Gaussian 09 GINC-KIMIK2032 CBGUSER 000210696 EM64L-G09RevD.01 20-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 340.1971999999998 0 1 AuxInfo=1/0/N:13,19,10,8,15,17,6,14,7,9,16,11,18,12,1,4,5,3,2/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,18.1/rA:38BrSS1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s6;s2s4;s8;s5;s2s3s5;s10;s11;s11;s14;s15;s1s16s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28748.inp" -scrdir="/scratch/" chk=000210696.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 000210696 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 79 32 32 14 14 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 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 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 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 19 19 19 18 9 12 12 6 7 9 7 11 12 8 20 21 22 23 10 24 25 26 27 13 28 29 14 15 30 31 32 16 33 17 34 18 19 18 35 36 37 38 1.9101 1.8327 1.7673 1.6387 1.4993 1.4919 1.4787 1.4979 1.4557 1.3601 1.5374 1.1108 1.1139 1.1194 1.1183 1.5341 1.11 1.1073 1.1101 1.1145 1.5264 1.1078 1.1083 1.3997 1.4047 1.0964 1.0961 1.0966 1.405 1.0921 1.395 1.0903 1.4058 1.4893 1.3974 1.0922 1.1014 1.0984 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 9 6 6 7 7 7 11 4 4 4 8 8 20 4 4 4 5 5 22 6 6 6 10 10 24 2 2 2 4 4 26 8 8 8 13 13 28 5 5 14 2 2 3 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 16 16 16 36 36 37 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 7 9 9 11 12 12 8 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 4 26 27 26 27 27 13 28 29 28 29 29 14 15 15 3 5 5 30 31 32 31 32 32 16 33 33 17 34 34 18 19 19 18 35 35 16 17 17 36 37 38 37 38 38 107.6238 112.9576 112.2866 111.0972 116.9343 121.1048 121.1337 109.2387 112.8048 108.2087 110.728 109.1625 106.5844 107.9225 114.0737 110.1784 107.5923 109.2563 107.7152 111.0098 109.4216 110.6018 110.1938 110.0067 105.4635 108.7941 108.0416 107.0342 115.4288 108.8782 108.3517 111.4297 110.1487 109.9878 109.647 109.553 105.9243 119.3319 119.1859 121.4674 116.3254 118.5402 124.9986 111.1636 111.8246 111.6874 107.3139 107.249 107.3526 119.7253 120.2656 119.9903 118.9093 120.4974 120.5723 118.3765 120.2002 121.4232 119.7408 119.6905 120.5669 120.0395 118.1879 121.772 111.6495 112.9404 111.1408 107.2785 106.7557 106.7307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 11 11 11 12 12 12 7 7 12 12 7 7 11 11 4 4 4 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 5 5 15 15 5 5 14 14 11 11 33 33 11 11 34 34 14 14 19 19 14 14 14 18 18 18 15 15 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 4 26 27 3 5 8 20 21 8 20 21 5 22 23 5 22 23 2 26 27 2 26 27 4 22 23 4 22 23 14 15 14 15 2 3 2 3 10 24 25 10 24 25 10 24 25 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 18 19 18 19 18 35 18 35 1 17 1 17 36 37 38 36 37 38 1 16 1 16 6.9234 -119.0829 124.4221 -162.8036 21.219 74.1699 -49.4301 -167.0928 -159.2398 77.1601 -40.5025 -152.8838 87.6168 -33.6655 79.8958 -39.6036 -160.8858 177.7644 -60.6315 61.4432 -54.6496 66.9545 -170.9708 122.3613 -114.1139 2.5591 -47.3383 76.1865 -167.1405 118.8148 -59.8102 -71.4887 109.8862 -1.6525 -177.2504 -170.9192 13.4829 175.9192 54.0823 -61.6754 -59.2609 178.9022 63.1445 57.7775 -64.0593 -179.817 179.5684 57.6473 -58.7403 -59.0466 179.0323 62.6446 56.8184 -65.1027 178.5096 179.5644 -60.5143 59.8182 -58.2246 61.6968 -177.9708 57.6213 177.5426 -62.1249 -178.3951 3.1819 0.1975 -178.2255 178.0285 -3.6286 -0.5661 177.7768 0.6109 -179.4027 179.0383 -0.9753 0.1109 179.6274 -178.2307 1.2859 179.2208 -1.0782 -0.7654 178.9356 -120.5806 0.417 120.3388 59.4054 -179.597 -59.6752 -179.5739 0.7198 0.9139 -178.7925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 12720 NPrTT= 61514 LenC2= 11208 LenP2D= 34538. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.55D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00233 0.00325 0.00342 0.00409 0.00588 0.00736 0.00957 0.01174 0.01369 0.01554 0.01828 0.01933 0.02004 0.02078 0.02082 0.02100 0.02135 0.02153 0.02245 0.03543 0.03641 0.04147 0.04319 0.04807 0.04841 0.04951 0.05404 0.05493 0.05577 0.05643 0.06380 0.06756 0.07234 0.07333 0.08198 0.08343 0.09061 0.10385 0.10742 0.11029 0.11945 0.12159 0.12262 0.13689 0.14328 0.15670 0.15867 0.15980 0.16000 0.16019 0.16038 0.16049 0.16103 0.16150 0.17776 0.17927 0.18873 0.21117 0.22018 0.22169 0.22531 0.22869 0.23624 0.24684 0.24800 0.24964 0.25150 0.25322 0.25913 0.27052 0.28426 0.29297 0.29861 0.30920 0.31894 0.32089 0.32185 0.32241 0.32508 0.32628 0.32737 0.32838 0.32870 0.33078 0.33372 0.33564 0.33630 0.33899 0.33953 0.34077 0.34125 0.34362 0.34575 0.34639 0.34853 0.37043 0.37617 0.40090 0.40792 0.41835 0.42164 0.44199 0.44905 0.46112 0.46438 0.47690 0.64146 RFO step: Lambda=-3.46677064D-08. 1 2 0.00160550 0.00000092 0.00000067 0.00000008 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 A68 A69 A70 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 3.71981 3.77110 3.47606 3.22126 2.80944 2.72791 2.70855 2.89080 2.74403 2.61377 2.93119 2.09439 2.09387 2.09358 2.08010 2.92238 2.09186 2.09093 2.07997 2.07780 2.91749 2.09797 2.09728 2.67042 2.66991 2.08882 2.08965 2.08959 2.67756 2.06797 2.66745 2.06940 2.68464 2.86048 2.66142 2.06633 2.08920 2.08294 2.08944 1.80671 2.07754 2.07950 1.96858 2.01262 2.15193 2.11436 2.05311 1.86188 1.87091 1.91110 1.90006 1.85711 2.00030 1.90003 1.93528 1.87684 1.84749 1.90087 1.94027 1.91732 1.92863 1.91076 1.91264 1.85213 1.95641 1.81917 1.83049 1.95395 1.95477 1.94099 1.96417 1.91156 1.90938 1.91028 1.91114 1.85406 2.10097 2.08632 2.09455 2.01246 2.08372 2.18666 1.94453 1.93790 1.93682 1.88329 1.88297 1.87561 2.12498 2.07898 2.07896 2.08695 2.10132 2.09462 2.03736 2.10179 2.14403 2.08408 2.09979 2.09925 2.09099 2.05376 2.13842 1.94501 1.93586 1.93743 1.89346 1.86190 1.88751 0.30183 -1.81487 2.42673 -2.99508 0.11960 1.40706 -0.74627 -2.73004 -1.11965 3.01020 1.02643 -1.30969 2.87136 0.78049 1.25374 -0.84839 -2.93926 1.60392 -2.64207 -0.44815 -0.95880 1.07840 -3.01087 2.47838 -1.68989 0.33994 -0.76152 1.35340 -2.89996 1.90187 -1.18401 -1.14373 2.05358 0.07887 -3.09253 3.11662 -0.05479 3.12756 1.00989 -1.02787 -1.02737 3.13814 1.10038 0.99635 -1.12132 3.12410 -3.13340 1.02075 -1.00482 -1.01189 -3.14092 1.11669 1.01276 -1.11627 3.14135 -3.13738 -1.03766 1.04722 -1.00762 1.09210 -3.10620 1.01821 3.11793 -1.08037 -3.09187 0.07468 -0.00626 -3.12290 3.08485 -0.08266 -0.00123 3.11444 0.00993 -3.12735 3.12657 -0.01071 0.00450 3.13357 -3.11128 0.01780 3.13995 -0.00659 -0.00607 3.13057 -2.12862 -0.01706 2.08186 1.01756 3.12912 -1.05515 3.13626 -0.00048 0.00718 -3.12956 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 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 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0.00003 -0.00002 -0.00005 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 -0.00011 0.00008 -0.00020 0.00012 0.00013 -0.00005 0.00003 -0.00004 -0.00006 -0.00002 -0.00012 -0.00012 -0.00002 0.00020 0.00013 -0.00006 -0.00012 -0.00001 0.00000 0.00003 0.00006 0.00006 -0.00004 -0.00012 -0.00007 0.00011 0.00012 -0.00003 0.00006 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00024 -0.00019 -0.00005 -0.00005 -0.00003 0.00007 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00012 -0.00009 0.00007 -0.00004 -0.00003 0.00009 -0.00004 -0.00005 -0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00006 -0.00005 0.00002 0.00005 -0.00002 -0.00003 0.00002 -0.00067 -0.00071 -0.00060 0.00063 0.00051 -0.00003 -0.00003 0.00001 0.00034 0.00034 0.00038 0.00099 0.00090 0.00107 0.00067 0.00059 0.00075 -0.00005 -0.00015 -0.00001 0.00028 0.00018 0.00032 -0.00085 -0.00094 -0.00085 -0.00087 -0.00096 -0.00088 0.00085 0.00082 0.00090 0.00087 0.00019 0.00005 0.00016 0.00002 0.00037 0.00042 0.00036 0.00036 0.00042 0.00036 0.00028 0.00034 0.00027 0.00021 0.00021 0.00025 0.00013 0.00013 0.00018 0.00025 0.00025 0.00030 -0.00010 -0.00011 -0.00009 -0.00012 -0.00013 -0.00011 -0.00013 -0.00014 -0.00012 0.00006 -0.00005 0.00009 -0.00003 -0.00002 -0.00005 -0.00006 -0.00009 -0.00005 -0.00016 0.00007 -0.00005 0.00001 0.00006 0.00004 0.00009 -0.00017 -0.00001 -0.00005 0.00011 0.00179 0.00175 0.00182 0.00167 0.00163 0.00170 0.00019 0.00003 0.00013 -0.00003 3.71974 3.77138 3.47605 3.22123 2.80943 2.72809 2.70843 2.89048 2.74403 2.61395 2.93127 2.09440 2.09388 2.09358 2.08009 2.92237 2.09184 2.09092 2.07998 2.07781 2.91744 2.09797 2.09729 2.67037 2.66999 2.08883 2.08965 2.08959 2.67759 2.06795 2.66740 2.06941 2.68461 2.86050 2.66145 2.06633 2.08923 2.08294 2.08943 1.80671 2.07749 2.07948 1.96847 2.01270 2.15174 2.11448 2.05323 1.86183 1.87094 1.91106 1.90000 1.85709 2.00018 1.89991 1.93526 1.87704 1.84763 1.90080 1.94015 1.91731 1.92863 1.91079 1.91270 1.85219 1.95637 1.81905 1.83041 1.95406 1.95489 1.94096 1.96423 1.91152 1.90937 1.91027 1.91115 1.85405 2.10121 2.08613 2.09449 2.01241 2.08369 2.18673 1.94453 1.93793 1.93683 1.88327 1.88296 1.87561 2.12495 2.07911 2.07887 2.08702 2.10127 2.09460 2.03744 2.10175 2.14398 2.08406 2.09977 2.09929 2.09103 2.05379 2.13836 1.94496 1.93588 1.93748 1.89344 1.86187 1.88753 0.30116 -1.81559 2.42613 -2.99444 0.12010 1.40704 -0.74630 -2.73003 -1.11931 3.01054 1.02681 -1.30870 2.87226 0.78156 1.25442 -0.84781 -2.93851 1.60387 -2.64222 -0.44816 -0.95852 1.07858 -3.01055 2.47753 -1.69082 0.33908 -0.76240 1.35244 -2.90084 1.90272 -1.18318 -1.14283 2.05445 0.07907 -3.09248 3.11678 -0.05477 3.12793 1.01031 -1.02751 -1.02701 3.13856 1.10074 0.99664 -1.12099 3.12438 -3.13319 1.02096 -1.00456 -1.01176 -3.14079 1.11687 1.01301 -1.11602 -3.14154 -3.13748 -1.03777 1.04713 -1.00775 1.09196 -3.10632 1.01808 3.11779 -1.08049 -3.09181 0.07462 -0.00617 -3.12293 3.08483 -0.08272 -0.00129 3.11435 0.00988 -3.12751 3.12664 -0.01075 0.00451 3.13363 -3.11124 0.01789 3.13978 -0.00660 -0.00612 3.13068 -2.12684 -0.01531 2.08368 1.01922 3.13075 -1.05345 3.13645 -0.00045 0.00731 -3.12958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.007800 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.913468e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 19 19 19 18 9 12 12 6 7 9 7 11 12 8 20 21 22 23 10 24 25 26 27 13 28 29 14 15 30 31 32 16 33 17 34 18 19 18 35 36 37 38 1.9684 1.9956 1.8395 1.7046 1.4867 1.4436 1.4333 1.5297 1.4521 1.3831 1.5511 1.1083 1.108 1.1079 1.1007 1.5465 1.107 1.1065 1.1007 1.0995 1.5439 1.1102 1.1098 1.4131 1.4129 1.1054 1.1058 1.1058 1.4169 1.0943 1.4116 1.0951 1.4206 1.5137 1.4084 1.0935 1.1056 1.1022 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 9 6 6 7 7 7 11 4 4 4 8 8 20 4 4 4 5 5 22 6 6 6 10 10 24 2 2 2 4 4 26 8 8 8 13 13 28 5 5 14 2 2 3 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 16 16 16 36 36 37 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 7 9 9 11 12 12 8 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 4 26 27 26 27 27 13 28 29 28 29 29 14 15 15 3 5 5 30 31 32 31 32 32 16 33 33 17 34 34 18 19 19 18 35 35 16 17 17 36 37 38 37 38 38 103.5171 119.0344 119.1463 112.7916 115.3149 123.2968 121.1438 117.6345 106.6779 107.1952 109.4978 108.8654 106.4048 114.6087 108.8638 110.8833 107.535 105.8535 108.9117 111.1692 109.8546 110.5024 109.4787 109.5864 106.1194 112.094 104.2309 104.8792 111.9529 112.0003 111.2107 112.5386 109.5243 109.3997 109.451 109.5 106.2297 120.3769 119.5374 120.0086 115.3052 119.3884 125.2864 111.4134 111.0336 110.9718 107.9046 107.8862 107.4645 121.7524 119.117 119.1154 119.5735 120.3967 120.0131 116.7318 120.4238 122.8439 119.4089 120.3089 120.2783 119.8051 117.672 122.5224 111.4407 110.9164 111.0064 108.4872 106.6792 108.1461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 11 11 11 12 12 12 7 7 12 12 7 7 11 11 4 4 4 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 5 5 15 15 5 5 14 14 11 11 33 33 11 11 34 34 14 14 19 19 14 14 14 18 18 18 15 15 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 4 26 27 3 5 8 20 21 8 20 21 5 22 23 5 22 23 2 26 27 2 26 27 4 22 23 4 22 23 14 15 14 15 2 3 2 3 10 24 25 10 24 25 10 24 25 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 16 33 16 33 17 34 17 34 18 19 18 19 18 35 18 35 1 17 1 17 36 37 38 36 37 38 1 16 1 17.2937 -103.9846 139.0414 -171.6052 6.8524 80.6188 -42.7582 -156.4196 -64.1514 172.4716 58.8103 -75.0397 164.5169 44.7188 71.8342 -48.6093 -168.4074 91.8979 -151.3793 -25.6771 -54.9353 61.7875 -172.5102 142.0006 -96.8233 19.4768 -43.632 77.5441 -166.1557 108.9689 -67.8386 -65.5308 117.6617 4.5192 -177.1892 178.5689 -3.1394 179.1962 57.8623 -58.8926 -58.8639 179.8021 63.0473 57.0868 -64.2471 178.998 -179.5305 58.4849 -57.5718 -57.9769 -179.9615 63.9818 58.0271 -63.9575 -180.0142 -179.7587 -59.4537 60.0015 -57.7326 62.5725 -177.9724 58.3394 178.6444 -61.9004 -177.151 4.2787 -0.3586 -178.9289 176.7488 -4.7362 -0.0706 178.4444 0.569 -179.1839 179.1393 -0.6135 0.2579 179.5405 -178.263 1.0197 179.9059 -0.3778 -0.3478 179.3685 -121.961 -0.9773 119.2815 58.3017 179.2854 -60.4558 179.6945 -0.0276 0.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.1971999999998 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9.924629 5.377891 5.852655 5.343345 5.790783 4.267947 6.128195 2.836291 5.566092 2.197328 6.447261 5.476933 1.105765 7.698505 6.170847 8.599565 7.235153 8.355054 9.966173 4.797710 4.431056 7.100562 6.432759 2.612337 3.162141 6.662016 5.184630 3.107302 2.545501 1.787544 1.783094 0.000000 5.115608 4.581529 3.155846 5.004601 2.697524 5.912700 3.722429 6.023116 5.338768 7.345279 2.167813 3.037359 7.893558 1.094322 3.432794 2.171188 3.910407 3.413139 2.738283 5.967792 6.921619 3.616056 3.999130 6.260511 5.213213 5.402828 6.371023 7.392164 8.164293 8.894546 7.330436 8.119414 0.000000 5.079685 5.056237 4.453106 3.736781 2.703191 3.417243 3.110372 3.303467 4.913488 3.935220 2.181983 3.706880 4.631278 3.442247 1.095078 3.960258 2.176708 3.428876 5.473658 2.917181 4.463607 4.081798 2.614645 4.201801 2.507627 5.613688 5.544089 3.511974 4.871034 5.371402 4.129785 5.341689 4.338490 0.000000 2.982860 7.277810 5.918045 6.102472 4.650565 5.867248 5.187903 5.746196 7.290391 6.098725 3.435132 5.651881 6.524835 3.909640 2.178528 3.464957 1.093452 2.175326 4.751633 5.183888 6.867150 5.916853 4.477871 6.642158 4.888235 7.856416 8.008732 5.447149 7.067898 7.048233 5.800268 7.351755 5.003775 2.511195 0.000000 3.113982 8.058807 6.289479 7.863119 5.717397 8.557810 6.440827 8.745091 8.536302 9.781796 4.518423 6.407577 10.298256 3.290564 4.902685 2.176467 4.241203 2.901697 1.105559 8.219210 9.600340 6.345912 6.161050 9.257457 7.838804 8.552915 9.585957 9.489414 10.692884 11.131112 9.569428 10.774837 3.528746 5.982784 4.997645 0.000000 4.349393 6.891825 5.018830 7.270407 4.972596 8.115712 5.906044 8.199520 7.675645 9.400492 4.043781 5.332510 9.844254 2.631817 4.872236 2.167384 4.647921 3.480286 1.102246 8.009660 9.151430 5.723081 5.938938 8.514108 7.297382 7.658235 8.722226 9.311944 10.293885 10.779038 9.138464 10.148726 2.361198 5.945587 5.613998 1.791654 0.000000 3.146305 7.842826 5.532329 8.109492 5.708069 8.688455 6.783211 8.563092 8.679304 9.558685 4.494337 6.102577 9.817233 3.270474 4.885522 2.171121 4.237871 2.908676 1.105683 8.470296 9.778810 6.852920 6.655717 8.977380 7.549904 8.846024 9.667699 9.364483 10.551110 10.652206 8.973346 10.217280 3.495329 5.955609 4.996065 1.773832 1.787907 0.000000 0.3957465 0.1157881 0.1032105 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12720 NPrTT= 61514 LenC2= 11325 LenP2D= 34979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.87D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 237 237 237 238 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1462.48892605251 -1462.56262881223 -0.073702759725 -1462.75028500914 -0.187656196906 -1462.72905621178 0.021228797353 -1462.79769511960 -0.068638907820 -1462.80404141331 -0.006346293702 -1462.80426752534 -0.000226112034 -1462.80433220784 -0.000064682495 -1462.80433754729 -0.000005339451 -1462.80433887926 -0.000001331974 -1462.80433895350 -0.000000074240 -1462.80433895841 -0.000000004905 -1462.80433895904 -0.000000000638 -1462.80433895909 -0.000000000050 -1462.80433895908 0.000000000016 -1462.80433896 15 1.449153135849e+03 -6.751587877572e+03 2.181508785764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719166. IVT= 201641 IEndB= 201641 NGot= 939524096 MDV= 485248276 LenX= 485248276 LenY= 485187810 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.82458349e+00 1.24030257e+00 -1.49528693e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 7 7 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 1 1 1 1 1 1 -0.012711039 0.015272966 0.003641448 0.002222924 -0.039073492 0.004314914 -0.037981308 -0.017253855 0.026724936 0.010043514 -0.000501863 -0.018238595 0.005234108 0.027703182 -0.011292576 -0.005569018 -0.001157320 0.011576760 -0.001108241 0.000521322 0.008291497 0.004202661 -0.002024537 0.000547818 0.019303452 0.016501666 0.003438960 0.001043700 0.000725364 -0.001220525 0.010575977 -0.011376725 -0.004504435 0.008030865 0.012085241 -0.014124482 0.003879849 0.005607890 0.000676663 0.000367284 -0.000206564 0.000416879 0.005996878 -0.004288402 0.000036332 -0.004549965 -0.003474738 -0.004030061 0.003448291 0.010679356 0.005779336 0.007199949 -0.004622030 0.000363736 -0.014352738 -0.002743034 -0.004340907 -0.000132401 -0.000006033 -0.003603582 -0.004767791 0.000877065 -0.000966407 0.003704652 -0.000908607 0.002334752 -0.001117435 -0.012490172 0.004580969 0.002123465 -0.002111828 -0.001595062 0.001038827 0.001923748 -0.002053682 -0.000194229 0.002268491 -0.003590165 -0.004792389 0.002555079 -0.004521734 -0.000506456 -0.000227631 -0.001167626 -0.000438074 -0.001057881 0.000665101 0.004592784 0.004139446 -0.000666960 -0.005367426 0.002006693 -0.003489598 -0.001178330 -0.001227588 0.006039177 0.000442186 -0.000039539 -0.000399156 0.002351641 -0.000523654 0.000810401 -0.000526899 0.001433312 0.000558806 -0.001416714 0.002834356 -0.001194970 0.002587896 -0.003206647 -0.001085394 -0.001680452 0.001386962 0.001287434 0.039073492 0.008620208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1462.83021525356 -1462.83022667928 -0.000011425714 -1462.83022656589 0.000000113385 -1462.83022673218 -0.000000166285 -1462.83022674432 -0.000000012141 -1462.83022674891 -0.000000004589 -1462.83022674916 -0.000000000257 -1462.83022674919 -0.000000000024 -1462.83022674921 -0.000000000025 -1462.83022675 9 1.448385120015e+03 -6.780175797263e+03 2.196280383611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719166. IVT= 201641 IEndB= 201641 NGot= 939524096 MDV= 485248276 LenX= 485248276 LenY= 485187810 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= 30135 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.091438 -88.032096 -14.058330 -14.035074 -9.999802 -9.989038 -9.969092 -9.969021 -9.965141 -9.945402 -9.940566 -9.930463 -9.928405 -9.923703 -9.901556 -9.901394 -9.898085 -9.885071 -7.692092 -7.634008 -5.715246 -5.710009 -5.702241 -5.657641 -5.650194 -5.645062 -0.916752 -0.869264 -0.808849 -0.756813 -0.734494 -0.729819 -0.718172 -0.687359 -0.679630 -0.649633 -0.638001 -0.635631 -0.596972 -0.578368 -0.561966 -0.544808 -0.529006 -0.503714 -0.483895 -0.467214 -0.454389 -0.445011 -0.437226 -0.423162 -0.410211 -0.405870 -0.394155 -0.386669 -0.385271 -0.382812 -0.371030 -0.367690 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0.597144 0.603205 0.630746 0.635526 0.652130 0.673817 0.685785 0.693326 0.721310 0.734643 0.757655 0.775020 0.782581 0.824837 0.830517 0.847002 0.857129 0.865504 0.875114 0.902975 0.921342 0.922914 0.951400 0.951999 0.980964 0.997260 0.998256 1.012772 1.020706 1.031537 1.048238 1.070665 1.072314 1.082618 1.089027 1.100307 1.103251 1.118743 1.134245 1.139691 1.156297 1.190425 1.211736 1.257101 1.277306 1.288578 1.325523 1.343242 1.385481 1.435775 1.497863 1.521095 5.130453 5.143925 5.163934 5.201412 5.206469 5.226288 7.363709 7.486965 7.729361 22.285963 22.437827 22.460562 22.511447 22.527856 22.560697 22.572364 22.596734 22.626799 22.639245 22.648788 22.669205 22.688674 22.776009 31.481467 31.520498 191.592348 191.745042 121.095995 121.096084 22.045925 22.047946 15.958804 15.958127 15.957878 15.956471 15.956185 15.958838 15.955694 15.954568 15.954205 15.953565 15.958936 15.955646 15.957384 15.957656 18.393158 18.391330 17.453480 17.461528 17.472334 17.450007 17.463559 17.469312 1.778246 1.894353 1.391362 1.087864 1.656608 1.372530 1.576105 1.506251 1.563385 1.806946 1.889241 1.554043 1.727822 1.610226 1.461549 1.642482 1.238503 1.420046 1.328180 1.205866 1.288569 1.363879 1.332805 1.139193 1.319635 1.221534 1.336996 0.952239 1.243096 1.143361 1.110645 1.349276 1.116272 1.205955 1.123505 1.428454 1.426405 1.417223 1.230181 1.360745 1.538074 1.656888 1.333197 1.074623 0.937330 0.769489 1.162317 1.274231 1.686627 1.922577 1.877910 1.903106 1.662787 1.421229 1.449542 1.804184 2.192598 2.236870 0.406423 0.728240 0.640617 0.766559 1.136593 1.703095 1.452374 1.557981 1.461240 1.259573 1.485066 1.281409 1.242400 1.307651 1.347332 1.297519 1.446283 1.314875 1.271506 1.127461 1.279034 1.209996 1.122823 1.242349 0.906908 1.190633 1.155257 1.307930 1.347288 1.140659 1.365678 1.480565 1.394448 1.367036 1.259611 1.565997 1.291582 1.519682 1.709287 1.355946 1.360128 1.698256 1.405826 1.404707 1.607336 1.865612 1.252866 1.781244 1.684943 1.698285 1.374832 1.880308 2.025769 1.995775 2.091237 1.896830 1.818540 1.797969 2.037096 2.150334 2.036004 2.081166 2.171035 1.748221 2.326870 1.759315 1.965969 2.014677 1.505610 1.509778 1.930506 1.769435 2.061463 1.867502 2.098487 1.924129 2.170540 2.122331 2.134295 2.427236 2.549873 2.419485 2.580370 3.376101 2.540436 2.295949 2.143439 2.390381 2.335534 2.452906 2.492804 2.164958 2.435492 2.373142 2.501651 2.402700 2.664500 2.674735 2.911725 2.976703 2.660368 3.092119 2.914939 2.980525 3.019032 2.893217 3.047933 3.099280 2.917386 2.750652 2.811182 2.794968 2.915198 2.752163 2.664856 2.705661 2.804457 2.793834 2.656444 2.750290 2.737653 2.695132 2.717160 2.620279 2.717153 2.606160 2.718976 2.756685 2.861587 2.855466 3.619678 3.138678 3.573412 3.578219 13.853459 13.867011 13.861995 13.881079 13.893013 13.876748 29.530666 29.777609 3.600265 57.404097 57.392504 57.399463 57.406731 57.403210 57.403855 57.404033 57.404820 57.394522 57.389196 57.387052 57.377388 57.395528 57.383191 80.071766 80.071481 495.101553 495.270561 1.448385120015D+03 PT17526.500S 2017-11-20T20:21:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br S S N N 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 H H H H H H 0.021771 0.353505 0.114996 -0.081219 -0.056054 -0.378361 -0.396107 -0.338685 -0.659322 -0.352966 0.456161 -0.706538 -0.702150 -0.534349 -0.372149 0.616776 -0.155991 -0.431055 -0.841455 0.200850 0.214645 0.254146 0.242416 0.214579 0.189188 0.242684 0.285296 0.194830 0.198417 0.223450 0.214479 0.217043 0.287103 0.268735 0.250392 0.249977 0.237900 0.257063 0.00000 -9.98904 -9.96909 -9.96902 -9.96514 -9.94540 -9.94057 -9.93046 -9.92840 -9.92370 -9.90156 -9.90139 -9.89809 -9.88507 -7.69209 -7.63401 -5.71525 -5.71001 -5.70224 -5.65764 -5.65019 -5.64506 -0.91675 -0.86926 -0.80885 -0.75681 -0.73449 -0.72982 -0.71817 -0.68736 -0.67963 -0.64963 -0.63800 -0.63563 -0.59697 -0.57837 -0.56197 -0.54481 -0.52901 -0.50371 -0.48389 -0.46721 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0.59714 0.60320 0.63075 0.63553 0.65213 0.67382 0.68579 0.69333 0.72131 0.73464 0.75765 0.77502 0.78258 0.82484 0.83052 0.84700 0.85713 0.86550 0.87511 0.90298 0.92134 0.92291 0.95140 0.95200 0.98096 0.99726 0.99826 1.01277 1.02071 1.03154 1.04824 1.07067 1.07231 1.08262 1.08903 1.10031 1.10325 1.11874 1.13425 1.13969 1.15630 1.19043 1.21174 1.25710 1.27731 1.28858 1.32552 1.34324 1.38548 1.43578 1.49786 1.52110 5.13045 5.14392 5.16393 5.20141 5.20647 5.22629 7.36371 7.48696 7.72936 22.28596 22.43783 22.46056 22.51145 22.52786 22.56070 22.57236 22.59673 22.62680 22.63924 22.64879 22.66921 22.68867 22.77601 31.48147 31.52050 191.59235 191.74504 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09144 -88.03210 -14.05833 -14.03507 -9.99980 -9.98904 -9.96909 -9.96902 -9.96514 -9.94540 -9.94057 -9.93046 -9.92840 -9.92370 -9.90156 -9.90139 -9.89809 -9.88507 -7.69209 -7.63401 -5.71525 -5.71001 -5.70224 -5.65764 -5.65019 -5.64506 -0.91675 -0.86926 -0.80885 -0.75681 -0.73449 -0.72982 -0.71817 -0.68736 -0.67963 -0.64963 -0.63800 -0.63563 -0.59697 -0.57837 -0.56197 -0.54481 -0.52901 -0.50371 -0.48389 -0.46721 -0.45439 -0.44501 -0.43723 -0.42316 -0.41021 -0.40587 -0.39416 -0.38667 -0.38527 -0.38281 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10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.21398 0.78423 1.13120 1.18066 1.34884 0.33728 0.37786 0.55522 0.01759 0.02366 0.02373 0.74113 1.22721 0.97940 1.00672 1.08986 0.84532 1.79530 1.80104 1.79692 0.21158 0.21077 0.21138 0.65617 0.72808 0.67703 0.50903 0.69454 0.56073 0.74105 1.22735 0.97765 1.00900 1.06975 0.87871 1.80034 1.80286 1.79253 0.21144 0.21121 0.21282 0.71200 0.74149 0.61207 0.69296 0.82120 0.42022 1.15922 0.83112 0.82365 0.66476 0.93321 0.93507 1.19921 0.04093 0.03403 0.39785 1.15922 0.83100 0.81647 0.73238 1.03554 1.06984 0.96149 0.22757 0.21790 0.03630 1.17437 0.81418 0.73320 0.63613 0.89399 0.81666 0.90794 0.17515 0.12044 0.11905 1.17439 0.81410 0.73965 0.66648 0.80037 0.99665 0.80476 0.06188 0.24585 0.10269 1.17429 0.81423 0.72471 0.61786 0.91137 0.88730 0.86397 0.16978 0.10731 0.07085 1.17442 0.81418 0.72650 0.78739 0.93145 0.85751 0.80644 0.25570 0.13906 0.17308 1.17430 0.81428 0.72284 0.61565 0.89750 0.87616 0.87641 0.15764 0.11275 0.09360 1.17438 0.81403 0.76057 0.33922 0.86097 0.88141 0.82691 -0.15892 -0.17921 0.21523 1.17463 0.81406 0.76805 0.69468 0.82486 0.78459 0.88539 0.26330 0.27717 0.17471 1.17426 0.81437 0.72464 0.68826 0.92097 0.91395 0.86668 0.22954 0.21754 0.13874 1.17439 0.81393 0.75546 0.54776 0.90343 0.94055 0.76854 0.10071 0.26353 0.23248 1.17437 0.81402 0.75218 0.54909 0.93552 0.90167 0.78380 0.17101 0.04428 0.25225 1.17441 0.81397 0.75907 0.37482 0.91838 0.89002 0.76799 -0.09281 -0.35642 0.17555 1.17438 0.81406 0.75533 0.51875 0.89624 0.94689 0.77447 -0.09473 0.15941 0.22201 1.17453 0.81388 0.74209 0.74885 0.83285 0.85724 0.83183 0.08069 0.04120 0.27226 1.17418 0.81430 0.72260 0.74008 0.87521 0.92898 0.93277 0.15047 0.25080 0.22828 0.51460 0.27982 0.51465 0.26429 0.51264 0.22394 0.51542 0.22806 0.51215 0.25846 0.51363 0.26536 0.51306 0.20211 0.51196 0.21970 0.51393 0.29703 0.51361 0.29513 0.51123 0.27317 0.51019 0.27272 0.51029 0.27329 0.51213 0.21085 0.51367 0.24064 0.51219 0.23688 0.50597 0.24482 0.51174 0.25475 0.50518 0.23767 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 38 Br S S N N 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 H H H H H H 0.005763 0.257790 0.065370 -0.019040 -0.087712 -0.391105 -0.406810 -0.341674 -0.665742 -0.341133 0.465425 -0.661431 -0.688955 -0.500784 -0.378187 0.575030 -0.166805 -0.395404 -0.817666 0.205575 0.221060 0.263425 0.256516 0.229393 0.221011 0.284834 0.268336 0.189037 0.191264 0.215594 0.217091 0.216421 0.277020 0.245690 0.250928 0.249219 0.233508 0.257149 0.00000 9.83887840e-01 2.61803052e-01 -1.98200098e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5008 0.6654 -5.0377 5.6635 -125.8949 -140.1010 -149.4074 6.3798 -4.4064 8.3844 12.5729 -1.6333 -10.9397 6.3798 -4.4064 8.3844 6.6252 -60.9921 -44.4061 11.8846 -56.8186 -8.7943 -9.0613 -12.9762 -34.4541 4.4779 -6888.9290 -3078.9487 -1313.8432 829.6905 -306.0447 817.5615 234.6663 -274.7031 216.7094 -1709.7928 -1452.7433 -757.1943 87.9155 -119.2147 295.4679 0 -1462.8302267 4.937E-9 1.475E-5 9.3476588,-1.214283,-8.1333759,4.7432403,-3.2760774,6.2336038 C01 [X(C14H19Br1N2S2)] 0.9838878 0.2618031 -1.982001 @ 0.000006895 -0.000000391 -0.000008256 -0.000019566 0.000005356 0.000022768 0.000007960 -0.000006993 0.000012833 0.000029822 -0.000006465 0.000014156 0.000010569 0.000037632 -0.000075741 -0.000006723 -0.000007733 -0.000006999 -0.000044920 0.000006262 0.000047921 -0.000006080 0.000005220 0.000020136 0.000002654 0.000024035 -0.000040164 0.000003635 -0.000004633 0.000002846 -0.000019631 -0.000025152 -0.000007422 0.000016351 -0.000032149 0.000038045 -0.000002227 -0.000004730 -0.000004939 0.000014980 0.000001571 -0.000006178 -0.000007687 0.000018529 -0.000013243 0.000010298 0.000014069 -0.000006092 0.000022897 -0.000004059 0.000001053 -0.000024800 0.000001105 0.000012093 0.000004712 0.000004947 0.000003119 0.000004512 -0.000000849 0.000002588 0.000003640 -0.000007049 0.000001698 0.000000743 -0.000002299 -0.000000884 0.000002714 -0.000006921 -0.000007330 0.000001849 0.000001299 -0.000000860 -0.000011481 -0.000003408 0.000000000 -0.000002812 -0.000011312 0.000011596 0.000001171 -0.000011332 0.000009451 0.000000516 -0.000003431 0.000000898 0.000001022 -0.000001045 0.000001649 0.000001469 -0.000000073 0.000000917 0.000000995 0.000001434 -0.000001245 -0.000000975 0.000000475 0.000001410 -0.000010375 0.000004439 -0.000004556 0.000008758 0.000001233 0.000000231 0.000004279 0.000000640 -0.000005333 -0.000000224 -0.000002314 -0.000008676 -0.000000924 0.000005645 0.000002494 -0.000004014 0.000008448 -0.000009985 340.1971999999998 AuxInfo=1/0/N:13,19,10,8,15,17,6,14,7,9,16,11,18,12,1,4,5,3,2/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,18.1/rA:38BrSS1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s6;s2s4;s8;s5;s2s3s5;s10;s11;s11;s14;s15;s1s16s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210696 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19BrN2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1971999999998 0 1 AuxInfo=1/0/N:13,19,10,8,15,17,6,14,7,9,16,11,18,12,1,4,5,3,2/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,18.1/rA:38BrSS1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s6;s2s4;s8;s5;s2s3s5;s10;s11;s11;s14;s15;s1s16s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14897.inp" -scrdir="/scratch/" chk=000210696-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 000210696 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 79 32 32 14 14 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 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 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 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 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 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| 0.000326 0.000079 0.087529 0.027377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.567104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.6801036697 245 551 245 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 340.1971999999998 AuxInfo=1/0/N:13,19,10,8,15,17,6,14,7,9,16,11,18,12,1,4,5,3,2/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,18.1/rA:38BrSS1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s6;s2s4;s8;s5;s2s3s5;s10;s11;s11;s14;s15;s1s16s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.872192 0.000000 6.921337 2.994967 0.000000 8.200125 2.861531 4.702039 0.000000 6.219140 2.791726 2.746411 2.502618 0.000000 8.359920 3.704088 5.222214 1.486691 3.246904 0.000000 6.965424 3.144398 4.172990 1.443550 1.529747 2.525323 0.000000 8.299729 3.612789 4.609995 2.599124 3.398881 1.551122 3.371222 0.000000 9.201303 1.995580 4.611289 1.433305 3.079273 2.517990 2.396083 3.223341 0.000000 8.892630 5.099606 5.879898 3.930400 4.798822 2.555384 4.725748 1.546456 4.623002 0.000000 4.768346 4.161498 3.123211 3.705788 1.452080 4.197967 2.519583 4.244167 4.494683 5.403687 0.000000 7.072179 1.839453 1.704615 3.035755 1.383148 3.762973 2.564438 3.534883 3.013621 5.000516 2.469639 0.000000 9.222803 5.672886 5.961287 5.164799 5.557200 3.941035 5.838090 2.570088 5.669457 1.543867 6.038926 5.498125 0.000000 4.249893 4.879754 3.357699 4.845902 2.486113 5.535247 3.528649 5.604275 5.448414 6.793662 1.413124 3.161984 7.342001 0.000000 4.234679 5.125276 4.097571 4.136125 2.475380 4.169924 3.161654 4.122996 5.203712 4.935458 1.412853 3.530682 5.547667 2.447475 0.000000 2.944987 6.272992 4.452915 6.073129 3.795490 6.618863 4.733115 6.646387 6.801154 7.666624 2.472227 4.510301 8.133847 1.416903 2.865450 0.000000 2.903992 6.454650 5.029279 5.496761 3.766022 5.493836 4.440221 5.422414 6.588093 6.043671 2.440735 4.763006 6.525772 2.816261 1.411554 2.480543 0.000000 1.968437 6.916350 5.156204 6.303086 4.251426 6.556492 5.062468 6.525729 7.251220 7.300269 2.800421 5.133347 7.735272 2.415935 2.434816 1.420648 1.408364 0.000000 3.249459 7.253428 5.275470 7.336240 5.028197 8.017710 5.956863 8.063212 7.924421 9.136521 3.853832 5.561627 9.557025 2.543836 4.378970 1.513702 3.878198 2.577232 0.000000 7.781290 4.590369 5.711143 2.093883 3.462432 1.108305 2.651288 2.186756 3.404937 2.785859 4.076770 4.298615 4.229144 5.428915 3.752640 6.341703 4.941636 6.092231 7.784909 0.000000 9.416953 4.235823 6.141017 2.100465 4.266786 1.108029 3.389217 2.178341 2.761682 2.761548 5.285328 4.665456 4.203713 6.599155 5.255563 7.700464 6.552989 7.636374 9.084712 1.774743 0.000000 7.334486 3.327493 4.539903 2.084556 2.142134 3.432529 1.107874 4.373741 2.562930 5.764939 3.056289 2.967326 6.883902 3.686201 3.937473 4.912423 5.085443 5.467924 5.933243 3.602724 4.123547 0.000000 6.381642 4.199822 4.853981 2.104350 2.114648 2.718115 1.100738 3.657910 3.344228 4.774233 2.496510 3.397319 5.959293 3.549296 2.711188 4.509085 3.848938 4.587032 5.812149 2.371490 3.597888 1.797081 0.000000 9.041461 3.051210 4.412441 2.864733 3.701005 2.190360 3.784991 1.106964 2.961277 2.181414 4.752933 3.429936 2.798405 6.011604 4.886018 7.163572 6.222366 7.211211 8.499118 3.102781 2.541186 4.642626 4.330712 0.000000 7.335033 3.546339 3.807056 2.882009 2.763697 2.198294 3.170084 1.106473 3.589235 2.182437 3.382087 2.935417 2.800290 4.721770 3.230452 5.698901 4.506108 5.566015 7.114920 2.552176 3.101993 4.216771 3.407066 1.769117 0.000000 9.541078 2.504745 5.123674 2.108410 3.545605 3.413844 2.703313 4.291896 1.100673 5.679156 4.910326 3.539525 6.765397 5.663173 5.763901 7.021442 7.088046 7.607650 8.012235 4.151475 3.575457 2.393867 3.646327 4.059929 4.598872 0.000000 10.099063 2.513594 5.281856 2.108093 4.009005 2.634476 3.358853 3.201471 1.099526 4.396490 5.412174 3.811962 5.412905 6.446666 5.986280 7.787160 7.390777 8.157974 8.951198 3.658867 2.479480 3.621682 4.196682 2.728116 3.844700 1.815530 0.000000 8.354010 5.776950 6.322301 4.196123 4.948840 2.782711 4.793606 2.184409 5.158812 1.110196 5.312429 5.417658 2.181189 6.709893 4.590813 7.431521 5.549221 6.889241 8.935895 2.552191 3.085646 5.866947 4.584568 3.097834 2.541773 6.149306 5.075330 0.000000 9.889836 5.482539 6.703234 4.180597 5.526188 2.773254 5.218710 2.182526 4.738058 1.109833 6.275519 5.698786 2.181551 7.673095 5.877042 8.607868 7.018026 8.278247 10.074344 3.102100 2.515794 6.177541 5.306437 2.538537 3.096920 5.751994 4.285143 1.775668 0.000000 9.821996 6.756874 7.023849 6.082293 6.575969 4.753226 6.784006 3.534310 6.642907 2.202596 6.972621 6.586500 1.105358 8.282753 6.338410 8.986024 7.197748 8.463197 10.425512 4.908911 4.881480 7.845542 6.805208 3.816362 3.816248 7.731045 6.319370 2.524609 2.529017 0.000000 8.383457 5.670177 5.399325 5.350660 5.232284 4.271164 5.763080 2.832956 5.923862 2.198132 5.502483 5.172953 1.105794 6.726624 4.949935 7.409308 5.809904 6.969186 8.800959 4.458965 4.777731 6.824799 5.844439 3.154475 2.610863 7.003373 5.852236 2.550281 3.108124 1.787776 0.000000 9.924629 5.377890 5.852655 5.343344 5.790783 4.267947 6.128195 2.836291 5.566092 2.197328 6.447261 5.476933 1.105765 7.698505 6.170846 8.599565 7.235152 8.355054 9.966172 4.797710 4.431056 7.100562 6.432759 2.612337 3.162141 6.662016 5.184630 3.107302 2.545500 1.787545 1.783094 0.000000 5.115607 4.581529 3.155845 5.004601 2.697524 5.912700 3.722429 6.023115 5.338768 7.345279 2.167813 3.037358 7.893558 1.094322 3.432794 2.171188 3.910407 3.413139 2.738282 5.967792 6.921619 3.616056 3.999129 6.260511 5.213212 5.402828 6.371024 7.392164 8.164293 8.894545 7.330435 8.119413 0.000000 5.079684 5.056237 4.453106 3.736782 2.703190 3.417243 3.110372 3.303468 4.913488 3.935220 2.181983 3.706880 4.631278 3.442247 1.095077 3.960259 2.176707 3.428876 5.473658 2.917181 4.463607 4.081799 2.614645 4.201802 2.507627 5.613688 5.544090 3.511974 4.871034 5.371402 4.129786 5.341689 4.338489 0.000000 2.982860 7.277810 5.918045 6.102472 4.650565 5.867247 5.187903 5.746197 7.290392 6.098725 3.435132 5.651881 6.524835 3.909641 2.178528 3.464958 1.093453 2.175327 4.751634 5.183888 6.867150 5.916853 4.477871 6.642158 4.888234 7.856416 8.008732 5.447149 7.067898 7.048233 5.800269 7.351755 5.003775 2.511194 0.000000 3.113982 8.058807 6.289478 7.863119 5.717397 8.557809 6.440827 8.745091 8.536302 9.781796 4.518423 6.407577 10.298256 3.290564 4.902686 2.176466 4.241203 2.901697 1.105559 8.219210 9.600340 6.345912 6.161050 9.257458 7.838803 8.552915 9.585957 9.489414 10.692884 11.131112 9.569428 10.774837 3.528745 5.982783 4.997645 0.000000 4.349393 6.891825 5.018830 7.270407 4.972596 8.115712 5.906044 8.199520 7.675645 9.400491 4.043781 5.332510 9.844254 2.631816 4.872236 2.167383 4.647920 3.480285 1.102245 8.009660 9.151429 5.723081 5.938938 8.514108 7.297382 7.658235 8.722226 9.311944 10.293885 10.779037 9.138464 10.148725 2.361198 5.945587 5.613998 1.791653 0.000000 3.146305 7.842825 5.532329 8.109492 5.708069 8.688454 6.783211 8.563092 8.679303 9.558684 4.494337 6.102576 9.817233 3.270473 4.885522 2.171120 4.237870 2.908675 1.105682 8.470296 9.778809 6.852920 6.655717 8.977380 7.549904 8.846024 9.667699 9.364483 10.551110 10.652206 8.973346 10.217280 3.495329 5.955609 4.996065 1.773832 1.787906 0.000000 C14H19BrN2S2 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 0 340.1971999999998 AuxInfo=1/0/N:13,19,10,8,15,17,6,14,7,9,16,11,18,12,1,4,5,3,2/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,18.1/rA:38BrSS1NNCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s6;s2s4;s8;s5;s2s3s5;s10;s11;s11;s14;s15;s1s16s17;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3957465 0.1157881 0.1032105 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= 12720 NPrTT= 61514 LenC2= 11325 LenP2D= 34979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 5.87D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 237 237 238 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1462.52789485496 -1462.56722839447 -0.039333539516 -1462.72850664135 -0.161278246879 -1461.67192600508 1.056580636269 -1462.71020346686 -1.038277461776 -1462.82813942904 -0.117935962180 -1462.82948350003 -0.001344070996 -1462.83007218472 -0.000588684687 -1462.83028265879 -0.000210474066 -1462.83029210892 -0.000009450130 -1462.83029259738 -0.000000488466 -1462.83029272643 -0.000000129045 -1462.83029273148 -0.000000005053 -1462.83029273213 -0.000000000645 -1462.83029273220 -0.000000000075 -1462.83029273221 -0.000000000014 -1462.83029273 16 1.448384937349e+03 -6.780175481371e+03 2.196280147619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719570. IVT= 202045 IEndB= 202045 NGot= 939524096 MDV= 485247872 LenX= 485247872 LenY= 485187406 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523467 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461528958. 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.41D+02 1.17D+01. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.30D+02 2.02D+00. 114 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.44D+00 1.79D-01. 114 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.12D-03 2.65D-03. 71 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.16D-08 2.72D-05. 8 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 9.53D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.49D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.792 -12.773 194.788 -19.358 -15.926 170.375 515.589 -35.103 355.263 -68.258 -66.641 367.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3606.900S 2017-11-20T20:37:12.000+01:00 -88.09143 -88.03210 -14.05834 -14.03507 -9.99981 -9.98904 -9.96909 -9.96902 -9.96515 -9.94540 -9.94058 -9.93047 -9.92842 -9.92372 -9.90156 -9.90140 -9.89809 -9.88507 -7.69208 -7.63401 -5.71524 -5.71000 -5.70223 -5.65765 -5.65020 -5.64507 -0.91675 -0.86927 -0.80886 -0.75681 -0.73449 -0.72982 -0.71818 -0.68736 -0.67963 -0.64963 -0.63800 -0.63563 -0.59697 -0.57837 -0.56197 -0.54481 -0.52901 -0.50372 -0.48390 -0.46722 -0.45439 -0.44501 -0.43723 -0.42316 -0.41021 -0.40587 -0.39416 -0.38667 -0.38527 -0.38282 -0.37103 -0.36769 -0.35640 -0.34837 -0.34047 -0.33546 -0.33460 -0.32926 -0.32216 -0.31537 -0.30887 -0.30116 -0.29470 -0.28806 -0.28526 -0.25846 -0.24213 -0.23315 -0.21160 -0.20247 -0.18790 -0.17245 -0.06930 -0.05542 -0.05134 -0.04798 -0.01726 0.00226 0.03496 0.04669 0.04939 0.05353 0.05802 0.06412 0.07889 0.08196 0.09187 0.09948 0.10457 0.10878 0.11613 0.12082 0.12325 0.12927 0.13196 0.14112 0.15290 0.15459 0.15814 0.16031 0.16591 0.17063 0.17523 0.17691 0.17872 0.18588 0.19770 0.20047 0.20747 0.21366 0.22054 0.23052 0.23275 0.24456 0.25108 0.25748 0.25867 0.26921 0.27186 0.27756 0.28948 0.29350 0.30329 0.31463 0.31619 0.32012 0.32203 0.32497 0.33303 0.34289 0.35151 0.35288 0.35853 0.36143 0.36350 0.37358 0.37974 0.38738 0.39700 0.40946 0.41911 0.42267 0.42470 0.42786 0.43599 0.44832 0.45514 0.45880 0.46394 0.46794 0.47506 0.49465 0.49598 0.50941 0.51715 0.53418 0.54069 0.55514 0.56102 0.57135 0.59712 0.60321 0.63080 0.63553 0.65217 0.67384 0.68576 0.69337 0.72132 0.73465 0.75764 0.77507 0.78259 0.82482 0.83054 0.84701 0.85713 0.86550 0.87508 0.90301 0.92134 0.92291 0.95139 0.95200 0.98097 0.99726 0.99825 1.01279 1.02070 1.03156 1.04820 1.07065 1.07230 1.08261 1.08898 1.10032 1.10325 1.11874 1.13424 1.13968 1.15631 1.19042 1.21170 1.25707 1.27728 1.28857 1.32551 1.34324 1.38547 1.43578 1.49786 1.52108 5.13047 5.14392 5.16394 5.20141 5.20648 5.22630 7.36373 7.48699 7.72947 22.28595 22.43782 22.46056 22.51144 22.52785 22.56069 22.57236 22.59674 22.62680 22.63924 22.64879 22.66920 22.68866 22.77600 31.48147 31.52049 191.59235 191.74505 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 38 Br S S N N 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 H H H H H H 0.005792 0.257720 0.065541 -0.018960 -0.087461 -0.391235 -0.406925 -0.341599 -0.665718 -0.341167 0.465347 -0.661656 -0.688904 -0.500954 -0.378109 0.574785 -0.166871 -0.395220 -0.817667 0.205603 0.221063 0.263422 0.256594 0.229335 0.221019 0.284839 0.268358 0.189035 0.191276 0.215580 0.217080 0.216409 0.277092 0.245709 0.250953 0.249223 0.233515 0.257157 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 Br S S N N C C C C C C C C C C C C C C 0.005792 0.257720 0.065541 -0.018960 -0.087461 0.035430 0.113091 0.108755 -0.112521 0.039143 0.465347 -0.661656 -0.039834 -0.223862 -0.132400 0.574785 0.084082 -0.395220 -0.077771 0.00000 5.96526417e-01 8.74932426e-01 -1.96041356e+00 3.02791610e+02 -1.27732408e+01 1.94787791e+02 -1.93576901e+01 -1.59260174e+01 1.70374605e+02 -3.1098 0.0012 0.0022 0.0025 4.7483 9.1456 16.1284 26.5063 39.2415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7503 26.4816 39.1444 44.2165 45.8493 77.5960 84.8571 114.8598 123.9852 127.4075 140.1001 164.8295 168.4020 202.6688 221.1879 225.2048 266.4345 279.7378 314.0061 321.7806 344.9280 362.1271 388.0678 417.2228 438.3434 443.1364 462.8764 483.4983 521.2269 532.6541 542.7899 567.9577 616.9928 654.2368 712.2808 723.5885 729.6814 784.5002 811.3334 856.7190 872.9301 887.0053 900.9293 903.8229 910.8608 931.9087 945.7100 978.8025 1000.2729 1006.6354 1010.8281 1047.6949 1049.9974 1066.4855 1091.4284 1111.4680 1113.5848 1133.7105 1170.0891 1183.8374 1215.7172 1222.1086 1252.5511 1265.2413 1270.3526 1273.2856 1294.6786 1305.4558 1343.0660 1352.4149 1356.3252 1364.2626 1369.2274 1390.2117 1392.2534 1404.4229 1405.7769 1444.2280 1452.2193 1455.0477 1463.4290 1468.2263 1469.3690 1474.9707 1477.9812 1479.1007 1490.0971 1573.6351 1601.0596 2957.6179 2971.4098 2977.5504 2984.7148 2984.8313 2993.9320 3002.4702 3024.0991 3038.9317 3059.8067 3063.4739 3075.6657 3076.2065 3092.6318 3097.2247 3131.0547 3145.7563 3156.9656 3172.0241 4.2180 4.2692 3.7700 5.1746 4.1513 2.0375 6.7577 4.4175 2.1371 5.5566 1.0629 3.6125 7.5665 4.3958 3.0393 1.1908 6.6774 5.1169 5.0120 4.3282 4.5639 4.9715 4.1966 3.6815 3.0206 2.9514 3.7620 3.2107 7.6635 5.5375 5.4547 5.0116 5.1893 7.4152 3.5746 6.0048 1.0832 1.1818 1.4160 3.3262 2.6544 1.6674 2.3569 1.9715 2.0588 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