.78738 0.91716 0.16351 0.25091 0.03666 1.17439 0.81415 0.75326 0.52681 0.90097 0.76974 0.94188 -0.02545 0.23245 0.15261 1.17443 0.81414 0.75737 0.52979 0.92702 0.75377 0.91724 0.06232 0.23434 0.03025 0.51335 0.27241 0.51272 0.23383 0.50973 0.22827 0.50789 0.23888 0.51394 0.23930 0.50877 0.26574 0.51587 0.25394 0.50985 0.20833 0.51128 0.23104 0.51315 0.22572 0.50949 0.23521 0.51483 0.25052 0.51481 0.24935 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 34 35 36 37 Cl F F F F N N C C C C C 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 -0.054011 -0.166696 -0.160185 -0.157840 -0.180730 -0.250936 0.018206 -0.377209 0.346430 0.210256 -0.489642 -0.529927 -0.018906 -0.361905 -0.318833 0.178072 0.437526 -0.238597 -0.134929 0.171800 -0.319901 -0.372320 -0.240817 -0.200678 0.214241 0.253444 0.261998 0.253227 0.246755 0.225499 0.230185 0.281824 0.257683 0.261124 0.255296 0.234649 0.235845 0.00000 -1.16307231e+00 -2.63106463e-01 2.18943844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9562 -0.6687 0.5565 3.0816 -125.7260 -157.9251 -141.6282 5.4216 -18.3025 2.4058 16.0337 -16.1653 0.1316 5.4216 -18.3025 2.4058 10.4143 124.4844 -11.0339 -16.9638 25.3498 -16.0845 2.4930 43.2229 10.2240 -30.8266 -4589.9915 -4167.4760 -1541.1367 279.1316 -104.1896 181.1214 18.2420 15.0814 7.0512 -1503.7584 -1139.8716 -960.9724 18.2634 19.9137 34.4433 0 -1623.0702249 5.029E-9 1.957E-5 11.9206988,-12.0185151,0.0978163,4.0308588,-13.6074816,1.7886322 C01 [X(C17H13Cl1F4N2)] -1.1630723 -0.2631065 0.2189438 @ 0.000020103 -0.000039726 -0.000000960 0.000016532 -0.000014278 0.000000888 -0.000036106 -0.000068745 -0.000024671 -0.000035717 0.000013371 0.000024462 0.000009343 0.000009798 0.000040549 0.000009400 -0.000010757 -0.000026977 -0.000006643 -0.000000306 0.000000687 0.000004070 0.000000511 0.000018603 -0.000004386 -0.000007041 0.000004189 -0.000003777 -0.000009814 -0.000005173 0.000006936 0.000017737 -0.000034829 -0.000008176 0.000007573 0.000004199 -0.000015175 0.000007660 -0.000034401 -0.000000590 0.000024674 0.000019931 0.000023390 -0.000002245 0.000008535 0.000036923 0.000009608 0.000029583 0.000060570 0.000057643 -0.000012045 0.000016139 -0.000033908 -0.000006691 -0.000042162 0.000061139 0.000026387 -0.000032111 -0.000008639 -0.000053039 -0.000016385 -0.000012670 -0.000003119 0.000005278 0.000000023 0.000000015 -0.000006320 -0.000006784 0.000003391 0.000011920 0.000002369 0.000006971 -0.000001060 0.000004165 -0.000006375 -0.000005499 0.000006094 -0.000011519 0.000001495 -0.000016574 0.000005632 -0.000007124 -0.000004945 0.000000539 -0.000001539 0.000007193 0.000001107 -0.000004738 0.000011019 0.000005670 -0.000005941 0.000004206 0.000002574 -0.000000559 0.000000345 0.000008311 0.000000068 0.000002443 0.000009640 0.000008250 0.000002154 -0.000003042 -0.000000627 0.000001306 0.000002197 0.000004729 -0.000008145 -0.000000360 -0.000000514 -0.000006455 -0.000000860 343.6419127999998 AuxInfo=1/0/N:23,24,21,22,18,14,12,8,15,11,19,16,10,20,9,13,17,1,5,2,3,4,7,6/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2/rA:37ClFFFFNN2CC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s6;s7s8;s7s10;s9;s10;s13;s2s3s4s11;s14;s1s15s18;s5s16;s16;s20;s21;s22s23;s8;s8;s11;s11;s12;s12;s14;s15;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000036834 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13ClF4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.6419127999998 0 1 AuxInfo=1/0/N:23,24,21,22,18,14,12,8,15,11,19,16,10,20,9,13,17,1,5,2,3,4,7,6/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2/rA:37ClFFFFNN2CC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s6;s7s8;s7s10;s9;s10;s13;s2s3s4s11;s14;s1s15s18;s5s16;s16;s20;s21;s22s23;s8;s8;s11;s11;s12;s12;s14;s15;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3377.inp" -scrdir="/scratch/" chk=000036834-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 000036834 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 35 19 19 19 19 14 14 12 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 1 2 2 0 0 0 0 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 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 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| 0.000292 0.000069 0.025936 0.006544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.027375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2223.6797922275 274 640 274 91 91 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 37 37 37 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 0 0 0 0 343.6419127999998 AuxInfo=1/0/N:23,24,21,22,18,14,12,8,15,11,19,16,10,20,9,13,17,1,5,2,3,4,7,6/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2/rA:37ClFFFFNN2CC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s6;s7s8;s7s10;s9;s10;s13;s2s3s4s11;s14;s1s15s18;s5s16;s16;s20;s21;s22s23;s8;s8;s11;s11;s12;s12;s14;s15;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.471202 0.000000 8.365121 2.273343 0.000000 6.721353 2.275085 2.267371 0.000000 6.829144 8.590302 6.786151 6.778099 0.000000 6.085450 3.730249 2.987486 2.948675 5.797002 0.000000 6.403688 6.099521 4.358390 4.681538 2.915559 3.043879 0.000000 7.066110 4.553472 3.214214 4.015152 5.397568 1.490140 2.485029 0.000000 4.662739 4.603546 4.090490 3.297972 5.440402 1.424272 3.129816 2.570398 0.000000 4.126530 5.585529 4.694199 3.838053 4.200013 2.503517 2.493923 3.189296 1.438197 0.000000 6.894292 2.436726 2.467282 2.458137 7.082520 1.454532 4.344300 2.488892 2.499738 3.720871 0.000000 6.666084 5.926591 4.397013 4.955706 4.172297 2.511637 1.482269 1.535373 2.882726 2.849619 3.838108 0.000000 5.296256 5.928231 4.482269 4.148948 2.936341 2.993560 1.312700 3.084872 2.573905 1.502407 4.260720 2.390225 0.000000 4.102891 4.947365 5.044776 3.886369 6.625132 2.464918 4.506349 3.729070 1.425000 2.456232 2.995867 4.127084 3.855013 0.000000 2.795160 6.630336 5.974872 4.754092 4.523998 3.786171 3.640751 4.561100 2.469325 1.420416 4.877177 4.074679 2.510411 2.809992 0.000000 5.545366 6.588778 5.097107 4.552437 2.442526 4.264008 2.410187 4.432885 3.787448 2.564020 5.342518 3.773370 1.497555 4.934923 3.023293 0.000000 7.506306 1.420171 1.414212 1.413160 7.190043 2.495095 4.690615 3.336612 3.399266 4.268945 1.541288 4.602054 4.518678 4.036798 5.409801 5.238890 0.000000 2.796334 6.099252 6.248896 4.791679 6.836195 3.765769 5.230362 4.955236 2.477098 2.850556 4.351727 5.054604 4.352036 1.406938 2.447840 5.189825 5.226261 0.000000 1.823124 6.842232 6.632002 5.156797 5.898950 4.262539 4.860661 5.273774 2.839615 2.449937 5.119961 5.013212 3.807422 2.422513 1.401937 4.377337 5.801561 1.408581 0.000000 6.361151 7.868660 6.188247 5.884486 1.405231 5.485923 3.017357 5.386821 5.061649 3.775651 6.629233 4.456038 2.561228 6.217591 4.050033 1.416033 6.515321 6.388217 5.429989 0.000000 5.502086 6.218208 5.019823 4.009047 3.713355 4.630614 3.578645 5.137896 4.109031 3.072292 5.412980 4.828744 2.530246 5.063804 3.328350 1.421940 5.013319 5.223587 4.456973 2.417180 0.000000 7.060656 8.690250 7.044036 6.629104 2.396698 6.698921 4.367560 6.675615 6.258052 4.966132 7.728737 5.830037 3.860819 7.347269 5.058830 2.479257 7.414262 7.409112 6.363890 1.405217 2.823802 0.000000 6.290605 7.204424 6.022259 5.008848 4.200719 6.006576 4.771937 6.470443 5.504501 4.445542 6.697797 6.120098 3.834163 6.388029 4.493860 2.470415 6.112999 6.420510 5.547465 2.796750 1.410369 2.447479 0.000000 7.029790 8.387425 6.962805 6.248365 3.690488 6.915087 5.090326 7.138875 6.439698 5.234524 7.752526 6.542466 4.354867 7.417587 5.242645 2.858525 7.232116 7.421514 6.413881 2.425989 2.446125 1.412260 1.414775 0.000000 7.649298 4.881949 3.830412 4.782084 6.295209 2.134509 3.435409 1.113977 3.221200 4.048989 2.782921 2.172029 4.105800 4.095064 5.334725 5.504161 3.880345 5.372255 5.874667 6.413394 6.232896 7.730445 7.577158 8.239303 0.000000 7.854520 4.257996 2.510589 3.856070 5.479683 2.131631 2.672418 1.105767 3.341321 3.820531 2.720173 2.160693 3.393526 4.566032 5.239094 4.505548 3.080267 5.803167 6.062971 5.388544 5.122044 6.571796 6.347141 6.983389 1.795417 0.000000 6.519169 2.601063 3.362975 2.705413 7.753648 2.134530 5.127570 3.395916 2.649456 3.987955 1.101906 4.617989 4.840415 2.583411 4.903142 5.883968 2.125632 3.854731 4.842653 7.236829 5.816405 8.306539 7.084962 8.234974 3.580047 3.785807 0.000000 7.831503 2.650618 2.697385 3.370059 7.696512 2.121254 4.835229 2.578865 3.358382 4.596938 1.106561 4.082226 5.009446 3.811883 5.807569 6.172059 2.140044 5.209200 6.048552 7.376980 6.361600 8.518827 7.642027 8.629816 2.466852 2.706174 1.781477 0.000000 7.640431 6.626990 4.947725 5.853863 4.393267 3.441428 2.103623 2.151114 3.963606 3.919882 4.631543 1.103409 3.275481 5.159604 5.085030 4.506236 5.362095 6.093684 6.042680 4.931986 5.661288 6.275099 6.867048 7.129213 2.430673 2.497239 5.482664 4.664040 0.000000 5.983932 6.424722 5.187237 5.404744 4.449538 2.740357 2.163023 2.174756 2.680867 2.654858 4.133641 1.111675 2.659593 3.675725 3.636016 4.104652 5.132033 4.444887 4.408750 4.802491 5.164653 6.204781 6.491405 6.933413 2.531917 3.081835 4.697091 4.431838 1.793182 0.000000 4.949322 4.639565 5.107941 4.096208 7.575916 2.692695 5.238397 3.950006 2.186041 3.453806 2.768113 4.639158 4.752288 1.095264 3.904692 5.893599 3.977874 2.153244 3.407216 7.195784 5.986958 8.340189 7.309708 8.386718 4.068815 4.769212 2.082392 3.392126 5.588375 4.226347 0.000000 2.924765 7.467960 6.628764 5.453557 3.956893 4.672794 3.849466 5.272572 3.458209 2.175489 5.815463 4.556664 2.693789 3.903914 1.093964 2.735854 6.209368 3.437546 2.170012 3.466637 3.105379 4.335911 4.048091 4.582050 6.110410 5.858423 5.920935 6.744024 5.468836 4.176340 4.998623 0.000000 2.930936 6.626032 7.067788 5.523379 7.885815 4.641307 6.306121 5.863337 3.466303 3.944308 5.023842 6.043178 5.445675 2.177711 3.438985 6.251185 5.931257 1.093794 2.179954 7.437550 6.204379 8.416104 7.337232 8.370453 6.159322 6.731910 4.337045 5.812064 7.053666 5.376079 2.481782 4.340677 0.000000 5.200941 5.347755 4.465948 3.085192 4.603445 4.075613 3.825455 4.857049 3.539265 2.798032 4.662857 4.840329 2.717116 4.353152 3.125686 2.169905 4.218669 4.572063 4.024690 3.410287 1.095354 3.919127 2.176176 3.439375 5.913485 4.887005 4.944625 5.678763 5.783262 5.133694 5.201813 3.228248 5.503714 0.000000 7.838832 9.697972 7.957420 7.681943 2.596988 7.616431 5.057143 7.457926 7.199784 5.884633 8.696091 6.489023 4.723142 8.304685 5.939054 3.455531 8.411013 8.341890 7.246733 2.162631 3.917247 1.093922 3.450873 2.195360 8.474411 7.337392 9.311827 9.437682 6.794493 6.855936 9.306097 5.140636 9.344828 5.012540 0.000000 6.593798 7.219616 6.295328 5.052946 5.295260 6.526530 5.686200 7.146133 6.027018 5.112315 7.026614 6.966883 4.702138 6.770391 5.090670 3.456687 6.287851 6.752312 5.959088 3.891308 2.173369 3.440629 1.094583 2.181222 8.242757 6.989731 7.314304 8.006080 7.764156 7.335034 7.632258 4.727681 7.580270 2.503385 4.362099 0.000000 7.807630 9.219763 7.836830 7.099388 4.567478 7.968955 6.158380 8.202103 7.497094 6.302553 8.747976 7.619684 5.449653 8.433854 6.234626 3.953480 8.133782 8.380655 7.343674 3.419257 3.440864 2.173330 2.183825 1.094968 9.305877 7.998734 9.212994 9.630042 8.174202 8.022194 9.398861 5.525119 9.290953 4.347732 2.530588 2.519755 0.000000 C17H13ClF4N2 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 0 0 0 0 343.6419127999998 AuxInfo=1/0/N:23,24,21,22,18,14,12,8,15,11,19,16,10,20,9,13,17,1,5,2,3,4,7,6/E:(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2/rA:37ClFFFFNN2CC3C3CCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s6;s7s8;s7s10;s9;s10;s13;s2s3s4s11;s14;s1s15s18;s5s16;s16;s20;s21;s22s23;s8;s8;s11;s11;s12;s12;s14;s15;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2272035 0.1782564 0.1331660 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= 15225 NPrTT= 78357 LenC2= 13139 LenP2D= 41689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.55D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1622.75490694643 -1622.79461115593 -0.039704209495 -1623.02922982194 -0.234618666010 -1623.03856545617 -0.009335634230 -1623.06517141917 -0.026605962999 -1623.06989305293 -0.004721633763 -1623.07015102930 -0.000257976365 -1623.07017570062 -0.000024671324 -1623.07018073575 -0.000005035133 -1623.07019964895 -0.000018913194 -1623.07019967264 -0.000000023688 -1623.07019995328 -0.000000280648 -1623.07020030068 -0.000000347397 -1623.07020031865 -0.000000017974 -1623.07020031989 -0.000000001237 -1623.07020032012 -0.000000000224 -1623.07020032009 0.000000000025 -1623.07020032013 -0.000000000040 -1623.07020032 18 1.616326201031e+03 -8.266999207777e+03 2.803923014198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131113. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.68D+02 7.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.03D+02 2.10D+00. 111 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.45D-01 1.01D-01. 111 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.70D-04 1.92D-03. 98 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.09D-07 2.23D-05. 17 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.11D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.65D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 562 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.943 8.854 213.695 27.087 -19.297 177.025 437.002 10.905 389.522 48.097 -73.293 352.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4406.200S Thu May 4 20:51:21 2017 -100.70852 -24.31508 -24.31501 -24.31470 -24.26964 -14.04261 -14.00138 -10.15904 -9.99462 -9.98600 -9.97642 -9.97452 -9.96343 -9.95361 -9.94004 -9.93635 -9.93607 -9.93288 -9.93279 -9.93217 -9.92364 -9.92135 -9.92078 -9.91652 -9.18751 -7.01332 -6.99950 -6.99920 -1.19932 -1.12347 -1.12257 -1.09982 -0.89858 -0.85649 -0.81877 -0.79361 -0.77272 -0.73831 -0.72129 -0.70424 -0.69498 -0.68573 -0.65672 -0.62157 -0.61174 -0.58216 -0.56833 -0.56242 -0.54734 -0.53334 -0.52943 -0.51544 -0.50738 -0.48524 -0.46932 -0.46659 -0.45749 -0.44204 -0.43871 -0.43632 -0.42888 -0.41695 -0.40742 -0.40045 -0.40011 -0.39869 -0.39593 -0.38890 -0.38594 -0.37009 -0.36669 -0.36499 -0.36356 -0.36051 -0.35744 -0.35480 -0.34738 -0.34668 -0.33538 -0.33064 -0.32226 -0.30852 -0.30333 -0.28481 -0.27504 -0.25412 -0.25110 -0.23177 -0.22299 -0.20560 -0.19219 -0.09155 -0.06388 -0.05891 -0.04403 -0.02246 -0.00671 0.01338 0.02631 0.03054 0.04934 0.06435 0.07013 0.07503 0.09204 0.09634 0.10248 0.10723 0.11382 0.11474 0.12059 0.12850 0.13038 0.13589 0.14246 0.14673 0.15375 0.15821 0.16600 0.17240 0.17754 0.18063 0.20104 0.20458 0.20951 0.21767 0.22562 0.23726 0.24146 0.24276 0.25374 0.26088 0.26604 0.27149 0.27470 0.27868 0.28486 0.29579 0.29686 0.30546 0.31098 0.31554 0.32096 0.33056 0.33570 0.33614 0.34995 0.35439 0.35712 0.36329 0.36875 0.37486 0.37711 0.37842 0.38910 0.39615 0.39913 0.40188 0.40960 0.41207 0.41928 0.42109 0.42612 0.42808 0.44222 0.45326 0.46575 0.47867 0.48548 0.49859 0.50634 0.51803 0.52044 0.53926 0.54053 0.54843 0.55816 0.57609 0.57884 0.59983 0.60569 0.61725 0.62935 0.63637 0.64716 0.65883 0.66908 0.68814 0.69192 0.70168 0.70575 0.71984 0.74446 0.75797 0.77289 0.78479 0.79980 0.81478 0.81585 0.85302 0.86980 0.87770 0.88598 0.89087 0.90204 0.92017 0.93320 0.93764 0.93918 0.95075 0.95894 0.96696 0.98240 0.98474 0.99991 1.01802 1.02431 1.04293 1.04520 1.07611 1.09070 1.09577 1.09926 1.11043 1.11878 1.12598 1.13432 1.14161 1.15300 1.20021 1.20990 1.21603 1.23267 1.23707 1.29286 1.31083 1.34552 1.37053 1.42825 1.47289 1.49190 1.55776 1.81440 1.84745 1.94311 2.11303 5.87123 5.90319 5.90586 8.81407 22.24173 22.27021 22.39265 22.49155 22.52256 22.54663 22.55229 22.56143 22.57792 22.61031 22.63059 22.65274 22.66960 22.68136 22.68783 22.76380 22.76747 31.54093 31.56332 52.90370 52.91470 52.99791 53.02357 217.71815 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 34 35 36 37 Cl F F F F N N C C C C C 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 -0.053956 -0.166696 -0.160190 -0.157874 -0.180738 -0.250844 0.018142 -0.377611 0.346633 0.210213 -0.489703 -0.529598 -0.018866 -0.361790 -0.318788 0.178220 0.437598 -0.238583 -0.135077 0.171673 -0.319978 -0.372341 -0.240730 -0.200699 0.214292 0.253478 0.261995 0.253244 0.246709 0.225396 0.230095 0.281810 0.257667 0.261132 0.255295 0.234622 0.235846 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 24 Cl F F F F N N C C C C C C C C C C C C C C C C C -0.053956 -0.166696 -0.160190 -0.157874 -0.180738 -0.250844 0.018142 0.090159 0.346633 0.210213 0.025536 -0.057492 -0.018866 -0.131695 -0.036978 0.178220 0.437598 0.019085 -0.135077 0.171673 -0.058846 -0.117046 -0.006108 0.035147 0.00000 1.03250398e+00 6.02426412e-01 2.02330282e-01 2.38942971e+02 8.85376148e+00 2.13694706e+02 2.70870064e+01 -1.92974460e+01 1.77024718e+02 -6.7307 -5.2622 -0.0019 -0.0017 -0.0017 8.6854 21.4841 27.5164 31.0723 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 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|A|A|A|A|A|A|A|A|A|A|A|A 21.3083 27.4062 31.0275 42.0946 54.0633 70.0754 87.9476 116.2021 137.0681 146.6541 169.5034 205.3046 216.7715 230.1979 250.9636 285.2956 299.2751 314.5980 329.8340 348.0451 390.9387 406.4954 409.1227 423.3242 445.6481 457.4666 463.2682 489.5095 496.3021 521.9760 537.0272 559.5807 577.1328 583.7352 637.7564 645.0060 677.3344 695.9870 740.1761 744.8295 754.8300 767.9831 775.5923 803.9824 816.5503 852.6277 865.4715 875.0596 896.1121 916.1373 942.5922 946.5216 954.8610 986.0614 1013.4401 1018.0135 1036.6254 1051.4688 1072.0482 1079.2387 1096.2178 1111.6155 1132.0377 1164.7626 1172.3731 1177.5955 1193.4569 1195.3133 1208.6308 1251.1591 1263.8822 1265.3325 1275.6987 1294.2538 1325.9929 1342.5412 1362.2066 1372.5321 1376.0080 1379.3348 1409.3196 1431.6401 1441.6200 1464.9796 1476.6405 1479.9692 1494.9978 1554.8673 1578.0643 1590.3196 1596.0448 1615.4926 2919.6803 2953.5817 3009.8617 3032.5063 3063.6032 3090.2028 3137.6288 3138.7478 3148.3721 3161.7057 3165.0377 3171.1175 3179.0413 8.9615 8.8490 9.8273 13.5508 7.5658 5.4608 6.4650 4.5269 4.2968 7.2427 4.6345 7.3367 7.3491 9.0075 5.6758 8.7520 5.3445 4.8173 4.6589 4.1547 4.3523 3.8450 5.5165 4.8369 4.8203 6.2184 7.0986 4.8982 3.7545 4.4728 5.5841 5.7457 4.9430 3.8696 5.9731 4.4950 5.9273 5.1985 4.3331 6.3759 4.1002 1.4576 4.1095 5.6771 1.5686 2.4768 1.5525 2.5195 1.4811 2.9117 1.4962 2.0140 1.9974 1.3295 8.2439 2.8549 2.1533 2.8334 2.7785 2.7553 2.3183 2.0784 2.0074 1.6574 1.2469 4.8823 2.7231 3.5187 1.3033 1.4984 1.5322 1.4741 1.4880 2.6053 1.4472 1.3155 8.2296 1.6546 3.3340 2.8350 1.9918 2.3365 1.1202 1.7629 1.0960 2.6622 1.4260 7.5842 6.9263 8.0238 7.3848 7.2692 1.0690 1.0683 1.0642 1.0912 1.0944 1.0985 1.0862 1.0884 1.0908 1.0922 1.0953 1.0962 1.0995 0.0024 0.0039 0.0056 0.0141 0.0130 0.0158 0.0295 0.0360 0.0476 0.0918 0.0785 0.1822 0.2035 0.2812 0.2106 0.4197 0.2820 0.2809 0.2986 0.2965 0.3919 0.3743 0.5440 0.5107 0.5640 0.7667 0.8976 0.6915 0.5449 0.7180 0.9488 1.0600 0.9700 0.7769 1.4314 1.1018 1.6022 1.4837 1.3987 2.0840 1.3764 0.5065 1.4565 2.1621 0.6162 1.0608 0.6851 1.1367 0.7007 1.4399 0.7832 1.0631 1.0730 0.7617 4.9886 1.7432 1.3633 1.8456 1.8814 1.8908 1.6414 1.5132 1.5157 1.3248 1.0097 3.9891 2.2852 2.9621 1.1217 1.3820 1.4420 1.3906 1.4268 2.5713 1.4992 1.3970 8.9974 1.8365 3.7193 3.1779 2.3308 2.8215 1.3716 2.2291 1.4080 3.4356 1.8778 10.8030 10.1625 11.9563 11.0836 11.1776 5.3692 5.4909 5.6801 5.9122 6.0517 6.1803 6.3005 6.3177 6.3706 6.4327 6.4647 6.4949 6.5469 0.3528 1.7741 0.3192 0.0505 1.4996 1.2431 0.1739 5.8374 2.4398 0.8791 2.2156 1.2994 0.1336 0.3048 2.9206 1.3907 4.4182 2.0825 0.7762 5.9482 2.0425 0.4970 4.7487 1.2894 4.4244 0.5194 9.9811 1.9320 8.3928 20.5808 0.1562 6.2857 25.1339 9.5321 13.3920 1.7123 0.3560 4.6676 7.0857 13.1310 8.6559 114.4813 16.7074 30.5900 25.4366 4.3727 1.2099 6.1942 16.8330 78.4792 4.8355 10.8234 9.6778 0.1770 255.6989 9.3887 7.0887 36.0572 54.0932 15.5357 52.2266 23.8077 1.8186 4.0922 18.0128 129.8977 47.8102 37.6818 3.0523 41.5975 7.6186 44.2726 24.6697 45.5035 56.2625 11.6947 5.1853 7.8103 2.5415 20.4094 6.0735 22.4347 14.0190 96.2085 7.1987 36.8000 107.1861 20.6549 19.2451 49.6543 49.0916 20.8456 106.1052 49.7460 33.3352 17.8119 41.3518 3.0723 0.5432 13.9553 9.6634 0.4545 13.5896 4.8137 11.0587 17 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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