Gaussian 09 GINC-KIMIK2065 CBGUSER 000185193 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.25989999999985 0 1 AuxInfo=1/0/N:15,10,8,7,9,17,14,12,11,13,16,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31SSO1O1NNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s8;s5;s3s5s9;s1s11;s6s13;s10;s4s6s11;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6299.inp" -scrdir="/scratch/" chk=000185193.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 000185193 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 32 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 14 15 15 15 17 2 13 17 12 16 11 12 26 14 16 30 8 9 18 19 10 20 21 12 22 23 15 24 25 13 16 14 17 27 28 29 31 2.1162 1.7116 1.7405 1.2074 1.1984 1.4017 1.4322 1.0204 1.4145 1.4416 1.0094 1.5323 1.5353 1.1092 1.1102 1.5356 1.1069 1.1072 1.5121 1.1091 1.1116 1.5266 1.108 1.1082 1.3553 1.5329 1.4923 1.3419 1.096 1.0958 1.0962 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 11 11 12 14 14 16 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 12 12 22 8 8 8 15 15 24 5 5 13 3 3 5 1 1 11 6 6 13 10 10 10 27 27 28 4 4 6 2 2 14 1 2 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 13 17 12 26 26 16 30 30 9 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 15 24 25 24 25 25 13 16 16 5 9 9 11 14 14 13 17 17 27 28 29 28 29 29 6 11 11 14 31 31 94.6786 96.6168 122.8154 115.8876 120.7515 110.7063 124.4242 124.8536 111.3709 110.4915 110.4639 109.7018 109.5592 105.0639 111.1339 110.2408 110.1758 109.675 109.6387 105.8396 110.4313 109.8207 109.7754 110.8969 109.7596 106.0636 111.6676 109.9126 109.8738 109.7428 109.7286 105.7444 129.2983 122.3673 108.2753 120.6155 126.6611 112.7222 135.8384 114.0555 110.106 106.2327 133.6724 120.0895 111.6898 111.7173 111.0936 107.4478 107.3149 107.3402 122.6483 132.5673 104.6594 114.5444 118.1453 127.3102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 1 1 12 12 26 26 11 11 26 26 16 16 30 30 14 14 30 30 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 22 22 23 23 8 8 8 24 24 24 25 25 25 5 5 16 16 5 5 13 13 1 1 11 11 6 6 13 13 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 2 13 13 17 17 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 17 11 14 14 31 13 16 13 16 3 9 3 9 13 17 13 17 4 11 4 11 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 15 24 25 15 24 25 15 24 25 3 5 3 5 3 5 27 28 29 27 28 29 27 28 29 1 14 1 14 4 6 4 6 6 17 6 17 2 31 2 31 1.0776 179.0808 -1.0445 -0.9735 179.0987 132.8687 -50.2697 -38.7063 138.1553 -6.0483 174.3414 165.129 -14.4814 -0.734 178.3838 177.8762 -3.006 -175.0975 1.3048 6.2996 -177.2982 -179.9902 58.1897 -58.2604 57.821 -63.999 179.5509 -58.0024 -179.8224 63.7274 179.0991 -58.2943 57.9468 -58.2572 64.3495 -179.4095 56.589 179.1956 -64.5633 179.9929 -57.967 57.9979 -57.858 64.182 -179.853 57.9505 179.9905 -64.0445 -1.8829 177.6991 -123.8576 55.7244 119.2788 -61.1393 -60.1941 60.1876 -179.978 177.6682 -61.9501 57.8843 61.8845 -177.7338 -57.8994 -1.8803 178.2415 -179.089 1.0328 -2.9905 -178.8765 174.4523 -1.4337 179.8621 0.5996 -0.2308 -179.4934 -178.6068 1.3131 0.4142 -179.6659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 7747 LenP2D= 24258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.08D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00205 0.00275 0.00351 0.00396 0.00727 0.01085 0.01240 0.01397 0.01550 0.01649 0.01930 0.01950 0.02370 0.02533 0.03410 0.03491 0.03595 0.03643 0.03844 0.04253 0.04746 0.04793 0.04808 0.05058 0.05388 0.05503 0.05552 0.08279 0.08341 0.08384 0.08604 0.09271 0.12046 0.12231 0.12315 0.13085 0.14020 0.15293 0.15875 0.16015 0.16030 0.16139 0.20108 0.21528 0.21631 0.22014 0.22206 0.23327 0.23523 0.24379 0.24678 0.25026 0.25343 0.26863 0.28469 0.28784 0.29144 0.29231 0.29785 0.30327 0.31051 0.31672 0.32302 0.32562 0.32655 0.32712 0.32775 0.32801 0.32836 0.32966 0.33019 0.34116 0.34134 0.34312 0.35625 0.37196 0.37872 0.41219 0.42166 0.44299 0.46187 0.49566 0.55035 0.70975 0.87543 1.02290 RFO step: Lambda=-1.06505328D-07. 1 2 3 0.00188502 0.00000254 0.00000000 0.00000102 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 4.52744 3.38359 3.39127 2.42600 2.39779 2.65099 2.60219 1.93941 2.66279 2.67894 1.92369 2.91788 2.93046 2.09452 2.09003 2.92159 2.09829 2.09808 2.87660 2.09257 2.09377 2.91750 2.09568 2.09535 2.61386 2.79608 2.76971 2.59282 2.09070 2.09085 2.08875 2.06457 1.57561 1.60775 2.18916 1.99730 2.09672 1.92755 2.20662 2.14900 1.95942 1.91453 1.92144 1.91082 1.89162 1.86341 1.96854 1.91678 1.90823 1.90542 1.90535 1.85609 1.95891 1.92629 1.89497 1.93304 1.87683 1.87055 1.96938 1.90629 1.90441 1.91240 1.91270 1.85514 2.31122 2.06847 1.90349 2.13174 2.11143 2.04001 2.33349 2.06303 1.88667 1.86634 2.30432 2.11253 1.93745 1.93819 1.94461 1.87882 1.88096 1.88107 2.22028 2.22218 1.84072 2.06586 2.02536 2.19196 0.00194 3.13890 -0.00261 -0.00120 3.14145 0.00658 -3.13104 -3.14066 0.00491 -0.01068 3.12983 3.13686 -0.00582 -0.00068 3.13907 -3.13836 0.00139 -3.14139 0.00012 -0.00356 3.13796 3.13363 1.00409 -1.02623 1.00502 -1.12452 3.12835 -1.04056 3.11309 1.08277 3.03999 -1.07779 0.96768 -1.11247 1.05293 3.09840 0.91390 3.07930 -1.15841 3.12936 -1.02232 0.99881 -1.01791 1.11360 3.13473 1.00440 3.13591 -1.12615 -0.93070 2.21196 -3.09235 0.05031 1.15226 -1.98827 -1.04469 1.04484 -3.14120 3.11042 -1.08323 1.01392 1.08119 -3.11247 -1.01532 0.00283 -3.13883 3.14073 -0.00094 -0.00266 3.13901 -3.14115 0.00052 -3.14065 0.00254 0.00100 -3.13900 -3.13994 0.00049 -0.00040 3.14002 0.00007 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00006 0.00007 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00004 -0.00006 0.00003 -0.00005 0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00006 0.00001 -0.00002 0.00000 -0.00009 -0.00001 -0.00002 0.00004 0.00003 0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00009 0.00012 -0.00002 0.00001 -0.00007 0.00006 -0.00006 0.00000 0.00005 -0.00005 0.00004 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00006 0.00007 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00007 0.00001 -0.00007 -0.00009 0.00029 -0.00020 0.00018 0.00001 0.00015 0.00013 0.00026 -0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00005 0.00018 0.00020 0.00017 0.00021 0.00022 0.00020 0.00021 0.00022 0.00020 0.00090 0.00088 0.00092 0.00085 0.00083 0.00087 0.00084 0.00082 0.00086 0.00045 0.00044 0.00041 0.00043 0.00042 0.00038 0.00042 0.00041 0.00037 -0.00160 -0.00173 -0.00155 -0.00169 -0.00165 -0.00179 0.00020 0.00020 0.00020 0.00023 0.00023 0.00022 0.00023 0.00023 0.00023 0.00027 0.00030 -0.00009 -0.00006 -0.00031 -0.00025 -0.00001 0.00005 0.00007 0.00009 0.00004 0.00007 -0.00003 0.00006 -0.00006 0.00003 0.00064 0.00001 -0.00003 -0.00002 -0.00003 -0.00008 0.00001 -0.00004 -0.00014 0.00017 -0.00001 0.00001 0.00016 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0.00052 0.00059 0.00046 0.00057 -0.00115 -0.00096 -0.00128 -0.00109 -0.00152 -0.00132 -0.00015 -0.00018 -0.00017 -0.00006 -0.00009 -0.00008 -0.00012 -0.00015 -0.00014 -0.00013 -0.00028 0.00035 0.00020 0.00029 0.00036 -0.00012 -0.00004 -0.00041 -0.00028 -0.00029 -0.00016 -0.00015 0.00019 -0.00032 0.00002 0.00061 0.00002 -0.00003 -0.00001 -0.00001 -0.00008 0.00004 -0.00006 -0.00012 0.00017 -0.00001 0.00000 0.00023 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00012 -0.00004 -0.00004 0.00008 -0.00002 0.00000 0.00008 -0.00010 -0.00004 0.00011 0.00000 -0.00001 -0.00001 0.00001 -0.00012 -0.00006 0.00026 -0.00001 -0.00025 -0.00002 0.00009 -0.00007 0.00000 0.00006 -0.00005 -0.00008 0.00005 0.00003 0.00009 -0.00015 0.00003 -0.00006 0.00006 0.00003 -0.00022 -0.00005 -0.00024 0.00040 0.00001 0.00009 -0.00007 -0.00001 0.00004 -0.00006 0.00006 0.00005 -0.00018 0.00012 0.00006 0.00000 -0.00022 0.00022 -0.00009 0.00015 -0.00006 0.00007 -0.00002 -0.00005 -0.00005 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00007 0.00012 -0.00005 0.00008 0.00009 -0.00018 -0.00051 0.00033 0.00046 0.00056 0.00018 0.00002 -0.00011 -0.00036 -0.00049 -0.00027 -0.00033 0.00013 0.00007 0.00025 0.00007 -0.00076 -0.00094 -0.00003 -0.00016 0.00094 0.00081 0.00135 0.00148 0.00151 0.00142 0.00154 0.00157 0.00138 0.00150 0.00153 0.00124 0.00157 0.00152 0.00126 0.00159 0.00154 0.00128 0.00161 0.00155 0.00114 0.00101 0.00108 0.00097 0.00083 0.00091 0.00101 0.00087 0.00095 -0.00276 -0.00269 -0.00283 -0.00277 -0.00317 -0.00311 0.00006 0.00003 0.00003 0.00016 0.00013 0.00014 0.00011 0.00008 0.00008 0.00014 0.00002 0.00026 0.00014 -0.00002 0.00011 -0.00012 0.00001 -0.00034 -0.00018 -0.00024 -0.00009 -0.00018 0.00025 -0.00038 0.00005 4.52805 3.38361 3.39124 2.42598 2.39778 2.65091 2.60223 1.93935 2.66267 2.67911 1.92368 2.91787 2.93069 2.09451 2.09004 2.92159 2.09826 2.09809 2.87672 2.09252 2.09374 2.91758 2.09566 2.09535 2.61394 2.79598 2.76967 2.59293 2.09069 2.09084 2.08874 2.06459 1.57549 1.60769 2.18942 1.99728 2.09647 1.92754 2.20671 2.14893 1.95942 1.91459 1.92138 1.91074 1.89167 1.86344 1.96864 1.91663 1.90826 1.90536 1.90541 1.85612 1.95869 1.92625 1.89473 1.93345 1.87684 1.87065 1.96931 1.90628 1.90445 1.91234 1.91276 1.85518 2.31104 2.06859 1.90355 2.13174 2.11121 2.04023 2.33340 2.06318 1.88661 1.86641 2.30430 2.11248 1.93740 1.93819 1.94461 1.87883 1.88100 1.88107 2.22021 2.22231 1.84067 2.06595 2.02545 2.19179 0.00143 3.13923 -0.00216 -0.00064 -3.14156 0.00660 -3.13115 -3.14102 0.00442 -0.01095 3.12950 3.13698 -0.00575 -0.00043 3.13915 -3.13912 0.00045 -3.14143 -0.00004 -0.00262 3.13877 3.13498 1.00557 -1.02472 1.00643 -1.12297 3.12992 -1.03919 3.11459 1.08430 3.04123 -1.07622 0.96920 -1.11121 1.05452 3.09994 0.91518 3.08091 -1.15686 3.13050 -1.02131 0.99989 -1.01694 1.11443 3.13563 1.00540 3.13678 -1.12521 -0.93346 2.20926 -3.09518 0.04754 1.14909 -1.99138 -1.04463 1.04487 -3.14116 3.11059 -1.08310 1.01406 1.08130 -3.11239 -1.01524 0.00297 -3.13881 3.14099 -0.00079 -0.00268 3.13912 -3.14127 0.00053 -3.14099 0.00235 0.00076 -3.13909 -3.14012 0.00073 -0.00078 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.009628 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.107238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 14 15 15 15 17 2 13 17 12 16 11 12 26 14 16 30 8 9 18 19 10 20 21 12 22 23 15 24 25 13 16 14 17 27 28 29 31 2.3958 1.7905 1.7946 1.2838 1.2689 1.4028 1.377 1.0263 1.4091 1.4176 1.018 1.5441 1.5507 1.1084 1.106 1.546 1.1104 1.1103 1.5222 1.1073 1.108 1.5439 1.109 1.1088 1.3832 1.4796 1.4657 1.3721 1.1063 1.1064 1.1053 1.0925 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 2 1 11 11 12 14 14 16 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 12 12 22 8 8 8 15 15 24 5 5 13 3 3 5 1 1 11 6 6 13 10 10 10 27 27 28 4 4 6 2 2 14 1 2 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 13 17 12 26 26 16 30 30 9 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 15 24 25 24 25 25 13 16 16 5 9 9 11 14 14 13 17 17 27 28 29 28 29 29 6 11 11 14 31 31 90.2756 92.1172 125.4294 114.4367 120.133 110.4407 126.4301 123.1288 112.2665 109.6946 110.0902 109.4818 108.3817 106.7655 112.7892 109.8233 109.3336 109.1727 109.1687 106.3461 112.2375 110.3685 108.5737 110.7552 107.5343 107.1749 112.8371 109.2222 109.1148 109.5727 109.5896 106.2914 132.423 118.5146 109.0621 122.1397 120.9761 116.8842 133.699 118.2029 108.0981 106.9333 132.0278 121.0388 111.0077 111.0499 111.4177 107.6486 107.7709 107.7774 127.2126 127.3217 105.4657 118.3652 116.0444 125.5903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 1 1 12 12 26 26 11 11 26 26 16 16 30 30 14 14 30 30 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 22 22 23 23 8 8 8 24 24 24 25 25 25 5 5 16 16 5 5 13 13 1 1 11 11 6 6 13 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 2 13 13 17 17 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 11 14 14 31 13 16 13 16 3 9 3 9 13 17 13 17 4 11 4 11 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 15 24 25 15 24 25 15 24 25 3 5 3 5 3 5 27 28 29 27 28 29 27 28 29 1 14 1 14 4 6 4 6 6 17 6 17 2 31 2 0.1111 179.8458 -0.1498 -0.0688 -180.0084 0.3771 -179.3952 -179.9465 0.2812 -0.612 179.3262 179.7286 -0.3333 -0.0387 179.8557 -179.8147 0.0797 -179.9886 0.0068 -0.2038 179.7916 179.5435 57.5303 -58.7985 57.5832 -64.43 179.2412 -59.62 178.3668 62.038 174.1787 -61.7528 55.444 -63.7399 60.3286 177.5254 52.3627 176.4312 -66.372 179.2989 -58.5745 57.2274 -58.322 63.8046 179.6065 57.5477 179.6743 -64.5238 -53.3254 126.7357 -177.1784 2.8826 66.0196 -113.9193 -59.8564 59.8648 -179.9774 178.2142 -62.0646 58.0932 61.9475 -178.3314 -58.1735 0.1621 -179.842 179.9505 -0.0537 -0.1524 179.8522 -179.9746 0.03 -179.9461 0.1454 0.0573 -179.8512 -179.9053 0.0279 -0.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.25989999999985 AuxInfo=1/0/N:15,10,8,7,9,17,14,12,11,13,16,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31SSO1O1NNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s8;s5;s3s5s9;s1s11;s6s13;s10;s4s6s11;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.116191 0.000000 5.129920 6.623206 0.000000 5.207457 6.005804 3.048355 0.000000 3.472746 5.224233 2.295759 3.108981 0.000000 3.900820 4.005482 4.290874 2.319138 3.696068 0.000000 6.925420 8.790011 2.808948 5.336452 3.792138 6.888328 0.000000 8.035159 10.003372 4.329437 6.694003 4.983907 8.292554 1.532258 0.000000 5.627475 7.545864 2.434098 4.571893 2.451710 5.893999 1.535336 2.533695 0.000000 9.340212 11.258513 5.204922 7.664959 6.293156 9.371779 2.530331 1.535601 3.897392 0.000000 2.845067 4.181101 2.812585 2.504199 1.401651 2.355121 4.987759 6.289385 3.782687 7.517015 0.000000 4.672902 6.404863 1.207439 3.316361 1.432209 4.475073 2.502950 3.867815 1.512149 5.033211 2.488306 0.000000 1.711562 2.828175 3.956440 3.515788 2.491535 2.325464 6.138900 7.406395 4.897606 8.656167 1.355290 3.672187 0.000000 2.690447 2.602016 4.754678 3.482568 3.711387 1.414505 7.239237 8.592786 6.102692 9.765144 2.335408 4.744647 1.492263 0.000000 10.503116 12.491011 6.657145 9.026121 7.516780 10.749410 3.891332 2.533730 5.067384 1.526628 8.809888 6.359000 9.926778 11.100163 0.000000 4.049488 4.823065 3.065932 1.198355 2.571929 1.441643 5.534870 6.918077 4.564346 8.001761 1.532887 3.181751 2.342967 2.349723 9.362501 0.000000 2.890781 1.740548 5.997875 4.770406 4.900502 2.534320 8.466423 9.802141 7.307333 10.987091 3.583932 5.982901 2.456677 1.341861 12.310702 3.674834 0.000000 6.868267 8.689510 2.749392 5.646933 4.063078 6.986150 1.109182 2.183580 2.176182 2.769051 5.139217 2.735152 6.173931 7.257689 4.192565 5.733828 8.422352 0.000000 7.374825 9.103982 2.704326 4.915289 4.074722 6.724950 1.110225 2.184014 2.175125 2.770488 5.105418 2.720018 6.358836 7.286015 4.193399 5.339099 8.569736 1.761527 0.000000 7.858274 9.901915 4.788175 7.261205 5.122468 8.635906 2.178699 1.106940 2.771571 2.174394 6.479170 4.176878 7.464139 8.760686 2.763396 7.320341 9.894928 2.553081 3.102694 0.000000 8.306701 10.269184 4.761416 6.705999 5.132310 8.425298 2.178077 1.107216 2.771237 2.174134 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7.531100 9.831006 5.253355 9.037092 6.382056 9.759854 2.792062 2.177709 4.239319 1.108813 7.528209 5.212779 7.977808 9.390164 2.181954 8.754034 10.246908 3.110704 2.588043 3.092770 2.534141 4.800599 4.418324 1.774603 0.000000 4.579058 6.373402 3.245114 2.525589 1.026290 3.915053 3.836947 4.928773 2.623041 6.224505 2.052423 2.090062 3.382904 4.313328 7.415895 2.560028 5.643015 3.785218 4.445236 4.768955 5.323516 2.242770 3.311593 6.190127 6.619962 0.000000 9.465455 11.845383 6.972356 10.203353 7.730107 11.323373 4.274225 2.841337 5.301070 2.198229 9.048773 6.655520 9.718519 11.134575 1.106349 10.151350 12.120938 4.809993 4.470399 3.168121 2.610299 5.538202 5.144232 3.108254 2.547490 7.721342 0.000000 9.749340 12.090011 7.260664 9.692578 7.547621 11.061876 4.282279 2.842084 5.303811 2.198824 8.889678 6.700660 9.725747 11.057470 1.106430 9.813472 12.143685 4.481414 4.824809 2.617728 3.158936 5.234223 5.435019 2.548758 3.108720 7.353166 1.786178 0.000000 9.962692 12.271437 7.596802 10.712519 8.331681 11.793123 4.770318 3.537126 6.084077 2.202628 9.587959 7.316104 10.224356 11.600726 1.105321 10.657805 12.555951 4.931779 4.947197 3.818144 3.813454 6.290943 6.216074 2.528220 2.528902 8.328310 1.786677 1.786816 0.000000 4.921478 4.681342 6.041362 2.745901 4.548281 1.017973 8.060239 9.415929 7.019784 10.537040 3.286594 5.754013 3.299936 2.173807 11.892304 2.150195 2.939012 7.799147 8.291019 9.397340 9.819926 6.927401 7.581790 10.340413 10.716853 4.709441 12.248477 11.918076 12.697975 0.000000 4.120507 2.477064 6.313167 5.362860 5.886964 2.955510 8.960619 10.463075 8.132328 11.420341 4.502369 6.633306 3.497916 2.195671 12.893306 4.284897 1.092524 8.776586 8.817379 10.745365 10.783385 8.427993 8.585090 11.283470 11.309602 6.496555 13.183923 13.161380 13.598409 2.980730 0.000000 0.7204206 0.1502589 0.1272696 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 7839 LenP2D= 24396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1482.03516422155 -1481.94786603790 0.087298183650 -1481.66839952154 0.279466516355 -1480.18151945229 1.486880069256 -1482.35999674656 -2.178477294277 -1482.22440537881 0.135591367753 -1482.46568341776 -0.241278038947 -1482.56716160282 -0.101478185059 -1482.57154215022 -0.004380547398 -1482.57653452604 -0.004992375820 -1482.57705797572 -0.000523449686 -1482.57738497670 -0.000327000977 -1482.57740822174 -0.000023245046 -1482.57741257664 -0.000004354898 -1482.57742050985 -0.000007933212 -1482.57741707875 0.000003431102 -1482.57742101681 -0.000003938062 -1482.57742098867 0.000000028146 -1482.57742104910 -0.000000060435 -1482.57742105553 -0.000000006433 -1482.57742105575 -0.000000000219 -1482.57742105585 -0.000000000098 -1482.57742105584 0.000000000009 -1482.57742106 23 1.478196992147e+03 -6.227735805215e+03 1.899613986583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.81167575e-01 1.25437516e+00 3.63324581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 8 8 7 7 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 -0.041693316 0.051369145 -0.003242095 0.066185164 0.027458710 -0.017623100 -0.000231881 -0.056558874 -0.044764701 -0.053651828 -0.057994502 0.028739552 0.000046015 0.000880387 -0.002018410 0.004665073 0.029360653 -0.009947891 0.001101997 -0.000512385 0.000436489 0.000122364 -0.003912212 -0.003258222 -0.008633399 -0.001685941 0.001823285 -0.000844125 -0.000295988 -0.000113832 -0.013867476 -0.026094975 0.004723357 0.016402708 0.058364133 0.045334614 0.018403360 -0.039452559 0.004464788 -0.040048790 -0.025788861 0.014397151 -0.006236515 -0.001820741 -0.001967562 0.051008988 0.061274125 -0.024720304 0.009467683 -0.014791232 0.000459757 -0.000269227 0.001269711 0.001427930 0.000090183 0.002729570 0.000853411 -0.000152469 0.001993995 -0.001532280 -0.000289287 -0.001239094 0.001850136 0.001732864 0.000203686 -0.000616408 0.001251182 -0.000430751 -0.001862814 0.001007007 0.000854581 -0.000450564 0.000961443 -0.000190745 0.000925850 -0.006873497 0.001162319 0.002926375 0.000126825 -0.000851692 0.006828651 0.000801037 0.006710176 -0.001744456 -0.005816832 -0.002258556 -0.002461492 0.000822919 -0.008676818 0.001883195 0.004411829 -0.001075265 -0.000750410 0.066185164 0.021219425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1482.63102186338 -1482.63115103271 -0.000129169332 -1482.63114274361 0.000008289102 -1482.63115164652 -0.000008902914 -1482.63107561613 0.000076030390 -1482.63107183854 0.000003777587 -1482.63107605386 -0.000004215314 -1482.63107583463 0.000000219227 -1482.63107608594 -0.000000251311 -1482.63107609342 -0.000000007478 -1482.63107609371 -0.000000000287 -1482.63107609375 -0.000000000039 -1482.63107609380 -0.000000000052 -1482.63107609 13 1.477147765473e+03 -6.230300568338e+03 1.901531528910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.18203 0.09703 1.17433 0.81419 0.73424 0.77286 0.95219 0.82133 0.84236 0.21107 0.29188 0.05604 0.51298 0.28385 0.51081 0.25175 0.51364 0.29859 0.51290 0.29871 0.51331 0.26398 0.50633 0.25412 0.51386 0.28878 0.51373 0.28584 0.48257 0.17278 0.51077 0.27843 0.51084 0.27947 0.51112 0.26986 0.48644 0.18168 0.50433 0.21034 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 S S O O N N 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 0.204442 0.080826 -0.257072 -0.265912 -0.412559 -0.448536 -0.363755 -0.335492 -0.552029 -0.357147 0.354224 0.251117 -0.463994 0.625922 -0.692677 0.024928 -0.670495 0.203164 0.237442 0.187768 0.188390 0.222710 0.239553 0.197364 0.200434 0.344650 0.210794 0.209691 0.219026 0.331889 0.285330 0.00000 -1.57040337e-01 1.41854370e-01 3.51511976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3992 0.3606 0.8935 1.0429 -88.7342 -118.2724 -129.6204 1.3060 -2.2284 -2.5025 23.4748 -6.0634 -17.4114 1.3060 -2.2284 -2.5025 76.0409 43.1003 98.3647 -27.1430 22.2623 60.7171 -42.6463 10.6323 49.1492 -0.4094 -8218.4338 -375.0558 -1984.0612 470.6387 509.3784 449.1292 -133.1705 297.7576 -131.4396 -1595.3359 -1848.6905 -384.8020 -44.1115 136.7206 135.4760 0 -1482.6310761 7.182E-9 3.554E-5 17.452966,-4.5079892,-12.9449768,0.9709608,-1.656734,-1.8605436 C01 [X(C11H14N2O2S2)] -0.1570403 0.1418544 0.351512 @ -0.000082448 0.000012929 0.000018959 0.000074961 -0.000007277 -0.000018876 -0.000025078 -0.000003611 0.000034035 0.000019441 0.000018914 -0.000024860 0.000080426 0.000008358 -0.000049341 0.000074428 0.000044476 -0.000102974 -0.000032517 0.000008142 -0.000016241 -0.000011557 0.000004320 -0.000015687 0.000012259 -0.000016004 0.000069513 0.000021483 -0.000001905 -0.000014972 0.000006034 -0.000011279 0.000105811 0.000008696 0.000017339 -0.000030418 0.000026608 0.000017195 -0.000065726 -0.000038766 -0.000014421 0.000137775 -0.000028944 0.000007895 0.000018219 -0.000099991 -0.000040176 0.000051924 0.000018784 0.000019287 -0.000083621 0.000009616 -0.000006911 0.000009555 -0.000010212 0.000008518 -0.000004863 0.000004570 0.000006139 -0.000008232 0.000003146 -0.000009370 0.000003026 -0.000015696 -0.000018342 -0.000013746 -0.000012445 -0.000000647 -0.000015028 -0.000002713 -0.000004067 0.000006441 -0.000001155 -0.000000285 0.000004864 -0.000002164 -0.000008241 -0.000029921 0.000003514 -0.000003359 0.000002026 0.000000465 -0.000003666 0.000001787 0.000002265 0.000000298 0.000008156 -0.000004967 -0.000029688 0.000005925 0.000001957 0.000005436 0.000016493 256.25989999999985 AuxInfo=1/0/N:15,10,8,7,9,17,14,12,11,13,16,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31SSO1O1NNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s8;s5;s3s5s9;s1s11;s6s13;s10;s4s6s11;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000185193 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.25989999999985 0 1 AuxInfo=1/0/N:15,10,8,7,9,17,14,12,11,13,16,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31SSO1O1NNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s8;s5;s3s5s9;s1s11;s6s13;s10;s4s6s11;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7781.inp" -scrdir="/scratch/" chk=000185193-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 000185193 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 32 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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| 0.000155 0.000048 0.111004 0.030408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.710474e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.9902575581 214 488 214 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 256.25989999999985 AuxInfo=1/0/N:15,10,8,7,9,17,14,12,11,13,16,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31SSO1O1NNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s8;s5;s3s5s9;s1s11;s6s13;s10;s4s6s11;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395821 0.000000 2.572150 4.958639 0.000000 5.302254 6.218390 5.130568 0.000000 3.575958 5.485133 2.329198 2.927164 0.000000 3.996486 4.114769 5.024502 2.407357 3.625207 0.000000 5.477458 7.820937 3.009414 6.283410 3.624955 7.116566 0.000000 6.965700 9.331098 4.439175 7.409611 4.921799 8.499263 1.544074 0.000000 4.906206 7.215807 2.444762 5.138536 2.471652 6.089841 1.550731 2.569730 0.000000 7.825129 10.148982 5.431368 8.636054 6.156538 9.616840 2.573660 1.546039 3.954457 0.000000 2.922542 4.374492 2.873774 2.464913 1.402846 2.306001 4.856783 6.243731 3.813133 7.396503 0.000000 3.452497 5.713537 1.283782 4.303241 1.377021 4.775943 2.551204 3.922689 1.522229 5.123056 2.470593 0.000000 1.790518 2.997863 2.941238 3.557982 2.549354 2.310144 5.511417 6.990518 4.641203 8.026749 1.383196 3.135841 0.000000 2.799037 2.728132 4.406500 3.549634 3.695142 1.409090 6.900258 8.371081 5.994161 9.407061 2.306720 4.524964 1.465668 0.000000 9.290805 11.639077 6.836024 9.835146 7.459152 10.989047 3.953155 2.574207 5.143917 1.543873 8.761106 6.460812 9.462697 10.844146 0.000000 4.108964 4.955206 4.343791 1.268853 2.477709 1.417632 6.029111 7.322996 4.928918 8.504783 1.479622 3.784182 2.332236 2.321739 9.813261 0.000000 3.046010 1.794585 5.228378 4.864850 4.947428 2.541029 7.916495 9.422135 7.110332 10.376511 3.602301 5.599167 2.470738 1.372063 11.848877 3.671384 0.000000 5.545451 7.773002 3.338942 6.043772 3.632450 6.896418 1.108372 2.183154 2.186256 2.803281 4.762945 2.829605 5.444389 6.745339 4.247889 5.826722 7.771565 0.000000 5.047125 7.402776 2.671480 6.820215 3.991658 7.305740 1.105996 2.186458 2.170184 2.824480 5.051653 2.721997 5.437377 6.874858 4.256968 6.372370 7.744131 1.777336 0.000000 7.520618 9.844797 5.015711 7.163217 4.992710 8.541145 2.186301 1.110368 2.798611 2.179615 6.366576 4.243487 7.291183 8.595599 2.802987 7.267939 9.743375 2.549952 3.103476 0.000000 7.161631 9.555438 4.601150 7.844409 5.271709 8.884771 2.179896 1.110257 2.800985 2.179481 6.595050 4.181546 7.291814 8.704185 2.796777 7.724318 9.725763 3.097557 2.531244 1.777498 0.000000 5.616928 7.813080 3.345600 4.712473 2.545258 6.080840 2.196889 2.841120 1.107339 4.273545 3.945651 2.176712 5.021429 6.239100 5.307150 4.779515 7.467881 2.532247 3.094346 2.616791 3.183831 0.000000 5.233711 7.556445 2.777880 5.758874 3.133824 6.648381 2.174154 2.763359 1.107977 4.214779 4.396650 2.135662 5.126857 6.491939 5.221949 5.530912 7.553865 3.091219 2.528722 3.074976 2.534055 1.782805 0.000000 7.882575 10.122350 5.628110 8.460627 6.161684 9.457494 2.804433 2.179233 4.243366 1.108988 7.337786 5.270284 7.986665 9.299313 2.181866 8.362894 10.273613 2.577126 3.157431 2.531053 3.093775 4.449733 4.752467 0.000000 7.531100 9.831005 5.253355 9.037093 6.382057 9.759854 2.792062 2.177709 4.239319 1.108813 7.528209 5.212779 7.977808 9.390164 2.181954 8.754034 10.246908 3.110704 2.588042 3.092770 2.534141 4.800599 4.418324 1.774603 0.000000 4.579058 6.373402 3.245114 2.525589 1.026290 3.915052 3.836947 4.928773 2.623041 6.224505 2.052424 2.090062 3.382905 4.313327 7.415895 2.560028 5.643014 3.785219 4.445237 4.768955 5.323516 2.242770 3.311592 6.190127 6.619962 0.000000 9.465455 11.845383 6.972355 10.203353 7.730107 11.323373 4.274225 2.841337 5.301070 2.198228 9.048773 6.655519 9.718519 11.134575 1.106349 10.151350 12.120937 4.809992 4.470399 3.168121 2.610299 5.538201 5.144232 3.108253 2.547489 7.721342 0.000000 9.749340 12.090011 7.260664 9.692579 7.547621 11.061876 4.282279 2.842084 5.303812 2.198824 8.889678 6.700660 9.725747 11.057470 1.106430 9.813472 12.143685 4.481414 4.824809 2.617729 3.158936 5.234223 5.435019 2.548758 3.108720 7.353166 1.786179 0.000000 9.962692 12.271437 7.596802 10.712519 8.331681 11.793123 4.770319 3.537126 6.084077 2.202628 9.587960 7.316104 10.224356 11.600726 1.105322 10.657806 12.555951 4.931778 4.947197 3.818145 3.813454 6.290943 6.216074 2.528220 2.528902 8.328311 1.786676 1.786816 0.000000 4.921478 4.681342 6.041362 2.745900 4.548280 1.017973 8.060239 9.415929 7.019783 10.537040 3.286593 5.754013 3.299936 2.173806 11.892303 2.150194 2.939013 7.799147 8.291019 9.397339 9.819925 6.927401 7.581790 10.340413 10.716853 4.709441 12.248477 11.918076 12.697974 0.000000 4.120508 2.477063 6.313168 5.362860 5.886964 2.955510 8.960619 10.463076 8.132328 11.420341 4.502369 6.633306 3.497916 2.195672 12.893306 4.284897 1.092525 8.776587 8.817380 10.745365 10.783386 8.427994 8.585090 11.283470 11.309602 6.496555 13.183923 13.161380 13.598409 2.980731 0.000000 C11H14N2O2S2 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 0 256.25989999999985 AuxInfo=1/0/N:15,10,8,7,9,17,14,12,11,13,16,6,5,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31SSO1O1NNCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s8;s5;s3s5s9;s1s11;s6s13;s10;s4s6s11;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s15;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7204207 0.1502589 0.1272697 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= 9591 NPrTT= 47368 LenC2= 7839 LenP2D= 24396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1482.15537232755 -1482.10717213213 0.048200195426 -1481.88482866750 0.222343464630 -1481.54114889516 0.343679772338 -1482.59448992418 -1.053341029021 -1482.52756199363 0.066927930551 -1482.62026677029 -0.092704776665 -1482.62957040652 -0.009303636220 -1482.63055112159 -0.000980715072 -1482.63062716823 -0.000076046641 -1482.63066473871 -0.000037570479 -1482.63066676906 -0.000002030352 -1482.63094801301 -0.000281243950 -1482.63094818616 -0.000000173153 -1482.63094801207 0.000000174087 -1482.63094826245 -0.000000250374 -1482.63094833909 -0.000000076646 -1482.63094834313 -0.000000004040 -1482.63094834387 -0.000000000734 -1482.63094834394 -0.000000000072 -1482.63094834391 0.000000000027 -1482.63094834390 0.000000000009 -1482.63094834 22 1.477147932985e+03 -6.230300700582e+03 1.901531561695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604976. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 1.24D+03 2.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 9.15D+02 6.52D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 4.74D+00 4.36D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 8.87D-03 1.32D-02. 64 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 4.72D-06 2.25D-04. 15 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 3.98D-10 1.73D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 7.44D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.473 -36.856 212.144 -19.081 -0.724 93.374 662.797 -227.195 641.235 -71.107 3.093 153.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.100S 2017-10-11T00:28:45.000+02:00 -88.14080 -88.12529 -18.76831 -18.75096 -14.06643 -14.05276 -10.02637 -10.01410 -9.97906 -9.96387 -9.96300 -9.95778 -9.92481 -9.90423 -9.89731 -9.89445 -9.88385 -7.73809 -7.72459 -5.76231 -5.75756 -5.74729 -5.74641 -5.74374 -5.73429 -0.97573 -0.96108 -0.89814 -0.88030 -0.78972 -0.74924 -0.73490 -0.70003 -0.68505 -0.66512 -0.63840 -0.59724 -0.56984 -0.55309 -0.54481 -0.52202 -0.51529 -0.49340 -0.47179 -0.44732 -0.43186 -0.42152 -0.40905 -0.40328 -0.38964 -0.38430 -0.37781 -0.37177 -0.36485 -0.36044 -0.34534 -0.34162 -0.33603 -0.32239 -0.30966 -0.30427 -0.29653 -0.29234 -0.28498 -0.28253 -0.27603 -0.26371 -0.23608 -0.22731 -0.20912 -0.17841 -0.12859 -0.10099 -0.04806 -0.00950 0.01634 0.02883 0.04648 0.05346 0.06442 0.08094 0.08554 0.09835 0.10273 0.11789 0.12284 0.13373 0.14320 0.14921 0.15833 0.16093 0.17052 0.17546 0.17822 0.18444 0.18605 0.19478 0.20419 0.20779 0.21046 0.22832 0.23857 0.23963 0.24908 0.25233 0.25503 0.26350 0.27089 0.27889 0.28817 0.29687 0.30259 0.31069 0.31557 0.32215 0.32760 0.34073 0.34274 0.35640 0.36368 0.37545 0.38406 0.39222 0.40669 0.41483 0.42056 0.42716 0.43327 0.44233 0.44527 0.45861 0.46012 0.46818 0.47974 0.48744 0.49361 0.51496 0.51811 0.54303 0.55117 0.57438 0.57782 0.58202 0.60329 0.60700 0.61705 0.66020 0.67753 0.69512 0.73795 0.75542 0.76238 0.76774 0.78055 0.78266 0.80772 0.82089 0.82964 0.85040 0.86875 0.87840 0.92607 0.93800 0.95343 0.96615 0.97651 0.98342 0.99359 0.99622 1.00955 1.05044 1.05370 1.07912 1.08027 1.10240 1.12836 1.13299 1.14018 1.17568 1.18560 1.21681 1.22211 1.22501 1.33530 1.39535 1.44273 1.46574 1.68210 1.70848 5.06068 5.08764 5.09839 5.10934 5.15012 5.21782 7.32734 7.46874 22.29363 22.41900 22.46849 22.52444 22.54533 22.58510 22.62919 22.64675 22.65760 22.66776 22.72970 31.47252 31.48284 41.53201 41.56226 191.55389 191.72953 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 S S O O N N 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 0.204312 0.080830 -0.257127 -0.265902 -0.412574 -0.448530 -0.363743 -0.335415 -0.551910 -0.357118 0.354213 0.251219 -0.463882 0.625828 -0.692645 0.024855 -0.670394 0.203155 0.237422 0.187740 0.188356 0.222658 0.239551 0.197342 0.200424 0.344652 0.210778 0.209681 0.219019 0.331894 0.285311 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 S S O O N N C C C C C C C C C C C 0.204312 0.080830 -0.257127 -0.265902 -0.067922 -0.116636 0.076834 0.040681 -0.089701 0.040648 0.354213 0.251219 -0.463882 0.625828 -0.053168 0.024855 -0.385082 0.00000 -2.01127833e-01 3.46888291e-01 -8.76292497e-02 2.89473433e+02 -3.68559093e+01 2.12144354e+02 -1.90806236e+01 -7.24443787e-01 9.33736645e+01 -18.4163 -7.7333 -4.2238 -0.0019 -0.0016 0.0012 10.3776 21.9155 29.5434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9545 19.9910 29.5136 80.9998 85.4288 98.6651 116.9063 124.3895 133.0574 157.3611 191.1504 222.9768 236.0773 261.1561 272.6512 294.9357 320.2520 339.3515 369.2722 392.7091 413.0148 446.4772 466.0337 503.6199 553.8169 606.8846 638.6637 678.3849 686.5356 717.3232 719.9346 725.2086 728.5665 755.9115 773.7053 792.6517 837.9185 885.6033 925.5551 952.5915 987.5560 1004.9939 1049.1122 1053.7392 1077.1457 1095.7221 1111.7817 1156.5374 1165.4937 1195.7514 1223.4721 1241.5303 1259.7908 1282.2249 1285.7403 1291.3498 1300.1044 1321.6869 1343.6730 1353.0520 1357.3621 1388.5033 1446.7847 1465.4878 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