Gaussian 09 GINC-KIMIK2021 CBGUSER 000218862 EM64L-G09RevD.01 28-Nov-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 312.12089999999984 0 1 AuxInfo=1/0/N:9,7,12,16,18,15,6,8,13,11,10,17,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s14;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3973.inp" -scrdir="/scratch/" chk=000218862.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 000218862 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 79 32 16 14 14 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 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 2 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 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 17 10 11 13 14 6 8 10 14 17 7 19 20 9 21 22 11 23 24 12 25 26 27 28 29 30 13 31 32 33 34 15 16 35 18 36 18 37 1.8744 1.8564 1.8232 1.4801 1.352 1.5003 1.4963 1.4712 1.3718 1.3467 1.5383 1.1117 1.1118 1.5332 1.1092 1.1071 1.5336 1.1152 1.1091 1.5327 1.1082 1.1083 1.1098 1.1053 1.103 1.1028 1.5239 1.1095 1.1093 1.1028 1.1028 1.4188 1.3894 1.0866 1.4082 1.0918 1.3922 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 10 13 6 6 8 14 4 4 4 7 7 19 6 6 6 9 9 21 4 4 4 11 11 23 7 7 7 12 12 25 2 2 2 4 4 27 2 2 2 8 8 29 9 9 9 13 13 31 3 3 3 12 12 33 3 3 5 14 14 16 15 15 18 1 1 5 16 16 17 2 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 8 10 10 17 7 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 5 15 15 16 35 35 18 36 36 5 18 18 17 37 37 94.2102 117.4639 112.5556 113.098 107.8971 116.0066 108.7236 112.8835 108.6229 110.5798 109.4526 106.5054 110.9189 109.4475 110.2735 110.4617 110.1813 105.4179 111.3622 106.7467 110.3459 110.3696 111.5424 106.2403 111.0064 109.9367 109.9535 109.9084 109.9548 105.9581 107.0606 108.4922 109.4206 109.4014 113.6665 108.6818 105.3556 109.3041 109.6353 112.554 112.3332 107.6152 110.6398 110.6664 110.7026 109.7855 109.7627 105.1462 102.1272 108.0296 108.0784 113.9375 113.9231 110.1371 120.0535 116.6791 123.2674 117.688 119.8023 122.5097 120.5138 120.0665 119.4197 107.2933 126.9303 125.7764 116.7478 121.5087 121.7436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 14 14 14 13 13 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 17 17 14 14 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 31 31 31 32 32 32 3 3 5 5 14 14 35 35 15 15 36 36 1 1 5 5 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 11 13 13 13 14 14 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 14 14 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 27 28 8 29 30 12 33 34 5 15 7 19 20 7 19 20 11 23 24 11 23 24 2 27 28 2 27 28 3 15 1 18 9 21 22 9 21 22 9 21 22 12 25 26 12 25 26 12 25 26 2 29 30 2 29 30 2 29 30 13 31 32 13 31 32 13 31 32 3 33 34 3 33 34 3 33 34 16 35 16 35 18 36 18 36 17 37 17 37 16 37 16 37 -17.1517 100.8195 -140.7534 -5.0911 116.0829 -126.1798 -179.7663 59.8112 -59.3387 0.0521 -179.9535 158.0914 -78.8212 39.0604 -79.2993 43.7881 161.6698 84.4837 -154.9856 -39.9571 -41.0042 79.5265 -165.4451 -90.3505 152.2734 30.5963 34.8153 -82.5608 155.7621 179.9997 0.0056 -179.9995 -0.0007 -176.0129 -53.8819 61.6484 59.5265 -178.3424 -62.8121 -57.5034 64.6277 -179.842 -179.9452 58.2319 -58.0524 58.5169 -63.306 -179.5904 -57.5529 -179.3758 64.3398 26.6203 -92.4094 145.9308 -91.7562 149.2141 27.5544 150.3848 31.3551 -90.3047 -179.6534 -57.7377 58.4351 -57.814 64.1018 -179.7254 58.4546 -179.6296 -63.4568 -179.5924 -63.3766 64.1405 57.9759 174.1917 -58.2911 -57.1305 59.0852 -173.3976 179.9984 0.0015 -0.0074 179.9958 0.004 -179.995 -179.9992 0.0018 0.0005 -179.9945 179.9994 0.0044 179.9963 -0.0087 -0.0023 179.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11175 NPrTT= 54704 LenC2= 8818 LenP2D= 27474. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.57D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00309 0.00334 0.00387 0.00444 0.00462 0.00634 0.00891 0.01931 0.02025 0.02035 0.02077 0.02113 0.02141 0.02238 0.02273 0.02322 0.02638 0.03335 0.03523 0.03537 0.03655 0.03999 0.04614 0.04709 0.04812 0.04886 0.05068 0.05357 0.05389 0.05477 0.05612 0.05984 0.06658 0.08184 0.08252 0.08270 0.08852 0.09016 0.09483 0.10112 0.10547 0.10877 0.11112 0.11616 0.12076 0.12127 0.12170 0.12724 0.13165 0.13456 0.15771 0.16001 0.16015 0.16127 0.17015 0.17969 0.20794 0.20999 0.21899 0.21910 0.22048 0.22334 0.22722 0.23846 0.24132 0.24810 0.24988 0.25656 0.26979 0.28707 0.28940 0.29165 0.29491 0.30462 0.32112 0.32228 0.32417 0.32547 0.32580 0.32661 0.32675 0.32706 0.32728 0.32780 0.32793 0.32961 0.33159 0.33326 0.33367 0.33371 0.33437 0.33704 0.34601 0.34975 0.35220 0.35345 0.35736 0.40550 0.42785 0.45178 0.45903 0.50052 0.53182 0.55683 RFO step: Lambda=-2.53657800D-07. 1 2 3 0.00137239 0.00000101 0.00000000 0.00000138 0.00000123 0.00000123 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 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 A68 A69 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 3.73982 3.77775 3.58466 2.81836 2.60791 2.82060 2.80202 2.72556 2.57013 2.53183 2.91313 2.10844 2.09066 2.92050 2.09192 2.09455 2.96392 2.08918 2.08516 2.92251 2.09722 2.09749 2.07772 2.07451 2.08307 2.08137 2.88870 2.09180 2.09179 2.09002 2.08985 2.68406 2.65816 2.06366 2.68405 2.06860 2.65967 2.06164 1.54678 2.04768 1.99420 2.00701 1.86254 2.06159 1.96314 1.93816 1.87074 1.91296 1.89981 1.87618 1.95542 1.89765 1.92096 1.92423 1.90145 1.86185 1.90856 1.89093 1.92248 1.90120 1.94828 1.89132 1.96017 1.90908 1.91013 1.91322 1.91117 1.85723 1.85906 1.83583 1.88134 1.95180 1.97872 1.94752 1.85330 1.89462 1.90383 1.95072 1.94447 1.91488 1.94793 1.91956 1.91703 1.90605 1.90465 1.86676 1.85931 1.89723 1.89754 1.96101 1.96132 1.88570 2.08698 2.05524 2.14097 2.05300 2.09071 2.13947 2.10130 2.09472 2.08716 2.03615 2.06909 2.17795 2.03155 2.13182 2.11981 -0.36722 1.70693 -2.49630 -0.11584 1.98404 -2.21325 3.13512 1.01819 -1.03059 0.00508 -3.13663 2.81440 -1.31763 0.72692 -1.30582 0.84533 2.88988 1.33471 -2.87850 -0.81249 -0.90384 1.16614 -3.05103 -1.46224 2.82429 0.60393 0.76880 -1.22785 2.83498 -3.14104 0.00067 -3.14009 0.00035 -3.09716 -0.96599 1.06754 1.02085 -3.13117 -1.09764 -1.02665 1.10452 3.13805 -3.10113 1.05372 -0.97467 1.06613 -1.06220 -3.09060 -0.97146 -3.09979 1.15500 0.58107 -1.48205 2.65189 -1.48250 2.73757 0.58832 2.71286 0.64974 -1.49950 -3.13139 -1.01306 1.03698 -1.00542 1.11291 -3.12024 1.02593 -3.13892 -1.08889 -3.12980 -1.05406 1.07709 1.02723 3.10297 -1.04906 -1.00780 1.06794 -3.08410 3.14067 -0.00034 -0.00105 3.14113 0.00043 -3.14110 3.14142 -0.00011 0.00048 -3.14111 -3.14118 0.00042 3.13951 -0.00209 -0.00092 3.14067 0.00002 -0.00003 -0.00004 0.00003 0.00012 -0.00009 -0.00006 -0.00001 -0.00009 0.00011 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00014 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00003 0.00000 0.00007 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00007 0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00008 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00094 -0.00006 0.00009 0.00000 -0.00005 0.00004 0.00034 -0.00001 0.00023 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00008 -0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00008 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00002 0.00002 0.00005 0.00000 -0.00006 0.00004 0.00013 0.00007 0.00006 -0.00028 -0.00006 -0.00005 -0.00005 -0.00018 0.00012 0.00003 0.00008 0.00001 0.00002 -0.00005 -0.00006 0.00007 0.00000 0.00002 0.00006 0.00002 -0.00017 0.00014 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00016 0.00057 0.00017 -0.00019 -0.00037 -0.00023 0.00003 0.00000 0.00007 -0.00002 0.00001 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-0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00043 -0.00027 0.00004 0.00017 -0.00014 -0.00015 -0.00022 -0.00019 0.00010 0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00042 -0.00001 -0.00007 0.00000 0.00001 0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00007 -0.00004 -0.00002 0.00002 0.00005 0.00010 -0.00007 -0.00002 0.00013 -0.00001 -0.00009 0.00000 -0.00015 -0.00011 -0.00002 0.00002 -0.00010 -0.00015 -0.00001 0.00004 -0.00006 -0.00002 -0.00002 0.00007 -0.00022 0.00008 0.00014 -0.00003 -0.00003 0.00006 -0.00010 0.00003 -0.00004 -0.00001 -0.00015 0.00028 0.00013 -0.00009 -0.00005 -0.00002 0.00000 0.00002 0.00007 -0.00024 0.00006 -0.00009 0.00003 0.00015 0.00007 0.00016 0.00014 -0.00013 -0.00020 -0.00002 -0.00017 -0.00001 0.00001 0.00002 0.00006 0.00010 0.00009 -0.00001 0.00006 -0.00003 0.00002 -0.00012 0.00004 -0.00021 0.00017 -0.00002 -0.00013 0.00015 -0.00013 0.00017 -0.00004 0.00019 -0.00023 0.00004 0.00008 -0.00009 0.00001 -0.00007 -0.00025 -0.00018 -0.00006 -0.00009 0.00006 0.00020 0.00019 0.00030 0.00002 0.00016 0.00135 0.00135 0.00142 0.00121 0.00121 0.00128 -0.00026 -0.00031 0.00003 -0.00019 -0.00024 0.00010 0.00030 0.00059 0.00044 0.00020 0.00049 0.00034 0.00001 -0.00014 -0.00006 0.00016 0.00101 0.00089 0.00109 0.00098 0.00086 0.00106 0.00092 0.00080 0.00100 0.00045 0.00044 0.00050 0.00051 0.00051 0.00056 0.00046 0.00046 0.00051 0.00018 0.00002 0.00029 0.00021 0.00005 0.00032 -0.00004 -0.00020 0.00007 0.00054 0.00045 0.00057 0.00051 0.00041 0.00053 0.00052 0.00042 0.00055 0.00038 0.00041 0.00024 0.00049 0.00052 0.00036 0.00032 0.00035 0.00019 -0.00005 -0.00005 0.00010 0.00011 -0.00007 0.00002 -0.00007 0.00001 0.00008 0.00008 -0.00001 -0.00001 0.00010 0.00010 -0.00013 -0.00013 -0.00002 -0.00051 -0.00033 0.00013 0.00017 -0.00019 -0.00011 0.00012 -0.00020 0.00033 0.00002 0.00004 0.00000 0.00005 -0.00002 0.00002 0.00050 -0.00007 -0.00005 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00004 0.00015 -0.00009 0.00000 0.00019 -0.00001 -0.00015 0.00003 -0.00002 -0.00005 0.00004 -0.00025 -0.00017 -0.00020 -0.00007 -0.00014 0.00006 0.00002 0.00006 0.00008 -0.00020 0.00003 0.00008 0.00004 -0.00002 0.00008 -0.00004 0.00005 -0.00020 0.00013 -0.00016 0.00024 0.00017 -0.00011 -0.00006 -0.00001 -0.00001 0.00000 0.00023 0.00033 0.00023 -0.00027 -0.00034 -0.00008 0.00010 0.00017 0.00022 -0.00015 -0.00019 -0.00010 -0.00017 -0.00002 0.00001 0.00003 0.00003 0.00012 0.00014 -0.00004 0.00002 -0.00001 0.00005 -0.00015 0.00006 -0.00028 0.00022 -0.00002 -0.00014 0.00016 -0.00015 0.00022 -0.00007 0.00025 -0.00025 0.00000 0.00015 -0.00014 -0.00001 -0.00036 -0.00040 -0.00021 0.00041 0.00037 0.00047 0.00005 0.00001 0.00020 -0.00010 0.00003 0.00150 0.00137 0.00142 0.00108 0.00095 0.00101 -0.00011 0.00006 0.00026 0.00034 0.00050 0.00071 0.00047 0.00008 0.00070 0.00019 -0.00020 0.00042 0.00003 -0.00011 -0.00008 0.00013 0.00047 0.00041 0.00058 0.00068 0.00062 0.00079 0.00055 0.00049 0.00065 0.00021 0.00018 0.00027 0.00027 0.00024 0.00033 0.00016 0.00013 0.00022 -0.00040 -0.00058 -0.00019 -0.00052 -0.00069 -0.00030 -0.00080 -0.00097 -0.00059 0.00033 0.00024 0.00039 0.00030 0.00022 0.00036 0.00029 0.00021 0.00035 0.00036 0.00039 0.00022 0.00048 0.00051 0.00034 0.00029 0.00032 0.00015 -0.00005 -0.00005 0.00008 0.00009 -0.00006 0.00001 -0.00007 0.00001 0.00007 0.00007 -0.00001 -0.00001 0.00011 0.00011 -0.00010 -0.00011 3.73980 3.77724 3.58433 2.81849 2.60808 2.82041 2.80191 2.72568 2.56993 2.53216 2.91315 2.10848 2.09066 2.92055 2.09191 2.09456 2.96442 2.08911 2.08510 2.92250 2.09725 2.09752 2.07773 2.07453 2.08310 2.08141 2.88866 2.09177 2.09178 2.09003 2.08989 2.68422 2.65807 2.06366 2.68424 2.06859 2.65953 2.06168 1.54677 2.04763 1.99424 2.00675 1.86237 2.06139 1.96308 1.93802 1.87080 1.91298 1.89988 1.87625 1.95522 1.89769 1.92104 1.92427 1.90143 1.86194 1.90852 1.89098 1.92228 1.90133 1.94812 1.89156 1.96034 1.90897 1.91007 1.91321 1.91116 1.85723 1.85929 1.83616 1.88156 1.95153 1.97838 1.94745 1.85339 1.89478 1.90405 1.95056 1.94427 1.91478 1.94776 1.91954 1.91704 1.90609 1.90468 1.86688 1.85944 1.89719 1.89757 1.96100 1.96137 1.88555 2.08704 2.05495 2.14120 2.05298 2.09056 2.13964 2.10116 2.09494 2.08709 2.03640 2.06884 2.17794 2.03170 2.13168 2.11980 -0.36758 1.70653 -2.49651 -0.11543 1.98441 -2.21278 3.13517 1.01820 -1.03039 0.00498 -3.13660 2.81591 -1.31625 0.72834 -1.30474 0.84629 2.89088 1.33460 -2.87845 -0.81222 -0.90350 1.16664 -3.05033 -1.46177 2.82437 0.60463 0.76899 -1.22805 2.83540 -3.14102 0.00056 -3.14018 0.00048 -3.09669 -0.96558 1.06812 1.02153 -3.13054 -1.09685 -1.02611 1.10500 3.13870 -3.10093 1.05390 -0.97441 1.06640 -1.06196 -3.09026 -0.97130 -3.09966 1.15522 0.58067 -1.48262 2.65170 -1.48302 2.73688 0.58802 2.71206 0.64877 -1.50009 -3.13106 -1.01282 1.03737 -1.00512 1.11313 -3.11987 1.02622 -3.13872 -1.08853 -3.12944 -1.05367 1.07731 1.02771 3.10348 -1.04872 -1.00751 1.06826 -3.08395 3.14061 -0.00039 -0.00096 3.14122 0.00037 -3.14109 3.14135 -0.00010 0.00055 -3.14104 -3.14118 0.00041 3.13962 -0.00198 -0.00102 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000026 0.005982 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.101976e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 17 10 11 13 14 6 8 10 14 17 7 19 20 9 21 22 11 23 24 12 25 26 27 28 29 30 13 31 32 33 34 15 16 35 18 36 18 37 1.979 1.9991 1.8969 1.4914 1.38 1.4926 1.4828 1.4423 1.3601 1.3398 1.5416 1.1157 1.1063 1.5455 1.107 1.1084 1.5684 1.1055 1.1034 1.5465 1.1098 1.1099 1.0995 1.0978 1.1023 1.1014 1.5286 1.1069 1.1069 1.106 1.1059 1.4203 1.4066 1.092 1.4203 1.0947 1.4074 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 13 6 6 8 14 4 4 4 7 7 19 6 6 6 9 9 21 4 4 4 11 11 23 7 7 7 12 12 25 2 2 2 4 4 27 2 2 2 8 8 29 9 9 9 13 13 31 3 3 3 12 12 33 3 3 5 14 14 16 15 15 18 1 1 5 16 16 17 2 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 8 10 10 17 7 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 5 15 15 16 35 35 18 36 36 5 18 18 17 37 37 88.6241 117.3234 114.2594 114.9931 106.7156 118.1207 112.4798 111.0482 107.1857 109.6048 108.8512 107.497 112.0373 108.7275 110.0629 110.2502 108.9453 106.6764 109.3527 108.3423 110.1501 108.9307 111.6285 108.3647 112.3093 109.3821 109.4423 109.6192 109.5019 106.4113 106.5163 105.1853 107.7927 111.8299 113.3725 111.5849 106.186 108.5535 109.0817 111.7679 111.4097 109.7144 111.6082 109.9827 109.8375 109.2088 109.1282 106.9574 106.5305 108.7035 108.7212 112.3576 112.3755 108.0424 119.575 117.7564 122.6686 117.6283 119.7888 122.5829 120.3958 120.0186 119.5856 116.6626 118.5502 124.7871 116.3994 122.1444 121.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 11 11 11 10 10 10 14 14 14 13 13 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 17 17 14 14 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 31 31 31 32 32 32 3 3 5 5 14 14 35 35 15 15 36 36 1 1 5 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 11 13 13 13 14 14 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 14 14 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 27 28 8 29 30 12 33 34 5 15 7 19 20 7 19 20 11 23 24 11 23 24 2 27 28 2 27 28 3 15 1 18 9 21 22 9 21 22 9 21 22 12 25 26 12 25 26 12 25 26 2 29 30 2 29 30 2 29 30 13 31 32 13 31 32 13 31 32 3 33 34 3 33 34 3 33 34 16 35 16 35 18 36 18 36 17 37 17 37 16 37 16 -21.0404 97.7998 -143.0275 -6.6373 113.6772 -126.81 179.629 58.3378 -59.0486 0.291 -179.7158 161.2534 -75.4944 41.6493 -74.8181 48.434 165.5778 76.4732 -164.9261 -46.5521 -51.786 66.8147 -174.8113 -83.7802 161.8201 34.6029 44.0492 -70.3505 162.4322 -179.9685 0.0386 -179.9141 0.0201 -177.4544 -55.3473 61.1654 58.4903 -179.4027 -62.8899 -58.823 63.2841 179.7968 -177.6819 60.374 -55.8447 61.0846 -60.8595 -177.0782 -55.6607 -177.6049 66.1764 33.2928 -84.9151 151.9422 -84.9412 156.851 33.7082 155.4353 37.2275 -85.9153 -179.4153 -58.0439 59.4145 -57.6062 63.7652 -178.7763 58.7815 -179.8471 -62.3887 -179.3245 -60.3934 61.7126 58.8562 177.7873 -60.1067 -57.7429 61.1883 -176.7058 179.947 -0.0196 -0.0601 179.9734 0.0244 -179.9718 179.99 -0.0063 0.0275 -179.9723 -179.9762 0.024 179.8805 -0.1196 -0.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.12089999999984 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-131.4645 20.2526 8.3300 2.2163 2.2894 3.1837 -5.4731 20.2526 8.3300 2.2163 219.0196 103.6738 -93.9977 -8.6948 50.0674 -129.9012 32.3345 29.6457 -29.8692 -5.4773 -17377.1611 -1270.8281 -577.9115 1246.7485 655.8442 471.0132 112.8547 98.4295 134.9599 -3097.3493 -3369.6742 -310.5557 38.6620 -8.3681 148.6664 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 0 312.12089999999984 AuxInfo=1/0/N:9,7,12,16,18,15,6,8,13,11,10,17,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s14;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.409063 0.000000 5.202729 9.146894 0.000000 11.152566 2.777770 7.510576 0.000000 2.844507 10.553107 2.367922 9.089309 0.000000 9.691918 3.452241 6.332548 1.492600 7.726114 0.000000 8.897622 4.543900 4.987926 2.522662 6.647660 1.541561 0.000000 12.040604 2.777951 8.774301 1.482767 10.181282 2.499020 3.840066 0.000000 7.358755 5.634055 3.819152 3.892245 5.197622 2.559821 1.545462 5.032773 0.000000 11.803163 1.999097 7.948069 1.442303 9.646120 2.475325 3.163272 2.347136 4.565337 0.000000 12.330081 1.896920 9.411101 2.489966 10.651316 3.153078 4.615400 1.568437 5.629735 2.722605 0.000000 6.768819 6.844236 2.420408 5.090495 4.239938 3.940019 2.568032 6.365517 1.546526 5.587277 7.043226 0.000000 5.248056 8.014183 1.491414 6.402208 2.739595 5.103179 3.923901 7.570473 2.543548 6.954922 8.136938 1.528633 0.000000 4.127965 10.345616 1.380048 8.783811 1.360055 7.535805 6.269333 9.997333 4.981100 9.248026 10.575149 3.714413 2.453232 0.000000 4.737035 11.470909 2.397425 9.894484 2.439788 8.729587 7.373055 11.169294 6.207740 10.280210 11.797132 4.810748 3.754723 1.420346 0.000000 4.239418 12.694060 3.669023 11.171399 2.808611 9.948153 8.650129 12.405650 7.397060 11.585390 12.985494 6.082847 4.871302 2.418474 1.406639 0.000000 1.979029 11.818842 3.580020 10.407900 1.339789 9.026550 7.980807 11.471509 6.516112 10.967148 11.905799 5.577923 4.079063 2.315704 2.758246 2.403309 0.000000 2.925722 12.883257 4.164154 11.435514 2.434662 10.110781 8.950448 12.573382 7.560408 11.931102 13.063026 6.439036 5.033628 2.784150 2.453111 1.420338 1.407439 0.000000 9.521909 3.046465 6.511320 2.160777 7.717470 1.115739 2.185290 2.910206 2.795004 2.692661 2.976933 4.222316 5.217931 7.637656 8.876238 10.038768 8.980708 10.113640 0.000000 9.512066 4.178202 6.530544 2.104196 7.722627 1.106330 2.168523 2.589963 2.782163 3.376637 3.374332 4.232212 5.220906 7.655626 8.904680 10.065323 8.986902 10.130160 1.791949 0.000000 9.291754 5.168228 5.138775 2.728819 6.941922 2.167407 1.106997 3.999772 2.190477 3.518294 5.080428 2.831508 4.240672 6.452049 7.463276 8.773880 8.272224 9.166030 3.092987 2.508168 0.000000 9.273336 4.342508 5.069495 2.795287 6.899864 2.185688 1.108386 4.241613 2.174684 2.897328 4.860498 2.768738 4.197065 6.388936 7.385472 8.701559 8.230253 9.109606 2.542376 3.091155 1.777123 0.000000 13.024805 3.179257 9.536939 2.110111 11.071369 3.418113 4.574356 1.105548 5.897208 2.628738 2.192561 7.124466 8.413186 10.803203 11.916941 13.191468 12.377600 13.434253 3.919767 3.552030 4.549587 4.868900 0.000000 11.719986 3.746918 8.733508 2.131512 9.993304 2.667823 4.009075 1.103417 5.000694 3.319530 2.225603 6.383309 7.474482 9.898490 11.112104 12.302363 11.252724 12.394667 3.182605 2.278467 4.068907 4.658439 1.791215 0.000000 7.121415 6.122535 4.133095 4.176272 5.190090 2.805316 2.181403 5.090726 1.109802 5.121663 5.773308 2.185403 2.771559 5.154920 6.443679 7.546568 6.458497 7.581321 3.148967 2.569518 2.528157 3.091522 5.985047 4.815849 0.000000 7.134191 5.388068 4.129601 4.179164 5.195315 2.770312 2.182288 5.226205 1.109945 4.683972 5.511309 2.183993 2.779119 5.152046 6.434441 7.538373 6.462273 7.578730 2.541503 3.084400 3.102654 2.546109 6.181843 5.262972 1.777552 0.000000 12.782061 2.521257 8.723985 2.113872 10.540011 3.413909 3.990893 2.696518 5.477431 1.099483 3.208248 6.388143 7.821138 10.058544 11.022113 12.360958 11.871145 12.784640 3.764447 4.207643 4.109390 3.680163 2.503198 3.716534 6.012636 5.701209 0.000000 11.253037 2.557878 7.229765 2.131106 9.002050 2.625581 2.823840 3.327238 4.140790 1.097786 3.618795 4.964419 6.340212 8.531279 9.504067 10.816307 10.316658 11.218511 2.724678 3.691039 3.311740 2.207577 3.697241 4.196298 4.897065 4.211520 1.817155 0.000000 11.644133 2.478724 9.139844 2.974089 10.161629 3.112152 4.623921 2.226525 5.362722 3.406183 1.102313 6.854586 7.783979 10.217558 11.500964 12.620181 11.369671 12.585519 2.689894 3.154159 5.222268 4.988990 3.093006 2.472055 5.406837 5.102480 4.103086 4.118270 0.000000 13.355432 2.485452 10.504342 3.406058 11.730954 4.216568 5.674850 2.221330 6.715139 3.528456 1.101416 8.129811 9.226979 11.668883 12.892747 14.081049 12.978236 14.147852 4.074018 4.346857 6.063899 5.907547 2.405402 2.757683 6.813620 6.604329 3.747027 4.496626 1.802034 0.000000 7.255041 7.295162 2.638235 5.222162 4.643885 4.250122 2.803485 6.498948 2.187942 5.811837 7.390822 1.106935 2.162282 3.952337 4.879712 6.197680 5.946701 6.686776 4.778585 4.451609 2.614509 3.087775 7.143535 6.462878 2.547901 3.101992 6.478436 5.262117 7.307914 8.443003 0.000000 7.251025 6.695855 2.627609 5.232129 4.636519 4.230559 2.812061 6.610850 2.186071 5.440094 7.190799 1.106929 2.161237 3.940013 4.862405 6.180336 5.937262 6.672709 4.402223 4.767947 3.184772 2.554979 7.316731 6.805801 3.101544 2.534865 6.202762 4.642583 7.085270 8.278015 1.779139 0.000000 4.873546 7.906691 2.122597 6.641082 2.668010 5.273004 4.270769 7.762348 2.829324 7.093791 8.119747 2.201394 1.105990 2.720361 4.057643 5.017380 3.926347 4.993298 5.150240 5.446584 4.824111 4.454277 8.676119 7.712435 3.147336 2.609234 8.038273 6.444501 7.670880 9.211088 3.102920 2.540572 0.000000 4.879316 8.432783 2.122759 6.641952 2.674022 5.299193 4.271939 7.677373 2.840007 7.391524 8.310333 2.201549 1.105903 2.725600 4.064037 5.025785 3.934203 5.002419 5.488830 5.182617 4.470772 4.785863 8.539211 7.421601 2.613278 3.177095 8.260148 6.912332 7.891582 9.372599 2.535091 3.101917 1.789940 0.000000 5.827266 11.455363 2.619899 9.838012 3.413649 8.790220 7.347328 11.175841 6.359197 10.143472 11.871723 4.859175 4.105330 2.179701 1.092040 2.196732 3.849089 3.458992 9.010712 9.046992 7.347113 7.256252 11.847086 11.184991 6.700050 6.686398 10.802947 9.329981 11.674545 12.961463 4.782414 4.762751 4.543164 4.548258 0.000000 5.105078 13.597672 4.563430 12.066357 3.903255 10.890845 9.544711 13.335606 8.356590 12.435175 13.945553 6.980999 5.861221 3.419768 2.171994 1.094656 3.403820 2.179655 11.007870 11.040095 9.620084 9.540273 14.086620 13.257519 8.541742 8.530452 13.169078 11.634784 13.617542 15.042491 7.021539 7.002161 6.041967 6.050641 2.542509 0.000000 3.032161 13.888906 5.254461 12.478123 3.411566 11.132627 10.006201 13.589912 8.592774 12.984196 14.050251 7.511564 6.083158 3.874416 3.453209 2.203741 2.184875 1.090973 11.106660 11.122497 10.232330 10.177989 14.467554 13.386546 8.574934 8.572478 13.851396 12.275437 13.535703 15.129648 7.764734 7.750304 5.987271 5.997092 4.383532 2.541410 0.000000 0.6203127 0.0613464 0.0575073 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= 210 210 210 212 212 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 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= 11175 NPrTT= 54704 LenC2= 8780 LenP2D= 27266. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.62D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1101.61255336429 -1101.68219618821 -0.069642823922 -1101.88366553785 -0.201469349636 -1101.88193476238 0.001730775468 -1101.90122439423 -0.019289631852 -1101.90371230844 -0.002487914207 -1101.90377374968 -0.000061441247 -1101.90378520370 -0.000011454015 -1101.90378619361 -0.000000989911 -1101.90378637895 -0.000000185338 -1101.90378640499 -0.000000026042 -1101.90378640783 -0.000000002836 -1101.90378640793 -0.000000000102 -1101.90378640795 -0.000000000025 -1101.90378641 14 1.089097774201e+03 -5.131817868579e+03 1.664385190372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950378. IVT= 175935 IEndB= 175935 NGot= 939524096 MDV= 604499781 LenX= 604499781 LenY= 604447811 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.99554480e-01 3.52081971e-01 -7.32447716e-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 35 16 8 7 7 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 1 1 1 1 1 1 0.022744496 -0.037790951 0.011562055 -0.017518500 0.006101665 0.044212756 -0.005701826 0.004068814 -0.001471469 0.004966848 -0.014646325 0.003656104 -0.013262846 0.032376901 -0.009557945 -0.000969725 0.007846137 -0.007273867 -0.000676280 -0.005439270 -0.000617548 0.001332067 0.010160646 -0.024645875 -0.000347884 0.002787003 0.000568087 0.006383981 0.013797450 -0.023335241 -0.007409638 -0.017986621 -0.002504257 -0.001768168 -0.003752085 0.000892790 -0.000401862 0.012257833 -0.003435488 0.016199552 -0.006123059 0.002544838 -0.006573247 0.001054461 -0.000659996 0.008759864 0.006374640 -0.001273309 -0.017760876 0.006476376 -0.002702504 0.009348964 -0.005511811 0.002016394 -0.000942276 0.000864765 0.003166100 -0.000879520 0.004387508 0.000320103 -0.001278069 -0.002864597 0.000647677 0.000555285 -0.000490955 0.002100700 0.000156115 -0.002703417 0.005061555 0.001487407 0.004131193 0.002073117 -0.000378685 -0.000165149 -0.001366499 -0.000045645 0.000245814 0.001232369 0.001573467 -0.003069351 0.002107801 -0.000385914 -0.003953279 -0.003712143 0.001852458 0.000184898 -0.000479131 0.000696151 0.000941250 -0.001970201 0.000781752 -0.003291559 0.000438144 0.000739915 -0.002974257 0.001537006 -0.002332213 -0.003083023 0.000431964 -0.002359869 -0.002883039 0.000978377 -0.001772714 0.003255806 -0.000984730 0.001536685 0.001318675 -0.000280274 0.003650750 -0.001903089 0.000722538 0.044212756 0.009208697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.92513219691 -1101.92517405599 -0.000041859076 -1101.92517297607 0.000001079916 -1101.92517453183 -0.000001555758 -1101.92517455091 -0.000000019080 -1101.92517455977 -0.000000008863 -1101.92517456014 -0.000000000366 -1101.92517456025 -0.000000000107 -1101.92517456027 -0.000000000021 -1101.92517456 9 1.088479828060e+03 -5.104094401259e+03 1.650810332534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950378. IVT= 175935 IEndB= 175935 NGot= 939524096 MDV= 604499781 LenX= 604499781 LenY= 604447811 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= 25878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21584 0.77666 1.36896 0.96639 1.32184 0.53518 0.20889 0.53690 0.03032 0.01193 0.01983 0.74107 1.22733 0.97795 1.00904 1.06829 0.87528 1.80690 1.79183 1.79569 0.21033 0.21264 0.21227 0.79886 0.60588 0.65211 0.84458 0.46074 0.59602 1.13234 0.85933 0.94718 0.90049 0.97399 1.17545 1.28040 0.16385 0.36765 0.45154 1.15942 0.83087 0.83847 0.72004 0.91565 0.98022 1.11311 0.05646 0.13997 0.27795 1.15959 0.83047 0.87530 0.71820 1.06817 1.01091 0.90024 0.08768 0.04244 0.27953 1.17435 0.81418 0.73153 0.63545 0.79807 0.88372 0.94295 0.01049 0.13774 0.20136 1.17430 0.81418 0.72457 0.61785 0.85197 0.88180 0.92472 0.05019 0.13636 0.20552 1.17438 0.81417 0.73672 0.60891 0.85164 0.87881 0.88750 0.12880 0.17105 0.11869 1.17429 0.81427 0.72171 0.62399 0.85440 0.88283 0.91903 0.05766 0.13918 0.17677 1.17445 0.81411 0.72958 0.77598 0.92147 0.86758 0.79784 0.27530 0.14875 0.15458 1.17438 0.81424 0.71943 0.76379 0.94067 0.86796 0.81767 0.30167 0.18364 0.12173 1.17427 0.81420 0.72388 0.62200 0.85122 0.88810 0.93081 0.04972 0.13684 0.20575 1.17444 0.81410 0.74845 0.63077 0.77302 0.82845 0.97277 0.03686 0.09216 0.22031 1.17443 0.81415 0.78697 0.25414 0.82783 0.88743 0.80925 -0.00063 0.11548 0.18365 1.17433 0.81417 0.75078 0.52643 0.90079 0.93163 0.80168 -0.00476 0.18953 0.23750 1.17446 0.81418 0.76416 0.48905 0.93578 0.91441 0.74150 0.06723 0.01985 0.21753 1.17449 0.81419 0.75560 0.60909 0.90690 0.80060 0.80691 0.19766 0.01491 0.22713 1.17435 0.81419 0.75367 0.50387 0.93408 0.89130 0.80142 0.12648 -0.07834 0.22077 0.51056 0.27766 0.51643 0.27482 0.51185 0.27193 0.51457 0.29122 0.51482 0.25140 0.51511 0.24477 0.51321 0.29294 0.51273 0.29008 0.51380 0.20351 0.51426 0.23434 0.51280 0.22868 0.51006 0.22702 0.51196 0.27273 0.51190 0.27386 0.51268 0.25966 0.51283 0.26015 0.50967 0.23077 0.51343 0.23995 0.51056 0.23365 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 Br S O N N 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 H H H H H H 0.007260 0.113208 -0.252238 -0.032147 0.027478 -0.329825 -0.381466 -0.370668 -0.364117 -0.659627 -0.705185 -0.396785 -0.291333 0.147311 -0.322064 -0.138145 -0.307482 -0.141795 0.211785 0.208750 0.216214 0.194205 0.233779 0.240120 0.193848 0.197189 0.282687 0.251397 0.258526 0.262916 0.215310 0.214246 0.227658 0.227024 0.259551 0.246622 0.255792 0.00000 2.98943993e-01 5.06078601e-01 -9.40908669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7598 1.2863 -2.3916 2.8198 -123.0481 -124.0734 -133.2416 19.9687 11.6803 2.5709 3.7396 2.7143 -6.4539 19.9687 11.6803 2.5709 228.4126 116.6203 -107.0665 -17.2129 68.3896 -141.7801 35.7985 32.9820 -32.3249 -3.4389 -17406.8660 -1406.8823 -656.7835 1222.2580 786.2266 516.5076 139.7896 120.0733 159.5784 -3134.3189 -3459.6209 -346.0486 54.1776 -3.5068 166.5941 0 -1101.9251746 6.866E-9 5.024E-5 2.7803007,2.0179901,-4.7982908,14.8462372,8.6840438,1.911401 C01 [X(C13H19Br1N2O1S1)] 0.298944 0.5060786 -0.9409087 @ 0.000045933 -0.000013413 0.000003318 0.000016568 -0.000008326 -0.000041098 -0.000069017 0.000087538 -0.000016166 0.000059293 -0.000054120 -0.000036826 -0.000138603 0.000133621 -0.000036993 -0.000042351 0.000002455 -0.000018255 -0.000038155 0.000044184 -0.000016446 0.000024118 0.000089350 -0.000164267 0.000021488 0.000000469 0.000010140 -0.000050146 -0.000067858 0.000096112 -0.000034284 0.000005738 0.000191521 0.000013668 0.000025206 -0.000001611 -0.000043704 0.000017421 -0.000017855 0.000120070 -0.000211552 0.000050883 0.000058841 0.000043710 -0.000002249 -0.000023481 0.000111924 -0.000035095 0.000089546 0.000016069 -0.000009889 -0.000047051 -0.000128812 0.000029400 -0.000020300 0.000006826 0.000007803 0.000001284 -0.000003337 -0.000003497 -0.000002316 -0.000004831 0.000004208 0.000003855 0.000003589 0.000011528 0.000015795 0.000003699 0.000024291 0.000017886 0.000005709 0.000033921 -0.000004108 -0.000004433 -0.000010518 -0.000001872 -0.000000879 0.000006618 0.000008660 -0.000005684 -0.000021823 0.000024574 -0.000001751 -0.000023120 0.000006911 -0.000011285 -0.000013304 -0.000005670 -0.000011117 -0.000017329 -0.000007909 -0.000014053 0.000006933 -0.000001916 -0.000010244 0.000004325 0.000003348 -0.000014638 -0.000001581 0.000002315 -0.000018759 0.000004347 -0.000023603 -0.000003416 0.000001176 0.000009822 -0.000014748 0.000004247 0.000010510 0.000005748 -0.000002853 312.12089999999984 AuxInfo=1/0/N:9,7,12,16,18,15,6,8,13,11,10,17,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s14;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000218862 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19BrN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.12089999999984 0 1 AuxInfo=1/0/N:9,7,12,16,18,15,6,8,13,11,10,17,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s14;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13339.inp" -scrdir="/scratch/" chk=000218862-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 000218862 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 79 32 16 14 14 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 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 2 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 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| 0.000450 0.000097 0.107993 0.028246 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.833378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.8790510149 227 515 227 71 71 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 0 312.12089999999984 AuxInfo=1/0/N:9,7,12,16,18,15,6,8,13,11,10,17,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s14;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.409063 0.000000 5.202729 9.146894 0.000000 11.152566 2.777769 7.510577 0.000000 2.844506 10.553107 2.367922 9.089309 0.000000 9.691917 3.452241 6.332549 1.492599 7.726114 0.000000 8.897622 4.543899 4.987927 2.522662 6.647660 1.541560 0.000000 12.040604 2.777951 8.774301 1.482766 10.181282 2.499020 3.840066 0.000000 7.358755 5.634054 3.819153 3.892245 5.197623 2.559820 1.545462 5.032773 0.000000 11.803163 1.999097 7.948070 1.442303 9.646120 2.475325 3.163272 2.347136 4.565337 0.000000 12.330081 1.896920 9.411102 2.489967 10.651316 3.153079 4.615400 1.568438 5.629735 2.722606 0.000000 6.768819 6.844236 2.420408 5.090495 4.239938 3.940019 2.568033 6.365517 1.546527 5.587278 7.043226 0.000000 5.248056 8.014182 1.491414 6.402208 2.739595 5.103179 3.923902 7.570473 2.543548 6.954922 8.136938 1.528633 0.000000 4.127965 10.345616 1.380047 8.783811 1.360054 7.535805 6.269333 9.997333 4.981100 9.248026 10.575149 3.714413 2.453232 0.000000 4.737034 11.470909 2.397424 9.894484 2.439788 8.729588 7.373056 11.169295 6.207740 10.280211 11.797133 4.810749 3.754723 1.420346 0.000000 4.239419 12.694061 3.669023 11.171400 2.808612 9.948153 8.650130 12.405650 7.397061 11.585390 12.985495 6.082847 4.871303 2.418475 1.406639 0.000000 1.979028 11.818842 3.580020 10.407901 1.339789 9.026551 7.980808 11.471509 6.516112 10.967148 11.905800 5.577924 4.079064 2.315704 2.758246 2.403310 0.000000 2.925722 12.883257 4.164154 11.435514 2.434662 10.110781 8.950448 12.573382 7.560409 11.931102 13.063026 6.439036 5.033629 2.784150 2.453110 1.420338 1.407439 0.000000 9.521909 3.046465 6.511320 2.160777 7.717470 1.115739 2.185289 2.910206 2.795004 2.692662 2.976934 4.222316 5.217931 7.637655 8.876238 10.038768 8.980708 10.113640 0.000000 9.512065 4.178202 6.530545 2.104196 7.722627 1.106330 2.168523 2.589963 2.782163 3.376637 3.374332 4.232212 5.220906 7.655626 8.904680 10.065324 8.986902 10.130160 1.791950 0.000000 9.291754 5.168228 5.138775 2.728819 6.941922 2.167408 1.106997 3.999772 2.190478 3.518294 5.080428 2.831508 4.240672 6.452049 7.463276 8.773881 8.272225 9.166030 3.092987 2.508168 0.000000 9.273335 4.342508 5.069495 2.795288 6.899864 2.185688 1.108386 4.241612 2.174684 2.897328 4.860499 2.768738 4.197065 6.388936 7.385472 8.701560 8.230253 9.109605 2.542375 3.091155 1.777123 0.000000 13.024805 3.179257 9.536939 2.110110 11.071369 3.418113 4.574355 1.105548 5.897207 2.628737 2.192561 7.124466 8.413185 10.803202 11.916940 13.191468 12.377600 13.434253 3.919767 3.552030 4.549587 4.868899 0.000000 11.719986 3.746918 8.733509 2.131512 9.993304 2.667824 4.009075 1.103418 5.000694 3.319530 2.225603 6.383309 7.474483 9.898490 11.112105 12.302364 11.252724 12.394667 3.182606 2.278467 4.068908 4.658439 1.791215 0.000000 7.121415 6.122534 4.133095 4.176271 5.190090 2.805316 2.181403 5.090725 1.109802 5.121663 5.773308 2.185403 2.771559 5.154920 6.443680 7.546569 6.458497 7.581321 3.148967 2.569518 2.528157 3.091521 5.985046 4.815849 0.000000 7.134191 5.388068 4.129602 4.179164 5.195315 2.770313 2.182288 5.226205 1.109944 4.683972 5.511309 2.183994 2.779119 5.152046 6.434441 7.538374 6.462274 7.578731 2.541503 3.084400 3.102654 2.546109 6.181843 5.262972 1.777552 0.000000 12.782061 2.521257 8.723986 2.113872 10.540012 3.413909 3.990892 2.696518 5.477431 1.099482 3.208249 6.388143 7.821138 10.058545 11.022114 12.360959 11.871146 12.784640 3.764448 4.207644 4.109390 3.680163 2.503198 3.716535 6.012636 5.701209 0.000000 11.253037 2.557878 7.229765 2.131107 9.002050 2.625581 2.823840 3.327238 4.140789 1.097787 3.618796 4.964418 6.340211 8.531279 9.504068 10.816307 10.316658 11.218511 2.724678 3.691039 3.311740 2.207577 3.697241 4.196299 4.897064 4.211519 1.817156 0.000000 11.644133 2.478724 9.139844 2.974089 10.161629 3.112152 4.623920 2.226526 5.362721 3.406183 1.102313 6.854586 7.783978 10.217557 11.500964 12.620182 11.369671 12.585519 2.689894 3.154159 5.222268 4.988990 3.093006 2.472055 5.406837 5.102480 4.103086 4.118271 0.000000 13.355431 2.485452 10.504342 3.406058 11.730954 4.216568 5.674850 2.221330 6.715139 3.528456 1.101416 8.129811 9.226979 11.668884 12.892748 14.081049 12.978237 14.147852 4.074019 4.346857 6.063899 5.907547 2.405403 2.757683 6.813620 6.604329 3.747028 4.496627 1.802034 0.000000 7.255040 7.295161 2.638236 5.222162 4.643885 4.250122 2.803485 6.498948 2.187942 5.811837 7.390822 1.106935 2.162282 3.952337 4.879713 6.197681 5.946702 6.686777 4.778584 4.451609 2.614509 3.087775 7.143534 6.462878 2.547901 3.101992 6.478435 5.262117 7.307914 8.443003 0.000000 7.251026 6.695854 2.627610 5.232129 4.636519 4.230559 2.812061 6.610850 2.186071 5.440095 7.190799 1.106929 2.161237 3.940013 4.862406 6.180337 5.937263 6.672710 4.402222 4.767948 3.184771 2.554978 7.316731 6.805802 3.101544 2.534866 6.202762 4.642583 7.085270 8.278015 1.779140 0.000000 4.873546 7.906691 2.122597 6.641083 2.668010 5.273005 4.270769 7.762348 2.829325 7.093792 8.119748 2.201395 1.105990 2.720361 4.057643 5.017380 3.926347 4.993297 5.150240 5.446584 4.824111 4.454277 8.676119 7.712436 3.147337 2.609235 8.038273 6.444501 7.670880 9.211088 3.102920 2.540573 0.000000 4.879316 8.432783 2.122758 6.641952 2.674021 5.299193 4.271940 7.677374 2.840007 7.391525 8.310334 2.201549 1.105903 2.725599 4.064037 5.025785 3.934203 5.002419 5.488830 5.182618 4.470773 4.785862 8.539211 7.421602 2.613279 3.177095 8.260149 6.912333 7.891582 9.372599 2.535091 3.101918 1.789941 0.000000 5.827266 11.455362 2.619898 9.838012 3.413649 8.790220 7.347328 11.175841 6.359197 10.143472 11.871723 4.859175 4.105330 2.179701 1.092041 2.196732 3.849089 3.458992 9.010711 9.046992 7.347112 7.256252 11.847085 11.184991 6.700049 6.686398 10.802947 9.329980 11.674544 12.961463 4.782414 4.762751 4.543163 4.548257 0.000000 5.105078 13.597672 4.563430 12.066358 3.903255 10.890846 9.544712 13.335607 8.356590 12.435175 13.945554 6.981000 5.861222 3.419769 2.171994 1.094656 3.403821 2.179656 11.007870 11.040096 9.620085 9.540273 14.086620 13.257520 8.541743 8.530452 13.169078 11.634784 13.617542 15.042492 7.021540 7.002161 6.041967 6.050641 2.542510 0.000000 3.032161 13.888906 5.254461 12.478124 3.411566 11.132627 10.006202 13.589912 8.592774 12.984197 14.050251 7.511564 6.083158 3.874416 3.453208 2.203741 2.184875 1.090973 11.106660 11.122497 10.232330 10.177989 14.467554 13.386546 8.574934 8.572478 13.851396 12.275436 13.535703 15.129648 7.764734 7.750304 5.987271 5.997091 4.383532 2.541409 0.000000 C13H19BrN2OS 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 0 312.12089999999984 AuxInfo=1/0/N:9,7,12,16,18,15,6,8,13,11,10,17,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s14;s15;s1s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6203127 0.0613464 0.0575073 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= 11175 NPrTT= 54704 LenC2= 8780 LenP2D= 27266. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.62D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1101.64512432035 -1101.69758984781 -0.052465527467 -1101.89915647336 -0.201566625545 -1101.90604620418 -0.006889730824 -1101.92437354025 -0.018327336063 -1101.92514513511 -0.000771594867 -1101.92519368798 -0.000048552865 -1101.92521065746 -0.000016969483 -1101.92521181200 -0.000001154536 -1101.92521189659 -0.000000084597 -1101.92521191574 -0.000000019148 -1101.92521191868 -0.000000002939 -1101.92521191892 -0.000000000238 -1101.92521191893 -0.000000000015 -1101.92521191892 0.000000000017 -1101.92521192 15 1.088479566077e+03 -5.104093837756e+03 1.650810008745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950754. IVT= 176311 IEndB= 176311 NGot= 939524096 MDV= 604499405 LenX= 604499405 LenY= 604447435 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523495 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340785577. 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= 25878 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. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.39D+02 9.61D+00. AX will form 114 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.44D+02 3.42D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.82D-01 1.35D-01. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.15D-04 2.84D-03. 68 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.92D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.48D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.73D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 527 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.182 -1.367 204.446 0.286 5.589 125.995 360.388 -15.164 388.546 -3.036 9.234 228.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2278.800S 2017-11-28T18:31:11.000+01:00 -88.05585 -18.80595 -14.02041 -14.01431 -10.01258 -9.99862 -9.95481 -9.94444 -9.94169 -9.93740 -9.93105 -9.92929 -9.92854 -9.92058 -9.90504 -9.90311 -9.90017 -7.65619 -5.67930 -5.67552 -5.66514 -0.99210 -0.89257 -0.86869 -0.75734 -0.75152 -0.74012 -0.71254 -0.69295 -0.67303 -0.66142 -0.62743 -0.58735 -0.58442 -0.55769 -0.53583 -0.52857 -0.51729 -0.49099 -0.46758 -0.45249 -0.44842 -0.44561 -0.43157 -0.42190 -0.40521 -0.40030 -0.38772 -0.38541 -0.37508 -0.37119 -0.35744 -0.35189 -0.35024 -0.34036 -0.33539 -0.31995 -0.31045 -0.31014 -0.30327 -0.29933 -0.29387 -0.28922 -0.28179 -0.27438 -0.25370 -0.24979 -0.23817 -0.21480 -0.18805 -0.17554 -0.07190 -0.05552 -0.04961 -0.00591 0.02703 0.04200 0.04968 0.05249 0.05499 0.07250 0.07486 0.07775 0.08862 0.09964 0.10572 0.10676 0.10750 0.12387 0.12609 0.13084 0.13648 0.13891 0.14055 0.15153 0.15618 0.15857 0.16920 0.17136 0.18586 0.19279 0.19730 0.20055 0.20365 0.20838 0.21166 0.21471 0.22484 0.22813 0.23495 0.23655 0.24596 0.24883 0.25146 0.26591 0.26959 0.28401 0.28572 0.29692 0.30010 0.30776 0.31348 0.32395 0.33503 0.33614 0.34081 0.34494 0.34924 0.35451 0.35823 0.36643 0.37145 0.37837 0.37997 0.38855 0.39531 0.40133 0.40807 0.41266 0.42234 0.43527 0.44050 0.45012 0.45728 0.46901 0.47503 0.48019 0.48579 0.48931 0.50053 0.52085 0.53544 0.54640 0.56003 0.57738 0.58505 0.60699 0.62368 0.63240 0.63535 0.64303 0.68584 0.72176 0.73541 0.77998 0.81097 0.81218 0.82569 0.83161 0.85396 0.85780 0.87434 0.88978 0.91298 0.92535 0.93421 0.94273 0.96333 0.97269 0.99751 1.00132 1.00382 1.02754 1.04899 1.06791 1.07374 1.10626 1.11186 1.11691 1.12723 1.14628 1.15405 1.17690 1.17962 1.20151 1.22658 1.23817 1.25410 1.35052 1.36324 1.36739 1.42673 1.46825 1.53155 1.77795 5.16106 5.17839 5.20669 7.37950 7.43026 22.28491 22.44043 22.46649 22.50727 22.51116 22.55493 22.56981 22.61034 22.61531 22.61850 22.66284 22.67295 22.70742 31.50885 31.51991 41.54698 191.61203 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 Br S O N N 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 H H H H H H 0.007249 0.113225 -0.252240 -0.032101 0.027557 -0.329842 -0.381446 -0.370869 -0.364165 -0.659554 -0.705224 -0.396815 -0.291271 0.147133 -0.321960 -0.138210 -0.307499 -0.141742 0.211787 0.208754 0.216215 0.194208 0.233842 0.240165 0.193863 0.197196 0.282676 0.251367 0.258554 0.262937 0.215320 0.214250 0.227651 0.227014 0.259528 0.246636 0.255810 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 Br S O N N C C C C C C C C C C C C C 0.007249 0.113225 -0.252240 -0.032101 0.027557 0.090699 0.028978 0.103138 0.026894 -0.125511 -0.183734 0.032755 0.163394 0.147133 -0.062432 0.108426 -0.307499 0.114069 0.00000 2.29888332e-01 7.85304577e-01 -7.49221359e-01 2.46182427e+02 -1.36742045e+00 2.04446280e+02 2.85959742e-01 5.58863950e+00 1.25994958e+02 -3.2533 0.0014 0.0016 0.0020 4.2721 8.2341 17.7398 20.2612 28.5132 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 17.1391 20.1949 28.0610 47.5812 65.9711 75.2206 91.5778 118.9184 127.5261 138.1465 154.7659 161.9070 179.2856 205.7558 224.5906 275.5702 281.5339 350.0041 367.6205 419.0606 449.0360 450.1721 466.1950 502.0132 523.7841 606.0688 606.3820 631.9977 658.5224 667.9374 725.7627 735.5749 769.0800 789.4059 806.8872 839.1260 841.2213 875.0827 885.4664 906.0243 910.6164 937.3151 946.9092 956.7839 979.6987 993.5941 1018.1090 1038.5413 1052.3865 1061.3743 1079.7692 1095.5380 1104.1807 1121.8367 1126.2233 1145.8840 1159.6115 1164.3262 1201.3375 1223.4024 1236.6674 1252.4343 1254.0078 1266.6619 1279.4694 1289.0287 1301.7466 1303.8742 1312.1763 1334.6821 1335.4119 1351.3248 1369.5432 1376.0256 1386.3573 1426.4053 1452.3288 1456.6487 1465.2683 1468.6011 1469.3883 1475.5345 1480.1418 1490.4546 1537.4501 1580.1986 2907.1193 2959.8763 2979.9119 2991.3819 3000.2218 3003.9611 3008.6819 3022.9803 3032.7951 3042.1149 3054.4803 3060.4219 3075.6605 3078.7792 3108.7890 3150.5310 3155.0824 3188.3609 3198.8777 7.0729 5.2120 5.6675 5.5440 2.1352 4.2350 3.4251 1.9527 3.4470 2.9608 3.1115 3.1493 5.7513 3.6818 6.0107 4.2016 10.7967 3.2322 2.8966 3.7675 3.5603 3.9032 3.1494 4.5976 4.9043 5.9622 6.7379 4.9151 8.0089 3.0598 2.7231 1.0728 1.1212 1.5840 2.6305 1.2766 5.7508 1.7778 1.3750 1.5703 3.3675 6.5549 8.2383 1.2467 1.3258 1.9363 2.0838 3.7838 2.6089 1.7147 2.1993 2.5038 2.0774 1.6568 1.8450 1.4774 1.2142 1.1780 1.3021 1.3158 1.2668 1.3446 1.3242 2.7605 1.1479 1.0871 1.3806 1.1812 1.4070 7.2743 1.3909 1.4220 1.6219 1.4181 2.9926 2.7284 1.0903 1.0808 1.0844 1.0732 1.0928 1.1052 1.0970 1.1000 6.1651 6.6697 1.0681 1.0590 1.0607 1.0600 1.0569 1.0981 1.0606 1.0917 1.0583 1.1030 1.1042 1.0581 1.1076 1.1031 1.1094 1.1111 1.0896 1.0946 1.0981 0.0012 0.0013 0.0026 0.0074 0.0055 0.0141 0.0169 0.0163 0.0330 0.0333 0.0439 0.0486 0.1089 0.0918 0.1786 0.1880 0.5042 0.2333 0.2306 0.3898 0.4230 0.4660 0.4033 0.6827 0.7927 1.2903 1.4597 1.1567 2.0463 0.8043 0.8451 0.3420 0.3907 0.5816 1.0090 0.5296 2.3977 0.8021 0.6352 0.7594 1.6452 3.3930 4.3521 0.6724 0.7497 1.1262 1.2726 2.4045 1.7024 1.1381 1.5108 1.7705 1.4923 1.2285 1.3788 1.1429 0.9620 0.9409 1.1072 1.1603 1.1415 1.2427 1.2269 2.6096 1.1071 1.0643 1.3784 1.1832 1.4274 7.6348 1.4614 1.5299 1.7924 1.5820 3.3888 3.2708 1.3550 1.3512 1.3718 1.3638 1.3902 1.4177 1.4160 1.4397 8.5860 9.8126 5.3186 5.4661 5.5496 5.5886 5.6052 5.8382 5.6568 5.8781 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