Gaussian 09 GINC-KIMIK2063 CBGUSER 000292064 EM64L-G09RevD.01 10-Apr-2018 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 249.67449999999985 0 1 AuxInfo=1/0/N:7,16,12,13,8,9,10,11,14,15,6,17,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClS1NC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s5;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12s13;s1s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24556.inp" -scrdir="/scratch/" chk=000292064.chk nprocshared=4 mem=3GB #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 000292064 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 35 32 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 34.9688527 31.9720718 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 3 0 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 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 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 4 5 7 8 9 6 10 11 18 19 20 12 21 13 22 14 23 15 24 16 25 16 26 17 27 17 28 29 1.7253 1.6516 1.4568 1.3598 1.4845 1.4035 1.4034 1.4818 1.4039 1.4039 1.1037 1.104 1.1046 1.3969 1.0902 1.3974 1.0878 1.3968 1.0911 1.3967 1.0913 1.3993 1.0899 1.3985 1.0895 1.3972 1.0902 1.3972 1.0902 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 8 2 2 3 5 5 10 3 3 3 18 18 19 4 4 12 4 4 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 1 1 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 8 9 9 3 6 6 10 11 11 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 16 26 26 17 27 27 17 28 28 13 29 29 14 15 15 121.5752 116.0958 122.2779 119.7363 118.9356 121.3108 121.3931 119.2646 119.3423 119.7513 119.7112 120.4836 110.6941 110.9323 110.9696 108.2479 107.6558 108.2204 118.8373 120.6786 120.4705 118.9311 120.6995 120.3615 119.9378 120.0865 119.9681 119.9263 120.0934 119.9735 120.4488 119.5818 119.9681 120.3526 119.6483 119.9975 118.7277 120.636 120.6341 118.7385 120.6254 120.6336 120.1184 119.9144 119.9655 118.9086 118.9119 122.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 8 8 2 2 3 3 5 5 11 11 5 5 10 10 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 9 8 9 2 6 2 6 18 19 20 18 19 20 12 21 12 21 13 22 13 22 10 11 10 11 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 17 27 17 27 17 28 17 28 13 29 13 29 12 29 12 29 1 15 1 15 1 14 1 14 -67.2453 114.2477 115.2977 -63.2094 1.0831 -178.8513 178.3818 -1.5526 -18.9794 101.2106 -138.4507 163.5831 -76.2269 44.1118 -178.4204 2.9149 0.0503 -178.6145 178.2548 -2.7671 -0.2278 178.7503 -92.0961 85.2457 87.8397 -94.8185 178.1437 -0.8538 0.8227 -178.1748 -178.2166 0.8364 -0.8945 178.1585 0.2349 -179.3671 178.9025 -0.6995 0.122 179.6601 -178.8597 0.6785 -0.1657 -179.6315 178.8329 -0.6328 0.3067 179.7264 -178.7474 0.6722 -0.3407 -179.8602 179.2598 -0.2597 0.1587 179.6779 -179.3779 0.1413 179.6224 -0.4282 -0.9119 179.0375 -179.6931 0.3575 0.8872 -179.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7850 LenP2D= 25351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.74D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00267 0.00605 0.01404 0.01751 0.01832 0.01972 0.02002 0.02084 0.02091 0.02095 0.02104 0.02110 0.02114 0.02117 0.02118 0.02120 0.02124 0.02129 0.02130 0.02150 0.02223 0.02546 0.03746 0.07212 0.07409 0.14054 0.14951 0.15713 0.15935 0.15999 0.15999 0.16001 0.16002 0.16011 0.16034 0.16057 0.16198 0.17581 0.20936 0.21840 0.22015 0.22130 0.23112 0.23730 0.24195 0.24719 0.24949 0.25000 0.26735 0.28613 0.32615 0.32777 0.33237 0.33329 0.33352 0.34660 0.34702 0.34776 0.34785 0.34796 0.34824 0.34875 0.34950 0.35079 0.36069 0.40734 0.41651 0.41658 0.41736 0.41910 0.44745 0.45209 0.45344 0.45638 0.45725 0.46014 0.46117 0.48239 0.49177 0.59372 RFO step: Lambda=-3.38522754D-09. 1 2 0.00029379 0.00000008 0.00000008 0.00000002 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 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 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 3.44538 3.24664 2.75377 2.61652 2.80660 2.67020 2.67103 2.83261 2.68784 2.68316 2.08610 2.08998 2.07679 2.66961 2.07071 2.66686 2.06909 2.66765 2.07044 2.66418 2.06801 2.67170 2.07004 2.67398 2.07002 2.66055 2.06667 2.66421 2.06674 2.07006 2.10178 2.00599 2.17133 2.09562 2.08498 2.10165 2.14775 2.07990 2.05511 2.11533 2.09290 2.07196 1.90437 1.93928 1.92669 1.88622 1.90150 1.90498 2.08891 2.09162 2.10226 2.08891 2.08598 2.10811 2.11140 2.09337 2.07784 2.11153 2.07319 2.09833 2.09752 2.08921 2.09641 2.09803 2.08925 2.09591 2.07177 2.10809 2.10332 2.07335 2.10713 2.10264 2.09134 2.09603 2.09580 2.07758 2.07962 2.12595 -1.85373 1.33401 1.19507 -1.90038 0.16022 -2.94994 -2.87936 0.29367 -0.79858 1.27942 -2.88772 2.24601 -1.95917 0.15687 -3.09548 0.07615 -0.00048 -3.11204 3.09690 -0.06510 0.00162 3.12280 -2.22111 0.83626 0.89031 -2.33550 3.05747 -0.04721 -0.00089 -3.10557 -3.08172 0.04265 -0.02226 3.10211 0.00096 -3.13067 3.11233 -0.01930 -0.00323 3.13577 -3.12415 0.01485 0.02101 -3.11448 3.12601 -0.00947 0.02448 -3.12970 -3.09964 0.02936 -0.00256 -3.13881 3.12902 -0.00723 0.00371 3.13996 -3.13529 0.00096 3.13055 -0.01889 -0.01713 3.11661 3.13015 -0.00359 0.00112 -3.13262 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00018 -0.00020 -0.00022 0.00005 0.00004 0.00010 0.00008 0.00040 0.00040 0.00040 0.00036 0.00036 0.00036 -0.00005 -0.00005 -0.00003 -0.00003 0.00003 0.00004 0.00001 0.00002 -0.00019 -0.00021 -0.00018 -0.00019 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00004 0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00019 0.00025 0.00026 0.00031 -0.00002 -0.00009 -0.00009 -0.00016 0.00035 0.00035 0.00036 0.00042 0.00041 0.00043 0.00009 0.00004 0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00000 -0.00009 -0.00013 -0.00002 -0.00006 0.00003 0.00003 0.00006 0.00007 0.00002 -0.00003 -0.00002 -0.00006 -0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00006 -0.00002 -0.00006 -0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00004 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00007 -0.00007 -0.00001 -0.00007 0.00005 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00007 0.00006 0.00009 0.00004 -0.00006 0.00001 -0.00008 0.00075 0.00075 0.00076 0.00078 0.00077 0.00079 0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00002 0.00003 -0.00029 -0.00034 -0.00020 -0.00025 0.00003 0.00005 0.00008 0.00010 -0.00001 -0.00003 -0.00006 -0.00008 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 -0.00006 0.00002 0.00005 0.00001 0.00004 3.44541 3.24664 2.75378 2.61654 2.80662 2.67021 2.67102 2.83260 2.68784 2.68317 2.08608 2.08998 2.07679 2.66959 2.07070 2.66686 2.06908 2.66765 2.07044 2.66417 2.06801 2.67172 2.07004 2.67397 2.07002 2.66054 2.06667 2.66420 2.06674 2.07006 2.10179 2.00599 2.17132 2.09558 2.08500 2.10167 2.14775 2.07990 2.05512 2.11540 2.09283 2.07195 1.90430 1.93933 1.92667 1.88622 1.90154 1.90497 2.08890 2.09159 2.10230 2.08890 2.08598 2.10813 2.11140 2.09337 2.07783 2.11154 2.07317 2.09835 2.09752 2.08923 2.09639 2.09803 2.08926 2.09589 2.07176 2.10809 2.10333 2.07334 2.10713 2.10265 2.09134 2.09603 2.09580 2.07757 2.07962 2.12597 -1.85370 1.33408 1.19512 -1.90029 0.16025 -2.95000 -2.87935 0.29359 -0.79783 1.28017 -2.88696 2.24679 -1.95840 0.15766 -3.09545 0.07613 -0.00048 -3.11209 3.09688 -0.06511 0.00164 3.12283 -2.22140 0.83593 0.89011 -2.33575 3.05750 -0.04716 -0.00081 -3.10547 -3.08174 0.04261 -0.02232 3.10203 0.00093 -3.13068 3.11235 -0.01926 -0.00325 3.13579 -3.12417 0.01486 0.02097 -3.11448 3.12596 -0.00950 0.02448 -3.12970 -3.09962 0.02938 -0.00253 -3.13879 3.12904 -0.00722 0.00370 3.13996 -3.13533 0.00093 3.13054 -0.01892 -0.01717 3.11656 3.13017 -0.00354 0.00113 -3.13258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001370 0.000294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.837106e-09 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 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 4 5 7 8 9 6 10 11 18 19 20 12 21 13 22 14 23 15 24 16 25 16 26 17 27 17 28 29 1.8232 1.718 1.4572 1.3846 1.4852 1.413 1.4135 1.499 1.4223 1.4199 1.1039 1.106 1.099 1.4127 1.0958 1.4112 1.0949 1.4117 1.0956 1.4098 1.0943 1.4138 1.0954 1.415 1.0954 1.4079 1.0936 1.4098 1.0937 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 8 2 2 3 5 5 10 3 3 3 18 18 19 4 4 12 4 4 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 1 1 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 8 9 9 3 6 6 10 11 11 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 16 26 26 17 27 27 17 28 28 13 29 29 14 15 15 120.4233 114.9346 124.4082 120.07 119.4608 120.4158 123.0571 119.1696 117.7492 121.1994 119.9142 118.7146 109.1125 111.1125 110.3913 108.0722 108.9481 109.1471 119.6857 119.8408 120.4508 119.6859 119.5176 120.786 120.9742 119.9412 119.0514 120.9819 118.7852 120.2255 120.1792 119.7029 120.1154 120.2083 119.705 120.0866 118.7034 120.7844 120.5112 118.7943 120.7296 120.4721 119.8247 120.0939 120.0807 119.0368 119.1537 121.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 8 8 2 2 3 3 5 5 11 11 5 5 10 10 4 4 21 21 4 4 22 22 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 8 9 8 9 2 6 2 6 18 19 20 18 19 20 12 21 12 21 13 22 13 22 10 11 10 11 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 17 27 17 27 17 28 17 28 13 29 13 29 12 29 12 29 1 15 1 15 1 14 1 -106.211 76.4332 68.4723 -108.8835 9.1796 -169.0192 -164.975 16.8261 -45.7552 73.3055 -165.4541 128.6871 -112.2521 8.9882 -177.358 4.3628 -0.0277 -178.3069 177.4393 -3.7301 0.0928 178.9234 -127.2603 47.9143 51.0109 -133.8144 175.1804 -2.7049 -0.0508 -177.9361 -176.5697 2.4435 -1.2757 177.7375 0.0548 -179.3741 178.3233 -1.1056 -0.1852 179.6665 -179.0007 0.851 1.2037 -178.4466 179.1075 -0.5428 1.4026 -179.3189 -177.5965 1.6821 -0.1468 -179.8407 179.2797 -0.4142 0.2124 179.9064 -179.6387 0.0553 179.3672 -1.0824 -0.9816 178.5689 179.3445 -0.2055 0.064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.67449999999985 AuxInfo=1/0/N:7,16,12,13,8,9,10,11,14,15,6,17,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClS1NC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s5;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12s13;s1s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.909230 0.000000 6.767832 2.629964 0.000000 8.210078 2.987853 1.456824 0.000000 5.975619 1.651585 1.359843 2.458890 0.000000 4.494243 2.704821 2.453489 3.811826 1.481773 0.000000 6.484565 4.022241 1.484545 2.495767 2.491822 2.879175 0.000000 8.942675 3.214531 2.473995 1.403541 3.153353 4.538862 3.539070 0.000000 9.013508 3.941514 2.463797 1.403413 3.482785 4.744261 3.096368 2.446788 0.000000 3.988237 3.550324 3.297651 4.620283 2.496204 1.403865 3.458197 5.583736 5.236716 0.000000 3.988349 3.490200 3.350054 4.672358 2.495745 1.403920 3.586312 5.112744 5.791851 2.437515 0.000000 10.326401 4.283144 3.745909 2.410943 4.464844 5.892532 4.706785 1.396922 2.806745 6.867137 6.503312 0.000000 10.388305 4.850455 3.740417 2.412432 4.703019 6.052237 4.386740 2.808927 1.397426 6.592372 7.046015 2.424344 0.000000 2.694323 4.774188 4.568770 5.951024 3.778489 2.424669 4.482233 6.875506 6.580562 1.396777 2.813189 8.194512 7.952428 0.000000 2.694415 4.729865 4.606391 5.991304 3.778077 2.424536 4.581239 6.497184 7.031482 2.812960 1.396731 7.890794 8.333283 2.446125 0.000000 10.982427 4.995381 4.239571 2.783090 5.102061 6.537908 5.051542 2.427029 2.425595 7.302227 7.351029 1.399268 1.398456 8.669380 8.710374 0.000000 1.725327 5.236440 5.076454 6.507438 4.250298 2.768943 4.934445 7.239713 7.344513 2.403956 2.404099 8.617565 8.706179 1.397154 1.397210 9.271546 0.000000 7.455392 4.760207 2.140114 2.559324 3.380712 3.939802 1.103714 3.454921 2.970522 4.559186 4.525986 4.420084 4.055416 5.557084 5.528796 4.668189 5.956121 0.000000 6.320703 4.451045 2.143339 3.106281 2.933866 3.092387 1.104044 4.352417 3.312884 3.195936 4.014277 5.433970 4.651330 4.158023 4.816801 5.558054 4.852544 1.788918 0.000000 5.752708 4.340904 2.144264 3.339075 2.733937 2.649051 1.104648 4.142632 4.143515 3.345689 2.950070 5.405347 5.405886 4.116219 3.799374 5.936665 4.282947 1.782696 1.789363 0.000000 8.561601 3.058610 2.702871 2.172568 3.067966 4.309409 3.768660 1.090245 3.434557 5.529771 4.607171 2.164399 3.899027 6.725843 5.987433 3.416779 6.893388 3.809075 4.708672 4.095985 0.000000 8.693400 4.310040 2.685705 2.170643 3.645272 4.685725 2.998896 3.432455 1.087804 4.892873 5.860868 3.894416 2.161672 6.182577 6.975939 3.412562 7.088170 2.997284 2.837999 4.096872 4.333431 0.000000 4.853641 3.600200 3.335891 4.466833 2.707916 2.167249 3.576621 5.577647 4.811740 1.091065 3.424897 6.745036 6.134794 2.159610 3.903838 6.985385 3.396985 4.620988 3.087344 3.778870 5.720920 4.318328 0.000000 4.853943 3.494381 3.427503 4.562084 2.707355 2.167571 3.794157 4.708946 5.832289 3.425156 1.091305 6.071837 6.972303 3.904294 2.159825 7.075709 3.397349 4.563029 4.472297 3.140670 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97427 1.01008 1.08637 0.92506 1.78378 1.80244 1.80285 0.22824 0.22730 0.22726 0.68906 0.92012 0.92549 0.53585 0.94878 0.95653 0.74102 1.22739 0.97723 1.00880 1.06288 0.87414 1.80827 1.79423 1.79515 0.21001 0.21264 0.21256 0.81787 0.63136 0.64180 0.85179 0.50792 0.56814 1.15919 0.83101 0.82180 0.71167 0.96454 1.04110 1.07421 0.06765 0.18599 0.25846 1.17439 0.81404 0.76297 0.33832 0.79624 0.93241 0.84377 -0.15893 -0.06390 0.10739 1.17442 0.81387 0.76459 0.61110 0.91174 0.84976 0.81361 0.23523 0.19195 0.20937 1.17431 0.81382 0.75537 0.38173 0.89990 0.85902 0.86230 -0.19492 -0.01355 0.00113 1.17425 0.81432 0.73336 0.71974 0.95686 0.84670 0.88496 0.20605 0.14240 0.17250 1.17438 0.81401 0.75760 0.51575 0.93306 0.90154 0.78725 0.04904 0.16496 0.22123 1.17435 0.81405 0.75421 0.52315 0.92721 0.90878 0.79799 0.06381 0.18410 0.20812 1.17436 0.81401 0.75343 0.53533 0.92084 0.84456 0.86059 0.07621 0.18579 0.19085 1.17437 0.81399 0.75318 0.53756 0.91646 0.85646 0.85134 0.05332 0.20090 0.19982 1.17438 0.81413 0.75631 0.51424 0.92009 0.91115 0.79146 -0.00787 0.13121 0.20107 1.17438 0.81414 0.75622 0.51074 0.92297 0.90597 0.79308 0.02352 0.09325 0.22022 1.17435 0.81407 0.75339 0.50099 0.92122 0.85626 0.85355 0.02204 0.17835 0.13031 1.17435 0.81407 0.75353 0.49986 0.92585 0.84777 0.85734 0.04702 0.11976 0.16096 1.17439 0.81415 0.75656 0.52229 0.94460 0.88832 0.78671 0.14612 0.02067 0.18788 1.17438 0.81400 0.75484 0.60594 0.79371 0.89958 0.90523 -0.05669 0.13145 0.12712 0.50926 0.24585 0.51195 0.24500 0.50884 0.23091 0.51492 0.21699 0.51746 0.23979 0.51606 0.22834 0.51556 0.22808 0.51809 0.24818 0.51844 0.24925 0.51372 0.22856 0.51363 0.22855 0.51854 0.24631 -2.2832 -2.9825 2.7833 4.6750 -112.4663 -108.7826 -113.9063 1.4138 -0.1322 10.2588 -0.7479 2.9358 -2.1879 1.4138 -0.1322 10.2588 -240.5477 -17.8819 38.1117 -45.5644 7.9561 6.7561 -20.8642 -11.7596 18.1939 2.6392 -7711.1364 -791.0715 -555.5561 181.0408 63.2014 163.1702 58.7734 15.6568 37.7739 -1361.0995 -1403.1095 -210.3367 115.7265 -0.3482 55.7724 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 0 249.67449999999985 AuxInfo=1/0/N:7,16,12,13,8,9,10,11,14,15,6,17,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClS1NC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s5;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12s13;s1s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.081975 0.000000 6.938154 2.732032 0.000000 8.359158 3.072719 1.457234 0.000000 6.139901 1.718050 1.384605 2.466601 0.000000 4.643229 2.776493 2.469143 3.816610 1.498953 0.000000 6.744287 4.120080 1.485188 2.480756 2.539093 2.947239 0.000000 9.329008 3.840533 2.486676 1.413007 3.457189 4.804077 3.145177 0.000000 8.931313 3.517662 2.479403 1.413451 3.223894 4.511901 3.481585 2.452897 0.000000 4.104530 3.922347 3.066369 4.406170 2.545344 1.422343 3.120278 5.552518 4.864472 0.000000 4.105966 3.249418 3.638214 4.929331 2.526990 1.419868 4.059049 5.712026 5.734327 2.445331 0.000000 10.685805 4.794637 3.777605 2.443247 4.705540 6.117090 4.428709 1.412696 2.828237 6.821788 7.042287 0.000000 10.339681 4.538794 3.771563 2.442377 4.535626 5.889317 4.672295 2.827738 1.411244 6.274345 7.058664 2.447660 0.000000 2.792509 5.076855 4.438174 5.808117 3.841783 2.466284 4.296631 6.914489 6.260153 1.411662 2.831243 8.210035 7.666902 0.000000 2.795737 4.579177 4.847119 6.212395 3.828096 2.462622 5.011635 7.036348 6.961965 2.829355 1.409823 8.389106 8.325297 2.462157 0.000000 11.144233 5.094005 4.279650 2.823211 5.146373 6.577434 5.060107 2.450029 2.450174 7.130864 7.631501 1.413805 1.415011 8.540633 8.962847 0.000000 1.823215 5.324018 5.146748 6.558694 4.316984 2.820014 5.088814 7.535209 7.162173 2.425706 2.426929 8.882710 8.567702 1.407901 1.409837 9.342017 0.000000 7.606039 4.680852 2.120860 2.639538 3.285490 3.856581 1.103914 2.777949 3.804531 4.180098 4.802366 3.998258 4.766950 5.301219 5.792262 4.848168 5.986423 0.000000 6.962253 4.789220 2.147617 2.875207 3.220167 3.516463 1.105969 3.697843 3.489947 3.257902 4.768132 4.796405 4.637814 4.371419 5.584605 5.190812 5.399482 1.788651 0.000000 5.816750 4.334144 2.133301 3.406608 2.658343 2.509481 1.098988 4.040900 4.426972 2.630059 3.410910 5.392648 5.686105 3.583039 4.177259 6.091777 4.228782 1.792839 1.796735 0.000000 9.135270 4.072570 2.707581 2.176735 3.577418 4.770429 3.098395 1.095770 3.443074 5.633798 5.484489 2.182994 3.923214 6.910932 6.777855 3.445255 7.381171 2.503765 3.874654 3.800344 0.000000 8.397103 3.521593 2.689204 2.172939 3.165459 4.231085 3.671031 3.440054 1.094913 4.358307 5.522690 3.922979 2.184537 5.694604 6.636973 3.447037 6.686507 4.260907 3.505275 4.488860 4.339615 0.000000 4.959357 4.186060 2.886388 4.047685 2.766250 2.186104 2.865625 5.296520 4.290169 1.095628 3.441610 6.463168 5.668525 2.166861 3.924773 6.622065 3.416325 3.966285 2.657986 2.695933 5.543789 3.687082 0.000000 4.972069 2.968370 3.874254 4.987512 2.716157 2.170259 4.480786 5.571132 5.879741 3.432905 1.094342 6.851646 7.102568 3.925057 2.176814 7.529607 3.423970 5.053493 5.337248 3.947031 5.253435 5.817155 4.341275 0.000000 11.478643 5.597386 4.658437 3.434894 5.563397 6.948577 5.178981 2.174678 3.923618 7.724761 7.765159 1.095418 3.441645 9.088702 9.115353 2.180113 9.687218 4.569970 5.614625 6.087007 2.510890 5.018298 7.424107 7.480179 0.000000 10.902093 5.208208 4.650267 3.434206 5.308630 6.591262 5.545374 3.923136 2.173386 6.851614 7.793642 3.441269 1.095408 8.203396 9.012726 2.180881 9.170590 5.730704 5.370944 6.543846 5.018555 2.514531 6.163661 7.887657 4.348524 0.000000 2.921804 5.994104 5.156837 6.464943 4.725405 3.459637 4.866927 7.625163 6.782936 2.183835 3.924639 8.875277 8.163425 1.093635 3.450206 9.114489 2.177542 5.878789 4.708940 4.213267 7.686605 6.124963 2.503508 5.018220 9.785028 8.614033 0.000000 2.925681 5.243397 5.769444 7.097553 4.707024 3.455709 5.948877 7.817927 7.900958 3.922992 2.181623 9.165331 9.234401 3.449756 1.093670 9.805109 2.178900 6.641177 6.592092 5.082788 7.471112 7.621353 5.018375 2.519729 9.826970 9.943390 4.348365 0.000000 12.229376 6.052249 5.375027 3.918638 6.219855 7.660518 6.119882 3.442489 3.442233 8.205974 8.700060 2.179892 2.180836 9.614970 10.040401 1.095430 10.427491 5.850262 6.204606 7.162862 4.351012 4.353255 7.668445 8.562636 2.512702 2.513198 10.167907 10.870860 0.000000 1.2004439 0.1547831 0.1487991 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= 197 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7829 LenP2D= 25155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.92D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1452.32537329653 -1452.39433197258 -0.068958676043 -1452.53439472088 -0.140062748304 -1452.52992840229 0.004466318586 -1452.56455499282 -0.034626590524 -1452.56802598187 -0.003470989051 -1452.56833679791 -0.000310816042 -1452.56836089241 -0.000024094500 -1452.56836522226 -0.000004329847 -1452.56832290754 0.000042314715 -1452.56832292459 -0.000000017043 -1452.56832303606 -0.000000111472 -1452.56832332646 -0.000000290401 -1452.56832335654 -0.000000030077 -1452.56832335959 -0.000000003056 -1452.56832335970 -0.000000000103 -1452.56832335973 -0.000000000034 -1452.56832335971 0.000000000020 -1452.56832336 18 1.447949636100e+03 -6.021801488809e+03 1.820637736817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98270832e-01 -1.17342136e+00 1.09505282e+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 17 16 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 0.045873252 -0.007286117 0.003752666 -0.006515717 0.036143702 -0.032316455 -0.008103746 -0.016756745 0.017347954 0.013594857 -0.002235981 0.000864797 0.001275205 -0.008909402 0.009681519 -0.008788661 -0.002384032 0.002506783 0.003020209 -0.003782518 0.003458253 0.003426992 0.002604708 0.002380224 0.004883299 -0.001085878 0.000368861 -0.003060287 -0.005110660 -0.003552465 -0.002045250 0.004351374 0.005178497 -0.003384950 0.009574672 0.004689016 -0.007919043 -0.007712152 -0.004048967 0.000683662 -0.004510050 -0.005633014 0.001298014 0.005259627 0.004941308 -0.010592732 0.000343728 -0.001638455 -0.021605300 0.003161355 -0.001559164 -0.000724567 0.002889925 -0.002924424 0.000891030 -0.001733170 0.000178236 -0.000139864 0.000329845 -0.002233592 0.002290324 0.000397948 0.000807356 0.003270173 -0.003714948 -0.001462318 -0.001596299 -0.001157108 -0.001604269 -0.001395793 0.001439297 0.001090849 -0.001683436 0.003040188 0.001454543 -0.002446528 -0.002969376 -0.001605473 0.001905170 -0.001576420 -0.001204095 0.002076970 0.000916399 0.001457594 -0.004486986 0.000471789 -0.000375766 0.045873252 0.008938668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.58247793010 -1452.58249708946 -0.000019159366 -1452.58249684583 0.000000243631 -1452.58249717046 -0.000000324629 -1452.58249719894 -0.000000028474 -1452.58249721308 -0.000000014140 -1452.58249721316 -0.000000000087 -1452.58249721320 -0.000000000033 -1452.58249721 8 1.447103057763e+03 -5.982981832138e+03 1.801684130859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708035 -88.031240 -14.060986 -9.987164 -9.976103 -9.958295 -9.946144 -9.937753 -9.930283 -9.929971 -9.927732 -9.925186 -9.920321 -9.919121 -9.919026 -9.918050 -9.917479 -9.187051 -7.632994 -7.012777 -6.999154 -6.998709 -5.656421 -5.650397 -5.643123 -0.900552 -0.817941 -0.787203 -0.771416 -0.720690 -0.699820 -0.691836 -0.687644 -0.668876 -0.623873 -0.586378 -0.569436 -0.561467 -0.551040 -0.515095 -0.485467 -0.469499 -0.443122 -0.438852 -0.432028 -0.426853 -0.408764 -0.405817 -0.398962 -0.393625 -0.385846 -0.377144 -0.358506 -0.347336 -0.336546 -0.333539 -0.328169 -0.320762 -0.312377 -0.304654 -0.285433 -0.273492 -0.247824 -0.242480 -0.238253 -0.227771 -0.193564 -0.167286 -0.086641 -0.057836 -0.050939 -0.048561 -0.032765 -0.019105 0.061599 0.067514 0.074018 0.079939 0.082562 0.099719 0.114357 0.122224 0.124299 0.129888 0.135069 0.139294 0.143140 0.149531 0.151506 0.161210 0.176427 0.184505 0.194493 0.197856 0.210035 0.218192 0.230918 0.238823 0.247805 0.257969 0.269698 0.273227 0.278397 0.284883 0.294125 0.304689 0.322718 0.325077 0.330410 0.336432 0.338055 0.343580 0.344944 0.352673 0.360373 0.360691 0.380451 0.381467 0.389192 0.394162 0.397197 0.400037 0.406351 0.411235 0.419767 0.423764 0.426876 0.437948 0.445428 0.455277 0.472566 0.480880 0.491476 0.499344 0.510636 0.513959 0.535968 0.571359 0.576179 0.596261 0.599444 0.607216 0.613466 0.626190 0.627269 0.640348 0.643151 0.661139 0.684045 0.687216 0.706003 0.730236 0.739269 0.751628 0.778811 0.780757 0.797310 0.872983 0.881566 0.888655 0.903692 0.915106 0.938755 0.953242 0.957245 0.960770 1.016251 1.030539 1.037167 1.075398 1.080449 1.101637 1.106321 1.122377 1.151828 1.153104 1.180335 1.214830 1.224579 1.240526 1.316168 1.341835 1.442944 1.460055 1.502295 5.158258 5.208884 5.225183 5.870277 5.901057 5.905132 7.469470 8.799907 22.259959 22.324155 22.486843 22.509968 22.547721 22.552282 22.562172 22.569791 22.623885 22.638464 22.663256 22.680785 22.757246 22.764865 31.517359 191.715435 217.700712 137.016892 121.096062 22.046261 15.957588 15.956689 15.956190 15.956905 15.954427 15.954490 15.954846 15.954745 15.954655 15.954622 15.954506 15.956184 15.955953 15.956316 21.398083 18.391609 20.479103 20.497453 20.497615 17.450701 17.462112 17.470572 1.856141 1.848391 1.625213 2.135560 1.906284 1.613966 1.606295 1.626519 1.945912 1.928077 1.693568 1.578757 1.457025 1.643789 1.383731 1.232677 1.325089 1.442211 1.400803 1.615557 1.342038 1.404595 1.228676 1.217831 1.207853 1.196912 1.337923 1.105447 1.807197 1.255125 1.224680 1.427144 1.362772 1.773368 1.583844 1.725735 2.378173 1.146121 1.293618 1.166523 1.636562 1.806620 1.872627 1.740990 1.394996 1.474342 1.409414 1.764589 2.657432 1.874674 1.783453 1.310655 1.371676 1.456762 1.320363 1.535357 1.210463 1.231757 1.270247 1.224306 1.260773 1.454804 1.323668 1.234083 1.605718 1.432660 1.594896 1.265796 0.998713 1.302613 1.074129 1.164910 1.323753 1.313889 1.522282 1.384337 1.395403 1.478134 1.500471 1.520399 1.495804 1.599245 1.581661 1.599714 2.053119 1.717666 1.601682 1.856404 1.613557 1.811980 1.766369 1.569021 2.133616 1.823063 1.763683 1.755446 1.685588 1.981702 2.046603 2.018785 2.190127 2.007521 1.915077 2.198054 1.869366 1.978347 1.725951 1.970435 2.305279 2.299307 2.173928 1.911918 2.531897 2.470203 2.501350 2.050855 3.101959 3.216911 2.491951 2.489409 2.244251 2.316631 2.304452 2.725062 2.980102 2.584125 2.543611 2.486699 2.600560 2.615164 2.636910 2.715477 2.771029 2.911637 2.820525 2.957191 2.913186 2.879718 3.014819 3.105620 2.943635 3.149137 3.111664 3.117107 2.834503 2.758478 2.711182 2.978543 2.803940 2.731451 2.596648 3.002777 2.720079 2.681093 2.758239 2.715001 2.818224 2.966264 3.421735 3.676037 13.855057 13.930076 13.842886 16.519045 16.515139 16.580422 29.746065 34.857178 57.407251 57.406260 57.408649 57.401853 57.405895 57.405359 57.401015 57.401582 57.392783 57.390846 57.395882 57.397024 57.381574 57.382892 80.069963 495.204288 561.916369 1.447103057763D+03 PT4995.400S 2018-04-10T11:33:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S 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 -0.011340 0.056801 -0.115633 0.453302 -0.575639 0.460893 -0.651158 -0.318819 -0.355775 -0.355969 -0.357399 -0.206169 -0.214501 -0.204536 -0.200512 -0.241693 -0.149554 0.244895 0.243050 0.260252 0.268088 0.242756 0.255600 0.256351 0.233728 0.232306 0.257712 0.257815 0.235147 0.00000 -9.95829 -9.94614 -9.93775 -9.93028 -9.92997 -9.92773 -9.92519 -9.92032 -9.91912 -9.91903 -9.91805 -9.91748 -9.18705 -7.63299 -7.01278 -6.99915 -6.99871 -5.65642 -5.65040 -5.64312 -0.90055 -0.81794 -0.78720 -0.77142 -0.72069 -0.69982 -0.69184 -0.68764 -0.66888 -0.62387 -0.58638 -0.56944 -0.56147 -0.55104 -0.51509 -0.48547 -0.46950 -0.44312 -0.43885 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08826 0.92785 1.78273 1.80236 1.80243 0.22883 0.22733 0.22786 0.66897 0.91845 0.91356 0.57989 0.95204 0.97896 0.74104 1.22735 0.97776 1.00867 1.06683 0.88382 1.80858 1.79124 1.79584 0.21007 0.21330 0.21249 0.82009 0.59039 0.64877 0.88396 0.46817 0.63757 1.15920 0.83104 0.81692 0.74416 0.95899 1.05639 1.05482 0.10364 0.21629 0.23051 1.17440 0.81401 0.76212 0.34999 0.79900 0.84233 0.92239 -0.15764 0.10797 -0.07681 1.17456 0.81393 0.75982 0.64737 0.88438 0.83821 0.78701 0.21422 0.14402 0.21208 1.17437 0.81392 0.75429 0.41459 0.89504 0.91024 0.79224 -0.18204 -0.20102 0.18438 1.17426 0.81431 0.73372 0.72753 0.96646 0.87384 0.84668 0.20768 0.15330 0.15189 1.17438 0.81406 0.75411 0.53472 0.91849 0.79410 0.90233 0.06479 0.20526 0.19908 1.17440 0.81404 0.75633 0.53193 0.92660 0.79146 0.89158 0.06360 0.22631 0.14125 1.17439 0.81401 0.75255 0.54633 0.92363 0.91112 0.77559 0.08726 0.11902 0.22513 1.17442 0.81400 0.75708 0.55482 0.90949 0.93810 0.75256 0.03114 0.19452 0.22010 1.17442 0.81415 0.75657 0.52220 0.91576 0.79127 0.89637 0.03143 0.21787 0.08792 1.17442 0.81415 0.75658 0.52425 0.91150 0.78909 0.90308 -0.00651 0.20239 0.13948 1.17438 0.81409 0.75284 0.51977 0.90822 0.92709 0.78372 -0.01675 0.13906 0.22153 1.17438 0.81409 0.75372 0.52230 0.93237 0.90550 0.78046 0.07524 0.02695 0.22137 1.17443 0.81417 0.75643 0.53549 0.93866 0.78354 0.87852 0.14111 0.18619 0.02852 1.17452 0.81399 0.75274 0.64346 0.75739 0.93994 0.83003 -0.04255 0.00034 0.23140 0.51171 0.23709 0.51100 0.25210 0.51002 0.22718 0.51387 0.24308 0.51335 0.23654 0.51537 0.23988 0.51028 0.21764 0.51541 0.25508 0.51525 0.25453 0.51146 0.23062 0.51093 0.23128 0.51535 0.25259 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 Cl S 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 -0.052360 0.014073 -0.171961 0.462248 -0.475604 0.443982 -0.649664 -0.361313 -0.317493 -0.329029 -0.346227 -0.207966 -0.208416 -0.223933 -0.206391 -0.237072 -0.101262 0.251205 0.236903 0.262803 0.243053 0.250105 0.244755 0.272076 0.229506 0.230214 0.257923 0.257787 0.232058 0.00000 -9.87452153e-01 -1.21393311e+00 1.04758927e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5099 -3.0855 2.6627 4.7864 -112.8577 -112.6519 -111.3519 3.7440 0.4255 7.6261 -0.5706 -0.3647 0.9353 3.7440 0.4255 7.6261 -263.2429 -21.7527 44.5992 -12.3295 24.6892 12.9541 -61.2533 -10.3557 17.2075 -6.5935 -7946.9168 -825.8850 -563.8207 278.5553 132.7982 215.9026 65.7986 83.2166 62.5720 -1455.9924 -1401.6053 -237.7090 100.3213 19.5477 71.1919 0 -1452.5824972 9.239E-9 5.708E-6 -0.4242164,-0.2711523,0.6953687,2.7835883,0.316365,5.6697828 C01 [X(C14H12Cl1N1S1)] -0.9874522 -1.2139331 1.0475893 @ 0.000006462 -0.000010444 -0.000003110 0.000006732 -0.000000113 -0.000000347 0.000002436 0.000004148 0.000014478 -0.000008299 0.000000141 -0.000013812 0.000003426 0.000002945 -0.000008657 -0.000004884 -0.000015023 -0.000000557 -0.000002651 -0.000000588 0.000002545 -0.000005279 0.000010560 0.000005338 0.000001777 0.000000604 0.000007650 0.000006682 -0.000001016 0.000001762 0.000006862 0.000000380 -0.000007880 0.000010860 0.000007138 0.000007063 -0.000002314 0.000004870 0.000007115 -0.000000517 -0.000007401 0.000000716 0.000003326 -0.000005664 -0.000005837 0.000000834 0.000001826 -0.000004889 -0.000018996 -0.000003037 -0.000001824 -0.000002192 0.000005274 -0.000002892 0.000000279 -0.000000117 0.000005364 -0.000000452 0.000004466 0.000000614 0.000003961 0.000004938 -0.000001279 -0.000004133 -0.000001817 0.000003313 -0.000001064 -0.000003631 0.000000665 0.000001234 -0.000002554 -0.000007859 0.000000911 0.000008560 -0.000000857 -0.000003242 0.000000407 0.000005032 -0.000003975 -0.000006338 0.000001340 0.000001684 -0.000005566 -0.000006639 0.000000532 0.000007055 0.000003443 249.67449999999985 AuxInfo=1/0/N:7,16,12,13,8,9,10,11,14,15,6,17,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClS1NC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s5;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12s13;s1s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292064 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.67449999999985 0 1 AuxInfo=1/0/N:7,16,12,13,8,9,10,11,14,15,6,17,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClS1NC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s5;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12s13;s1s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25668.inp" -scrdir="/scratch/" chk=000292064-Freq.chk nprocshared=4 mem=3GB #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 000292064 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 35 32 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 34.9688527 31.9720718 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 3 0 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 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| 0.000155 0.000039 0.058598 0.018902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.132523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.6121441298 210 480 210 68 68 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 29 29 29 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 0 249.67449999999985 AuxInfo=1/0/N:7,16,12,13,8,9,10,11,14,15,6,17,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClS1NC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s5;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12s13;s1s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.081975 0.000000 6.938154 2.732032 0.000000 8.359158 3.072719 1.457234 0.000000 6.139901 1.718050 1.384605 2.466600 0.000000 4.643228 2.776493 2.469144 3.816611 1.498954 0.000000 6.744286 4.120080 1.485188 2.480757 2.539093 2.947240 0.000000 9.329008 3.840533 2.486676 1.413007 3.457190 4.804078 3.145178 0.000000 8.931312 3.517662 2.479403 1.413450 3.223893 4.511901 3.481585 2.452897 0.000000 4.104530 3.922346 3.066370 4.406170 2.545344 1.422343 3.120278 5.552518 4.864471 0.000000 4.105966 3.249417 3.638214 4.929331 2.526990 1.419867 4.059049 5.712026 5.734326 2.445330 0.000000 10.685805 4.794637 3.777605 2.443247 4.705540 6.117090 4.428709 1.412696 2.828238 6.821788 7.042287 0.000000 10.339681 4.538793 3.771563 2.442376 4.535625 5.889317 4.672295 2.827738 1.411244 6.274345 7.058663 2.447660 0.000000 2.792508 5.076855 4.438174 5.808117 3.841783 2.466284 4.296631 6.914490 6.260153 1.411662 2.831244 8.210035 7.666902 0.000000 2.795737 4.579177 4.847120 6.212395 3.828097 2.462622 5.011636 7.036348 6.961965 2.829355 1.409824 8.389106 8.325297 2.462157 0.000000 11.144233 5.094006 4.279651 2.823211 5.146373 6.577435 5.060108 2.450029 2.450175 7.130865 7.631501 1.413805 1.415011 8.540634 8.962848 0.000000 1.823215 5.324017 5.146749 6.558695 4.316985 2.820014 5.088814 7.535209 7.162173 2.425706 2.426929 8.882711 8.567702 1.407901 1.409837 9.342018 0.000000 7.606038 4.680852 2.120860 2.639539 3.285490 3.856582 1.103914 2.777950 3.804531 4.180098 4.802366 3.998258 4.766949 5.301219 5.792262 4.848169 5.986424 0.000000 6.962252 4.789220 2.147617 2.875207 3.220167 3.516463 1.105968 3.697844 3.489947 3.257902 4.768132 4.796405 4.637814 4.371420 5.584605 5.190812 5.399482 1.788651 0.000000 5.816750 4.334144 2.133301 3.406608 2.658343 2.509482 1.098987 4.040900 4.426972 2.630059 3.410909 5.392648 5.686104 3.583039 4.177259 6.091777 4.228782 1.792839 1.796736 0.000000 9.135269 4.072570 2.707581 2.176736 3.577418 4.770429 3.098396 1.095770 3.443074 5.633798 5.484489 2.182994 3.923214 6.910932 6.777856 3.445255 7.381171 2.503765 3.874654 3.800344 0.000000 8.397103 3.521593 2.689205 2.172938 3.165458 4.231085 3.671032 3.440054 1.094913 4.358308 5.522689 3.922979 2.184537 5.694604 6.636973 3.447038 6.686507 4.260908 3.505275 4.488860 4.339615 0.000000 4.959357 4.186060 2.886389 4.047685 2.766250 2.186105 2.865625 5.296520 4.290168 1.095629 3.441611 6.463168 5.668524 2.166862 3.924773 6.622066 3.416326 3.966285 2.657986 2.695933 5.543789 3.687082 0.000000 4.972069 2.968369 3.874254 4.987512 2.716158 2.170260 4.480786 5.571133 5.879741 3.432905 1.094342 6.851646 7.102567 3.925057 2.176815 7.529608 3.423971 5.053494 5.337249 3.947031 5.253436 5.817155 4.341276 0.000000 11.478642 5.597386 4.658436 3.434893 5.563397 6.948577 5.178982 2.174677 3.923619 7.724761 7.765159 1.095418 3.441645 9.088702 9.115353 2.180112 9.687218 4.569970 5.614625 6.087007 2.510890 5.018298 7.424107 7.480179 0.000000 10.902092 5.208208 4.650267 3.434205 5.308629 6.591263 5.545374 3.923136 2.173386 6.851614 7.793641 3.441269 1.095408 8.203396 9.012726 2.180881 9.170590 5.730704 5.370943 6.543846 5.018555 2.514531 6.163660 7.887657 4.348523 0.000000 2.921803 5.994104 5.156837 6.464943 4.725405 3.459637 4.866927 7.625164 6.782935 2.183835 3.924639 8.875277 8.163425 1.093635 3.450206 9.114490 2.177542 5.878789 4.708940 4.213267 7.686606 6.124963 2.503508 5.018220 9.785028 8.614033 0.000000 2.925680 5.243397 5.769444 7.097554 4.707025 3.455709 5.948877 7.817928 7.900958 3.922991 2.181624 9.165331 9.234401 3.449756 1.093670 9.805110 2.178900 6.641177 6.592092 5.082787 7.471112 7.621353 5.018375 2.519730 9.826970 9.943390 4.348364 0.000000 12.229376 6.052249 5.375027 3.918638 6.219855 7.660519 6.119883 3.442490 3.442234 8.205975 8.700060 2.179892 2.180837 9.614971 10.040402 1.095430 10.427492 5.850263 6.204607 7.162862 4.351013 4.353255 7.668445 8.562636 2.512702 2.513198 10.167907 10.870861 0.000000 C14H12ClNS 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 0 249.67449999999985 AuxInfo=1/0/N:7,16,12,13,8,9,10,11,14,15,6,17,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClS1NC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s3;s5;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12s13;s1s14s15;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2004439 0.1547831 0.1487991 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= 9045 NPrTT= 44942 LenC2= 7829 LenP2D= 25155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.92D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1452.35775619107 -1452.41352823846 -0.055772047392 -1452.53130482183 -0.117776583364 -1451.96350656146 0.567798260368 -1452.51149275161 -0.547986190151 -1452.57965681161 -0.068164060001 -1452.58226543508 -0.002608623467 -1452.58236012163 -0.000094686548 -1452.58237238232 -0.000012260694 -1452.58237627013 -0.000003887806 -1452.58247206992 -0.000095799797 -1452.58247232146 -0.000000251542 -1452.58247193704 0.000000384422 -1452.58247243708 -0.000000500038 -1452.58247246806 -0.000000030981 -1452.58247246849 -0.000000000432 -1452.58247246866 -0.000000000167 -1452.58247246868 -0.000000000021 -1452.58247247 18 1.447103281082e+03 -5.982982280172e+03 1.801684382492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138720. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.07D-14 1.11D-09 XBig12= 6.13D+02 1.34D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.07D-14 1.11D-09 XBig12= 1.74D+02 2.95D+00. 87 vectors produced by pass 2 Test12= 1.07D-14 1.11D-09 XBig12= 7.51D-01 1.57D-01. 87 vectors produced by pass 3 Test12= 1.07D-14 1.11D-09 XBig12= 6.85D-04 3.67D-03. 72 vectors produced by pass 4 Test12= 1.07D-14 1.11D-09 XBig12= 1.56D-07 3.71D-05. 11 vectors produced by pass 5 Test12= 1.07D-14 1.11D-09 XBig12= 1.58D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.11D-09 XBig12= 2.21D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.202 -10.267 145.164 2.846 10.055 129.669 492.421 -44.698 340.304 10.127 20.625 264.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734.500S 2018-04-10T11:40:57.000+02:00 -100.70803 -88.03122 -14.06099 -9.98716 -9.97610 -9.95829 -9.94614 -9.93776 -9.93029 -9.92998 -9.92773 -9.92519 -9.92032 -9.91912 -9.91902 -9.91805 -9.91748 -9.18704 -7.63298 -7.01277 -6.99915 -6.99870 -5.65641 -5.65038 -5.64311 -0.90055 -0.81794 -0.78720 -0.77141 -0.72069 -0.69982 -0.69184 -0.68765 -0.66887 -0.62387 -0.58638 -0.56943 -0.56147 -0.55104 -0.51509 -0.48547 -0.46949 -0.44312 -0.43885 -0.43203 -0.42685 -0.40876 -0.40582 -0.39896 -0.39362 -0.38585 -0.37715 -0.35851 -0.34733 -0.33654 -0.33354 -0.32817 -0.32076 -0.31238 -0.30465 -0.28543 -0.27349 -0.24782 -0.24248 -0.23826 -0.22777 -0.19356 -0.16728 -0.08664 -0.05783 -0.05094 -0.04856 -0.03276 -0.01911 0.06160 0.06752 0.07401 0.07994 0.08256 0.09972 0.11436 0.12222 0.12429 0.12989 0.13507 0.13930 0.14315 0.14953 0.15152 0.16121 0.17642 0.18450 0.19449 0.19785 0.21004 0.21818 0.23092 0.23880 0.24781 0.25796 0.26969 0.27321 0.27839 0.28488 0.29414 0.30468 0.32271 0.32509 0.33042 0.33642 0.33805 0.34357 0.34494 0.35267 0.36036 0.36070 0.38044 0.38149 0.38921 0.39414 0.39716 0.40008 0.40636 0.41123 0.41976 0.42377 0.42686 0.43794 0.44543 0.45526 0.47257 0.48089 0.49150 0.49935 0.51064 0.51396 0.53596 0.57134 0.57619 0.59626 0.59945 0.60723 0.61347 0.62620 0.62730 0.64034 0.64313 0.66114 0.68406 0.68722 0.70601 0.73025 0.73930 0.75163 0.77882 0.78077 0.79732 0.87299 0.88157 0.88866 0.90369 0.91511 0.93876 0.95324 0.95724 0.96079 1.01620 1.03051 1.03717 1.07541 1.08044 1.10165 1.10633 1.12238 1.15182 1.15310 1.18033 1.21484 1.22457 1.24054 1.31616 1.34184 1.44295 1.46005 1.50230 5.15825 5.20890 5.22516 5.87029 5.90107 5.90514 7.46949 8.79993 22.25996 22.32416 22.48684 22.50997 22.54772 22.55228 22.56217 22.56979 22.62389 22.63846 22.66326 22.68078 22.75725 22.76487 31.51735 191.71545 217.70072 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 Cl S 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 -0.052383 0.014003 -0.171986 0.462332 -0.475496 0.443868 -0.649637 -0.361433 -0.317516 -0.328987 -0.346124 -0.207956 -0.208407 -0.223932 -0.206362 -0.237086 -0.101214 0.251189 0.236892 0.262795 0.243081 0.250112 0.244744 0.272052 0.229505 0.230203 0.257899 0.257772 0.232072 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 Cl S N C C C C C C C C C C C C C C -0.052383 0.014003 -0.171986 0.462332 -0.475496 0.443868 0.101239 -0.118352 -0.067405 -0.084243 -0.074072 0.021549 0.021796 0.033967 0.051411 -0.005014 -0.101214 0.00000 -9.24670199e-01 -1.53961084e+00 5.66343391e-01 2.96202424e+02 -1.02667835e+01 1.45163720e+02 2.84631825e+00 1.00549580e+01 1.29669201e+02 -13.7155 -11.0104 -2.2843 -0.0013 -0.0010 0.0016 19.2201 30.0073 46.7298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1410 29.9592 46.7080 60.5282 91.2320 125.4886 141.7760 160.0600 195.0372 207.5025 233.8625 286.5500 329.0330 362.5156 405.3066 407.2080 409.8822 440.4727 472.9084 508.9491 548.9141 597.6503 603.0829 614.3761 637.0619 696.2865 701.8064 717.4357 763.3540 791.8862 828.7603 836.8466 843.7908 918.6729 953.7718 966.2109 973.1340 975.7735 988.4868 995.2483 1005.1490 1013.3073 1028.3574 1071.8565 1076.7233 1103.7345 1111.3538 1119.1634 1172.4954 1178.1544 1182.6688 1243.4374 1252.1622 1290.2282 1307.6838 1358.7063 1377.1796 1381.4521 1392.1027 1437.2766 1443.3954 1465.2397 1471.2247 1478.2727 1492.5625 1571.5025 1590.8135 1595.9921 1607.2725 2983.7056 3065.4679 3129.5733 3129.6571 3136.9970 3139.3306 3148.4564 3154.2055 3157.8868 3170.4629 3170.6385 3175.9676 4.2336 5.6254 6.9203 5.1230 5.5340 1.7158 5.1367 1.9643 5.7070 12.3118 4.5328 5.7837 3.0872 5.4779 2.9586 4.0638 4.1207 5.1958 5.1376 3.7116 4.5248 4.5503 6.5684 6.5106 7.0826 1.8820 6.9685 3.7126 1.9402 3.5134 1.2626 1.5835 1.2487 1.4045 1.3611 1.4389 1.4153 4.1669 5.0704 1.3929 3.7092 4.2808 2.3025 2.6499 1.5380 1.4573 1.3056 1.6319 1.0539 1.1140 1.1185 3.8137 5.6366 1.2599 1.3543 5.0656 4.6104 5.2449 3.8356 2.0615 1.3359 1.0538 2.1369 2.2110 1.2352 7.4740 6.3738 6.5156 6.2080 1.0368 1.0998 1.0928 1.0908 1.0882 1.0891 1.0928 1.0889 1.0970 1.0958 1.1017 1.0972 0.0007 0.0030 0.0089 0.0111 0.0271 0.0159 0.0608 0.0297 0.1279 0.3123 0.1461 0.2798 0.1969 0.4242 0.2864 0.3970 0.4079 0.5939 0.6770 0.5665 0.8033 0.9576 1.4076 1.4479 1.6936 0.5376 2.0222 1.1259 0.6661 1.2981 0.5110 0.6534 0.5238 0.6984 0.7295 0.7915 0.7897 2.3376 2.9190 0.8129 2.2080 2.5897 1.4346 1.7937 1.0505 1.0460 0.9501 1.2043 0.8536 0.9110 0.9217 3.4741 5.2070 1.2357 1.3644 5.5098 5.1519 5.8973 4.3795 2.5091 1.6398 1.3330 2.7252 2.8467 1.6213 10.8751 9.5036 9.7784 9.4489 5.4383 6.0890 6.3061 6.2951 6.3094 6.3239 6.3825 6.3831 6.4452 6.4899 6.5253 6.5207 0.2105 0.0779 0.1448 1.9317 2.1681 0.1411 2.4140 0.3242 1.8472 2.6368 1.6918 0.7114 2.2635 1.3885 1.1262 12.2782 7.6666 4.7845 6.0230 16.3918 9.3730 14.2831 1.9453 0.0685 2.5619 40.9733 15.3087 1.3993 45.0985 6.7294 7.0289 67.9972 0.1244 1.1470 0.4113 9.2986 1.0923 52.1202 6.5630 0.3347 14.9458 0.5610 32.1897 54.5355 10.6226 51.1912 2.6781 53.3691 0.0052 2.4629 1.1844 10.6867 73.8733 4.0456 1.1312 4.0704 88.1226 63.2862 19.4285 8.5106 43.8534 19.4351 23.6063 49.3561 57.1471 2.5376 47.6368 4.2450 13.7614 46.1566 17.6318 13.9480 2.1141 2.3428 6.4108 22.8884 0.6710 25.2531 4.6196 15.4254 1.4294 17 16 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 -0.02 -0.03 -0.09 0.01 0.03 0.01 -0.01 0.05 0.11 0.00 0.01 0.04 0.00 0.03 0.06 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