Gaussian 09 GINC-KIMIK2071 CBGUSER 000291971 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 198.15589999999992 0 1 AuxInfo=1/0/N:10,6,16,14,15,8,4,11,12,5,13,3,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,11.2,13.3,14.3,15.1,16.1/rA:33O1N1CCCCC3CC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s7;s6;s9;s9;s2s8;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9200.inp" -scrdir="/scratch/" chk=000291971.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 000291971 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 7 13 4 5 7 17 6 18 19 8 20 21 10 22 23 9 13 24 25 11 12 26 27 28 14 29 15 30 16 31 16 32 33 1.2138 1.1556 1.5414 1.5381 1.5327 1.119 1.5344 1.1081 1.1098 1.5376 1.1129 1.1081 1.5264 1.109 1.1075 1.4964 1.4531 1.1146 1.1181 1.4024 1.4049 1.0963 1.0967 1.096 1.3962 1.0928 1.397 1.0948 1.3999 1.0889 1.3983 1.0893 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 7 3 3 3 6 6 18 3 3 3 8 8 20 4 4 4 10 10 22 1 1 3 5 5 5 13 13 24 7 7 11 6 6 6 26 26 27 9 9 14 9 9 15 11 11 16 12 12 16 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 5 7 17 7 17 17 6 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 3 9 9 13 24 25 24 25 25 11 12 12 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 110.4561 108.4995 108.7977 109.7919 108.8665 110.4203 112.4851 109.3914 109.7073 109.5327 109.9981 105.486 111.7771 109.5174 109.7235 109.5192 110.0427 106.0991 111.3488 110.1421 110.1348 109.5651 109.6947 105.8044 120.9631 120.6578 118.3774 111.0839 110.7935 109.9126 109.5377 109.5133 105.8618 122.7153 117.8276 119.4558 111.1259 111.6649 111.848 107.2267 107.3572 107.3709 120.2462 119.9552 119.7986 120.2779 119.1356 120.5862 120.0254 120.0163 119.9583 119.9342 119.9371 120.1286 120.0598 119.9301 120.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 2 2 13 13 8 8 21 21 -1 -2 180.0599 estimate D2E/DX2|estimate D2E/DX2 179.7445 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 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 3 3 7 7 12 12 7 7 11 11 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 1 9 1 9 1 9 10 22 23 10 22 23 10 22 23 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 169.8393 47.8808 -67.3808 -69.7703 168.2713 53.0097 50.3974 -71.5611 173.1774 -174.2393 64.2038 -51.8758 66.1473 -55.4095 -171.4892 -54.8391 -176.3959 67.5244 -78.8419 100.6927 41.9601 -138.5052 162.0055 -18.4598 -179.1857 59.0562 -57.2684 -57.3074 -179.0655 64.6099 58.1978 -63.5603 -179.8848 172.376 50.3842 -66.2638 -66.0682 171.94 55.292 50.1953 -71.7965 171.5555 -179.6853 -60.0083 60.3483 -57.5929 62.0842 -177.5593 58.1426 177.8197 -61.8238 -169.5448 10.0598 10.9191 -169.4763 179.7376 -0.2532 0.1391 -179.8517 -179.8944 -0.0656 -0.2764 179.5523 0.0643 -179.9366 -179.9449 0.0542 0.2097 -179.9015 -179.6166 0.2722 -0.1325 179.9287 179.8684 -0.0704 -0.0044 179.9343 -179.893 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7808 LenP2D= 25782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.72D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00234 0.00268 0.00296 0.00319 0.00405 0.00547 0.01680 0.02037 0.02073 0.02083 0.02097 0.02104 0.02110 0.02114 0.02121 0.03113 0.03379 0.03559 0.03655 0.04317 0.04393 0.04593 0.04760 0.04814 0.04836 0.05503 0.05513 0.05560 0.05777 0.06174 0.07767 0.08233 0.08269 0.08529 0.12097 0.12140 0.12407 0.15260 0.15941 0.15953 0.16000 0.16001 0.16001 0.16005 0.16022 0.16036 0.16131 0.16286 0.17865 0.21518 0.21979 0.21999 0.22253 0.22852 0.23308 0.23631 0.24061 0.26035 0.26509 0.28806 0.28908 0.29318 0.29603 0.30133 0.31404 0.31651 0.32007 0.32170 0.32557 0.32628 0.32749 0.32868 0.32879 0.32890 0.34071 0.34105 0.34160 0.34259 0.34380 0.34830 0.34912 0.34998 0.37239 0.39286 0.41615 0.43476 0.45712 0.45869 0.46272 0.48286 0.78453 1.24647 RFO step: Lambda=-1.82229360D-07. 1 2 3 0.00253365 0.00000161 0.00000000 0.00000075 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.40032 2.25553 2.95083 2.93550 2.91280 2.09092 2.92065 2.09567 2.09373 2.93811 2.08713 2.08953 2.91736 2.09320 2.09685 2.84206 2.78304 2.09385 2.09135 2.68760 2.69160 2.08845 2.09018 2.09088 2.66808 2.06802 2.65928 2.06931 2.67196 2.06995 2.67748 2.06993 2.07063 1.91593 1.90695 1.89259 1.91766 1.89641 1.93409 2.00027 1.88674 1.88595 1.90387 1.91495 1.86740 1.96382 1.89932 1.90081 1.90595 1.90937 1.88285 1.95629 1.91801 1.91164 1.90846 1.91059 1.85615 2.06482 2.09388 2.12448 1.96399 1.92516 1.91850 1.89127 1.89282 1.86929 2.15636 2.05304 2.07379 1.94359 1.93524 1.94011 1.88142 1.88177 1.87904 2.10209 2.10473 2.07634 2.10680 2.05774 2.11865 2.09746 2.09185 2.09387 2.09447 2.09459 2.09413 2.09176 2.09501 2.09642 3.12790 3.14289 3.02409 0.89699 -1.11830 -1.15510 3.00099 0.98570 0.95470 -1.17240 3.09550 -3.08736 1.08110 -0.96727 1.09832 -1.01640 -3.06477 -1.02033 -3.13506 1.09976 -1.26025 1.87838 0.84269 -2.30186 2.93861 -0.20594 -3.10792 1.04934 -0.98373 -0.99019 -3.11612 1.13400 1.05022 -1.07571 -3.10878 3.04575 0.93150 -1.12589 -1.12650 3.04243 0.98504 0.93055 -1.18371 3.04209 -3.13225 -1.03733 1.05228 -1.00087 1.09405 -3.09952 1.02615 3.12107 -1.07251 3.08911 -0.05261 -0.04948 3.09199 3.13903 -0.01072 -0.00243 3.13100 -3.13640 0.00554 0.00508 -3.13618 -0.00233 3.13915 -3.13589 0.00559 -0.00294 3.13796 3.13830 -0.00398 0.00452 -3.13808 -3.13696 0.00362 -0.00189 3.14071 3.14039 -0.00019 -0.00006 -0.00013 0.00005 -0.00010 0.00003 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00007 0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00005 0.00002 0.00000 0.00000 -0.00002 0.00013 -0.00003 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00004 -0.00003 0.00015 -0.00002 -0.00006 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00008 -0.00001 -0.00007 0.00014 -0.00004 0.00006 0.00018 -0.00010 -0.00003 -0.00003 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0.00003 -0.00007 -0.00002 -0.00008 -0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00014 -0.00006 -0.00009 -0.00027 0.00017 0.00004 0.00009 0.00001 -0.00001 -0.00003 -0.00008 0.00006 0.00001 -0.00005 0.00000 -0.00013 0.00008 -0.00002 0.00004 -0.00009 -0.00008 -0.00007 -0.00008 -0.00005 -0.00003 -0.00004 -0.00003 -0.00003 -0.00007 -0.00002 -0.00009 -0.00002 -0.00003 -0.00007 0.00030 0.00039 -0.00024 -0.00012 -0.00026 0.00028 0.00011 0.00012 -0.00028 -0.00005 -0.00021 -0.00009 -0.00023 0.00004 -0.00008 0.00017 0.00019 0.00005 0.00009 -0.00014 -0.00005 -0.00001 0.00007 -0.00007 0.00007 -0.00001 -0.00004 -0.00008 0.00014 -0.00017 -0.00008 0.00024 -0.00005 0.00002 0.00003 0.00002 -0.00004 -0.00006 0.00010 0.00001 -0.00002 -0.00004 0.00009 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00013 0.00047 0.00055 0.00064 0.00076 0.00040 0.00049 0.00061 0.00050 0.00059 0.00071 -0.00149 -0.00118 -0.00130 -0.00166 -0.00135 -0.00148 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-0.00017 2.40022 2.25544 2.95090 2.93521 2.91292 2.09098 2.92075 2.09568 2.09372 2.93809 2.08705 2.08959 2.91738 2.09315 2.09683 2.84190 2.78310 2.09382 2.09138 2.68752 2.69155 2.08838 2.09010 2.09084 2.66806 2.06800 2.65925 2.06930 2.67191 2.06993 2.67742 2.06992 2.07060 1.91578 1.90724 1.89291 1.91756 1.89625 1.93389 2.00073 1.88675 1.88604 1.90356 1.91487 1.86718 1.96375 1.89913 1.90083 1.90584 1.90956 1.88302 1.95631 1.91812 1.91155 1.90840 1.91057 1.85619 2.06482 2.09393 2.12443 1.96394 1.92508 1.91860 1.89113 1.89277 1.86951 2.15627 2.05309 2.07382 1.94361 1.93520 1.94006 1.88150 1.88178 1.87902 2.10206 2.10480 2.07630 2.10680 2.05773 2.11866 2.09747 2.09184 2.09387 2.09446 2.09459 2.09414 2.09176 2.09498 2.09644 3.12783 3.14352 3.02428 0.89726 -1.11782 -1.15495 3.00122 0.98614 0.95498 -1.17204 3.09607 -3.08864 1.08013 -0.96835 1.09685 -1.01757 -3.06605 -1.02141 -3.13582 1.09889 -1.25842 1.88042 0.84445 -2.29989 2.93998 -0.20436 -3.10772 1.04952 -0.98362 -0.98990 -3.11584 1.13421 1.05002 -1.07592 -3.10905 3.04643 0.93244 -1.12524 -1.12618 3.04301 0.98533 0.93111 -1.18288 3.04263 -3.13359 -1.03858 1.05095 -1.00209 1.09292 -3.10074 1.02493 3.11994 -1.07371 3.08947 -0.05283 -0.04933 3.09156 3.13870 -0.01117 -0.00218 3.13113 -3.13616 0.00587 0.00476 -3.13639 -0.00242 3.13918 -3.13586 0.00574 -0.00273 3.13819 3.13840 -0.00387 0.00449 -3.13799 -3.13710 0.00360 -0.00193 3.14055 3.14034 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.009307 0.002533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.982243e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 7 13 4 5 7 17 6 18 19 8 20 21 10 22 23 9 13 24 25 11 12 26 27 28 14 29 15 30 16 31 16 32 33 1.2702 1.1936 1.5615 1.5534 1.5414 1.1065 1.5455 1.109 1.108 1.5548 1.1045 1.1057 1.5438 1.1077 1.1096 1.504 1.4727 1.108 1.1067 1.4222 1.4243 1.1052 1.1061 1.1064 1.4119 1.0943 1.4072 1.095 1.4139 1.0954 1.4169 1.0954 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 7 3 3 3 6 6 18 3 3 3 8 8 20 4 4 4 10 10 22 1 1 3 5 5 5 13 13 24 7 7 11 6 6 6 26 26 27 9 9 14 9 9 15 11 11 16 12 12 16 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 5 7 17 7 17 17 6 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 3 9 9 13 24 25 24 25 25 11 12 12 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 109.7748 109.2601 108.4376 109.8738 108.6563 110.8151 114.6071 108.1024 108.0568 109.0839 109.7186 106.9942 112.5185 108.8229 108.9086 109.2029 109.399 107.8793 112.087 109.8936 109.529 109.3468 109.4689 106.3495 118.3057 119.9702 121.7238 112.5284 110.3033 109.9219 108.362 108.4506 107.1026 123.5502 117.6304 118.8194 111.3595 110.8809 111.1601 107.7975 107.8175 107.661 120.4406 120.5922 118.9656 120.7107 117.8997 121.3896 120.1755 119.8543 119.9702 120.0041 120.0111 119.9847 119.8488 120.0351 120.1161 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 13 8 21 -1 179.2153 -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 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 3 3 7 7 12 12 7 7 11 11 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 1 9 1 9 1 9 10 22 23 10 22 23 10 22 23 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 173.2674 51.3936 -64.0737 -66.1823 171.9439 56.4766 54.7002 -67.1736 177.359 -176.8927 61.9424 -55.4206 62.9294 -58.2356 -175.5985 -58.4605 -179.6255 63.0116 -72.2072 107.6234 48.2825 -131.8869 168.3699 -11.7995 -178.0708 60.1225 -56.3637 -56.7336 -178.5403 64.9735 60.173 -61.6337 -178.12 174.5089 53.3708 -64.5087 -64.5436 174.3183 56.4388 53.3165 -67.8215 174.299 -179.4646 -59.4345 60.2912 -57.3456 62.6846 -177.5897 58.7938 178.824 -61.4503 176.993 -3.0141 -2.8348 177.158 179.8533 -0.6144 -0.1394 179.3928 -179.7024 0.3172 0.2908 -179.6896 -0.1334 179.86 -179.6732 0.3202 -0.1684 179.792 179.8113 -0.2282 0.2589 -179.7988 -179.7346 0.2077 -0.1085 179.9493 179.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:10,6,16,14,15,8,4,11,12,5,13,3,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,11.2,13.3,14.3,15.1,16.1/rA:33O1N1CCCCC3CC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s7;s6;s9;s9;s2s8;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534985 0.000000 2.395127 4.913733 0.000000 3.103829 5.960713 1.541406 0.000000 2.847630 3.473155 1.538089 2.529585 0.000000 3.876194 7.337490 2.557228 1.534410 3.900687 0.000000 1.213812 5.530644 1.532657 2.494827 2.512208 3.087605 0.000000 3.376591 2.608676 2.546487 3.903285 1.537572 5.087497 3.058885 0.000000 2.359034 6.582462 2.601628 3.471809 3.784951 3.445557 1.496434 4.004911 0.000000 5.034958 8.439352 3.908828 2.527772 5.049698 1.526411 4.454491 6.389895 4.864894 0.000000 3.627847 6.921685 2.997182 3.863398 4.250275 3.559979 2.544459 4.337566 1.402352 5.012407 0.000000 2.785453 7.552510 3.867169 4.576281 4.938017 4.423423 2.485137 5.078672 1.404911 5.669259 2.424469 0.000000 4.519378 1.155601 3.826075 4.985324 2.466377 6.306317 4.415583 1.453079 5.436736 7.488044 5.774552 6.443078 0.000000 4.781131 8.124532 4.390244 5.152698 5.631334 4.590242 3.817210 5.587337 2.426644 5.909935 1.396227 2.796578 6.994597 0.000000 4.179802 8.670353 5.025509 5.706896 6.168307 5.287507 3.779392 6.182340 2.429915 6.475353 2.798923 1.396994 7.557995 2.423992 0.000000 5.001747 8.925188 5.235771 5.947359 6.458391 5.357914 4.298604 6.397848 2.803090 6.581935 2.421805 2.419965 7.799247 1.399874 1.398268 0.000000 3.278612 5.149255 1.118974 2.177059 2.175061 2.722415 2.190408 2.742494 2.674582 4.154434 2.506576 4.071887 4.052597 3.840863 5.005828 4.913465 0.000000 4.030236 5.815549 2.176682 1.108078 2.671314 2.172369 3.452381 4.101631 4.456048 2.749966 4.669886 5.636107 4.960425 5.958221 6.742378 6.879426 2.581958 0.000000 2.834040 6.152149 2.182039 1.109797 2.833433 2.179632 2.673225 4.272773 3.837515 2.764988 4.544190 4.701926 5.241944 5.813651 5.937955 6.411159 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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 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85921 0.97261 0.84124 1.26292 1.05112 1.09348 0.39804 0.35582 0.20540 1.16034 0.82968 0.94623 0.72376 1.07573 0.84428 0.83117 0.15825 0.21114 0.21056 1.17427 0.81395 0.72089 0.59634 0.86998 0.87725 0.89689 0.03150 0.04038 0.09452 1.17429 0.81416 0.72404 0.64157 0.88984 0.84441 0.92595 0.12000 0.07619 0.21237 1.17428 0.81418 0.72203 0.66319 0.87470 0.84674 0.94033 0.12243 0.07921 0.22958 1.17427 0.81425 0.72315 0.60945 0.87859 0.87636 0.91190 0.12291 0.05884 0.17477 1.17455 0.81365 0.78842 0.36892 0.89654 0.73654 0.86210 0.06732 0.14770 0.08139 1.17421 0.81421 0.72461 0.64807 0.84894 0.90854 0.94490 0.08617 0.10370 0.18220 1.17434 0.81381 0.75547 0.43683 0.89477 0.80509 0.92382 -0.05254 0.18388 -0.25023 1.17422 0.81433 0.72498 0.68445 0.92482 0.87411 0.92244 0.22887 0.13637 0.22897 1.17437 0.81393 0.75526 0.54014 0.91259 0.78043 0.93127 0.11488 0.20580 0.11931 1.17438 0.81398 0.75486 0.54979 0.90177 0.75882 0.95758 0.06992 0.18486 0.20743 1.17460 0.81369 0.78364 0.30827 0.95015 0.80233 0.79022 0.13014 0.20350 0.21579 1.17437 0.81407 0.75438 0.52163 0.89919 0.78300 0.94288 0.03418 0.19539 0.14489 1.17438 0.81410 0.75554 0.52555 0.91112 0.78246 0.92924 0.07856 0.22133 0.03535 1.17441 0.81410 0.75948 0.52539 0.91986 0.77039 0.92065 0.15428 0.21120 -0.02255 0.51466 0.29445 0.51337 0.28078 0.51079 0.26379 0.50610 0.24006 0.51222 0.25658 0.51479 0.26303 0.51526 0.29516 0.50296 0.26048 0.50009 0.23207 0.51464 0.26304 0.51418 0.26657 0.51466 0.27263 0.51918 0.25539 0.51079 0.21049 0.51841 0.24486 0.51799 0.24232 0.51781 0.24302 5.9959 -1.8412 -2.1328 6.6249 -118.2400 -96.8387 -94.7018 15.9718 -1.8975 1.3875 -14.9798 6.4214 8.5584 15.9718 -1.8975 1.3875 255.9194 21.8705 2.9141 25.8022 -35.6763 28.4808 23.2195 13.7879 12.0402 -5.9093 -4679.3102 -2035.7969 -555.8679 570.5437 -264.3151 77.3840 39.7527 -91.6112 23.1801 -1048.3861 -682.2032 -422.1554 69.5158 -39.0655 39.3590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:10,6,16,14,15,8,4,11,12,5,13,3,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,11.2,13.3,14.3,15.1,16.1/rA:33O1N1CCCCC3CC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s7;s6;s9;s9;s2s8;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623819 0.000000 2.417856 5.016998 0.000000 3.079802 6.068755 1.561514 0.000000 2.889425 3.557794 1.553398 2.548074 0.000000 3.832969 7.497299 2.614737 1.545539 3.955690 0.000000 1.270197 5.596680 1.541389 2.530232 2.533154 3.131069 0.000000 3.437944 2.666231 2.584636 3.950169 1.554782 5.190281 3.068101 0.000000 2.404967 6.580485 2.660010 3.613638 3.800970 3.664609 1.503951 3.961302 0.000000 5.008372 8.584370 3.978553 2.562490 5.103651 1.543802 4.535506 6.488731 5.130268 0.000000 3.711222 7.093106 3.103630 3.998923 4.361571 3.750952 2.578531 4.451491 1.422217 5.228888 0.000000 2.804380 7.362114 3.932801 4.795582 4.899479 4.774158 2.505493 4.897561 1.424336 6.114827 2.450393 0.000000 4.583512 1.193573 3.893762 5.061806 2.518106 6.434641 4.445694 1.472721 5.401382 7.607576 5.907046 6.236160 0.000000 4.864463 8.235384 4.515159 5.350703 5.733667 4.890841 3.862317 5.655651 2.459841 6.263985 1.411886 2.824312 7.070790 0.000000 4.211479 8.463778 5.118222 5.967721 6.149371 5.712850 3.812050 6.009296 2.460957 7.020124 2.828832 1.407231 7.343787 2.449676 0.000000 5.067645 8.860178 5.356696 6.203054 6.503739 5.765275 4.345736 6.336497 2.843167 7.088966 2.449398 2.445792 7.715786 1.413938 1.416862 0.000000 3.319906 5.272623 1.106465 2.180706 2.176454 2.810654 2.193684 2.801893 2.746578 4.239123 2.654127 4.150768 4.139394 4.010341 5.123011 5.069418 0.000000 4.025055 5.943667 2.178141 1.108983 2.690343 2.176995 3.477905 4.146190 4.564619 2.773658 4.777034 5.818892 5.051324 6.127226 6.967859 7.102489 2.538533 0.000000 2.773692 6.167352 2.176787 1.107954 2.794146 2.184438 2.712619 4.249941 3.983246 2.810559 4.674924 4.939224 5.233708 6.007999 6.213876 6.672429 3.083014 1.782033 0.000000 2.591336 3.679027 2.177148 2.784072 1.104459 4.262584 2.742582 2.183300 4.184527 5.245488 5.014150 5.075852 2.807234 6.379577 6.424719 6.986022 3.083491 3.020000 2.573041 0.000000 3.912076 3.560549 2.179201 2.731736 1.105729 4.155967 3.485976 2.186780 4.695683 5.116259 5.043051 5.893711 2.724858 6.416720 7.101313 7.328069 2.516182 2.404063 3.100444 1.786711 0.000000 3.417000 7.850629 2.871543 2.186483 4.319410 1.107676 2.798435 5.403803 3.066550 2.177909 3.318744 3.961050 6.737913 4.336914 4.846328 5.007972 3.155623 3.096314 2.532454 4.530325 4.764501 0.000000 4.461150 7.645490 2.837637 2.183223 4.225237 1.109604 3.504099 5.283496 3.739928 2.180921 3.403452 4.968077 6.563343 4.446000 5.732453 5.516357 2.580912 2.541410 3.099538 4.777443 4.324922 1.774860 0.000000 4.069008 3.194700 2.789563 4.226318 2.200131 5.268312 3.382260 1.108016 3.937876 6.639101 4.072536 4.984092 2.103498 5.177236 5.917613 6.002237 2.551584 4.364538 4.769916 3.102651 2.582514 5.518027 5.127362 0.000000 2.924965 3.198063 2.870760 4.307596 2.194244 5.433054 2.753472 1.106692 3.498949 6.796548 4.220152 4.170104 2.103647 5.321248 5.277986 5.775525 3.213886 4.747082 4.472906 2.497651 3.100958 5.421957 5.606941 1.781487 0.000000 5.734382 9.574366 4.806968 3.527928 6.060765 2.201708 5.204791 7.369672 5.535277 1.105158 5.480080 6.423098 8.559944 6.316790 7.150735 7.106096 4.934890 3.795707 3.821318 6.253196 6.112634 2.518347 2.530328 7.433315 7.622401 0.000000 4.873485 8.696972 4.297036 2.821344 5.271500 2.196353 4.684598 6.719822 5.438641 1.106075 5.797274 6.270906 7.766621 6.866036 7.269870 7.537862 4.800865 3.123056 2.616356 5.178735 5.356078 2.545979 3.106520 7.039716 6.950491 1.786625 0.000000 5.669682 8.529271 4.286626 2.832541 5.210493 2.200168 5.149080 6.637961 5.851673 1.106447 5.848183 6.958175 7.631827 6.934602 7.892406 7.885340 4.451868 2.588072 3.186306 5.414915 4.984565 3.106242 2.545082 6.749331 7.110403 1.787153 1.786112 0.000000 4.083725 6.828148 2.761785 3.577749 4.026716 3.350876 2.827562 4.239898 2.191913 4.816036 1.094349 3.449931 5.660920 2.165076 3.923032 3.433313 1.996151 4.156557 4.450334 4.836829 4.497650 3.243320 2.767695 3.726009 4.287958 5.115367 5.526087 5.261662 0.000000 2.426534 7.273819 4.197848 4.982377 4.958502 5.137694 2.659342 4.995180 2.165058 6.376534 3.431834 1.095034 6.213537 3.919055 2.187381 3.447947 4.662816 6.031621 4.885313 4.897843 6.016639 4.310657 5.534741 5.306565 4.156871 6.766747 6.346066 7.243457 4.342976 0.000000 5.838375 8.799816 5.156937 5.924946 6.373627 5.351574 4.750295 6.277452 3.450493 6.650334 2.175540 3.919676 7.656974 1.095368 3.442683 2.178632 4.465347 6.577548 6.702421 7.127247 6.926809 4.929270 4.705776 5.646549 6.072020 6.606330 7.378740 7.227522 2.487149 5.014395 0.000000 4.855343 9.175404 6.075489 6.893240 7.027937 6.643196 4.678221 6.835135 3.452266 7.879545 3.924193 2.173030 8.099352 3.442314 1.095361 2.181416 6.162793 7.925879 7.029061 7.199124 8.025496 5.711614 6.738262 6.815511 6.003743 7.975828 8.038228 8.802033 5.018379 2.525489 4.347912 0.000000 6.137450 9.816446 6.429501 7.252078 7.572353 6.722733 5.441330 7.340295 3.938893 7.987811 3.441681 3.438654 8.690857 2.179628 2.183132 1.095729 6.083200 8.134645 7.738632 8.073201 8.378836 5.953684 6.409861 6.945098 6.767438 7.904446 8.464574 8.790359 4.334693 4.357143 2.509575 2.514077 0.000000 0.5370069 0.3369351 0.2404263 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= 188 189 189 190 190 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7767 LenP2D= 25539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.63D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -672.413038388053 -672.522781238128 -0.109742850075 -672.623381222729 -0.100599984601 -672.022471275775 0.600909946954 -672.670612716662 -0.648141440888 -672.725470615585 -0.054857898923 -672.727547663227 -0.002077047642 -672.727769082537 -0.000221419310 -672.727784918858 -0.000015836321 -672.727903704418 -0.000118785560 -672.727903381754 0.000000322664 -672.727904038397 -0.000000656643 -672.727904114769 -0.000000076372 -672.727904161393 -0.000000046625 -672.727904165638 -0.000000004245 -672.727904165716 -0.000000000078 -672.727904165759 -0.000000000043 -672.727904165748 0.000000000010 -672.727904166 18 6.699209366330e+02 -3.618225370382e+03 1.248400958116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35894942e+00 -7.24388329e-01 -8.39120632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026373796 0.011326211 0.071556003 -0.083065639 0.020786527 -0.003448464 -0.006625798 0.002405094 -0.006078525 -0.000419362 -0.004189148 0.000287425 -0.004720338 -0.007538308 0.004818204 0.003004408 -0.000414321 0.002034279 0.023859518 -0.008714582 -0.067755643 0.012016387 0.006692801 0.000979780 -0.007100278 -0.002513747 0.004278147 0.004509718 -0.004151229 -0.000042694 -0.004190299 -0.003638457 -0.009800441 0.001725811 0.003154882 0.011941664 0.072350022 -0.013162431 0.001697209 0.003061142 0.000119472 -0.009904845 0.003017461 0.002818452 0.009897360 0.010463914 0.003365034 -0.005300213 -0.005033889 -0.003331809 0.008159061 0.000168460 0.000465173 -0.002048185 0.000982913 0.001863049 -0.000142175 0.002607647 0.001423875 -0.003716366 0.001657039 0.001250449 -0.001232325 -0.000932977 -0.001048595 -0.000313320 -0.000735017 0.000517776 -0.001234439 -0.003345240 -0.001250023 0.002657246 -0.004529870 -0.003594525 -0.003469814 0.005468581 -0.002759364 -0.001293930 -0.001410867 -0.000054516 0.006011040 -0.005012745 -0.002704440 -0.003862399 0.002394156 0.000856884 -0.001790263 -0.001398284 -0.000674961 -0.000259331 0.001273636 -0.000004446 -0.004252449 0.002752041 0.001438467 0.002766474 0.003581544 0.001260755 -0.001138070 0.083065639 0.016052613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -672.739640376336 -672.739974033432 -0.000333657096 -672.739975093202 -0.000001059770 -672.740013100871 -0.000038007669 -672.740010015215 0.000003085656 -672.740013687069 -0.000003671854 -672.740013688698 -0.000000001628 -672.740013726716 -0.000000038018 -672.740013736965 -0.000000010249 -672.740013737236 -0.000000000271 -672.740013737296 -0.000000000060 -672.740013737297 -0.000000000001 -672.740013737 12 6.691401546836e+02 -3.585879843179e+03 1.232738184595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763193 -14.009883 -9.997961 -9.946202 -9.945986 -9.935872 -9.933665 -9.932545 -9.929646 -9.927487 -9.926128 -9.925220 -9.918810 -9.906974 -9.901324 -9.888363 -0.958480 -0.832906 -0.798985 -0.761126 -0.722307 -0.708601 -0.697248 -0.677703 -0.606618 -0.601615 -0.570449 -0.551735 -0.533425 -0.501052 -0.480293 -0.465205 -0.450153 -0.426194 -0.423879 -0.415005 -0.403192 -0.397207 -0.394478 -0.387790 -0.370204 -0.363648 -0.354505 -0.339742 -0.338010 -0.327417 -0.324644 -0.321522 -0.311568 -0.303716 -0.297820 -0.293942 -0.291222 -0.284082 -0.277276 -0.250597 -0.246731 -0.213121 -0.109832 -0.059562 -0.022151 -0.008715 -0.004302 0.059705 0.064574 0.080139 0.085868 0.091022 0.099083 0.111540 0.114329 0.117228 0.122705 0.133265 0.136157 0.147385 0.148565 0.151958 0.154297 0.161029 0.168293 0.174150 0.179060 0.186661 0.193110 0.196459 0.210021 0.214817 0.219999 0.228884 0.235829 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15.953551 15.954433 15.955995 15.955494 15.955588 15.956514 15.954389 15.957474 15.957707 15.958497 15.957550 2.599744 2.206156 1.511157 1.419095 1.420756 1.610316 1.617023 1.474831 1.469774 1.542905 1.445281 1.497517 1.310272 1.216534 1.168177 1.310640 1.216030 1.120525 1.234481 1.292824 1.244746 1.197420 1.194809 1.258709 1.773802 1.122453 1.122814 1.373363 1.123742 1.405857 1.365923 1.311490 1.382145 1.602984 1.350002 1.650886 1.086477 1.414730 1.546743 1.196625 1.311454 2.305133 1.748681 1.381187 1.707644 1.778650 1.735170 1.223788 1.264625 1.105654 1.038876 1.519640 1.255430 1.163459 1.189143 1.318149 1.249446 1.101424 1.189623 1.086369 1.376572 1.088151 1.335073 1.463076 1.319502 1.277043 1.171133 1.094652 1.258858 1.388791 1.242092 1.483909 1.588374 1.355958 1.464836 1.610087 1.425181 1.515393 1.255118 1.308485 1.426342 1.368410 1.398697 1.380789 1.399768 1.799336 1.662365 1.452974 1.578628 1.756561 1.661529 1.706845 1.572874 1.568828 1.771038 1.628911 1.813526 1.786661 1.763249 1.856420 2.265694 2.072394 2.186646 2.138510 2.150412 1.668334 1.797312 2.148444 1.672624 2.309731 1.758849 2.514921 1.809814 1.840907 1.877004 2.090081 2.431418 2.436192 2.535498 1.931269 2.104940 2.278584 2.236837 2.831349 1.979100 2.373914 2.433625 2.896365 2.728825 3.267993 2.814022 3.383204 2.913791 2.981098 3.068432 2.982950 2.906495 3.075257 3.107694 2.911249 2.975758 2.944361 2.792409 2.630049 2.672880 2.687364 2.670476 2.569810 2.796287 2.691075 2.727655 2.699509 2.599918 2.828954 2.843901 3.443780 3.071855 2.895851 2.753364 2.915820 3.037031 5.185966 57.410214 57.416221 57.412418 57.405883 57.414797 57.402671 57.409277 57.401152 57.386886 57.386298 57.387144 57.385355 57.387156 57.380720 80.061161 105.841622 6.691401546836D+02 PT3100.600S 2018-04-10T13:50:55.000+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 30 31 32 33 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.172278 0.008864 -0.115966 -0.422811 -0.466675 -0.344493 0.062854 -0.435546 0.314782 -0.713553 -0.347997 -0.373389 -0.172339 -0.263979 -0.227645 -0.227206 0.190888 0.205845 0.225423 0.253833 0.231200 0.222183 0.189577 0.236568 0.267832 0.222320 0.219243 0.212717 0.225430 0.278720 0.236735 0.239689 0.239175 0.00000 -9.93587 -9.93367 -9.93255 -9.92965 -9.92749 -9.92613 -9.92522 -9.91881 -9.90697 -9.90132 -9.88836 -0.95848 -0.83291 -0.79899 -0.76113 -0.72231 -0.70860 -0.69725 -0.67770 -0.60662 -0.60162 -0.57045 -0.55174 -0.53342 -0.50105 -0.48029 -0.46521 -0.45015 -0.42619 -0.42388 -0.41501 -0.40319 -0.39721 -0.39448 -0.38779 -0.37020 -0.36365 -0.35450 -0.33974 -0.33801 -0.32742 -0.32464 -0.32152 -0.31157 -0.30372 -0.29782 -0.29394 -0.29122 -0.28408 -0.27728 -0.25060 -0.24673 -0.21312 -0.10983 -0.05956 -0.02215 -0.00872 -0.00430 0.05970 0.06457 0.08014 0.08587 0.09102 0.09908 0.11154 0.11433 0.11723 0.12271 0.13327 0.13616 0.14739 0.14856 0.15196 0.15430 0.16103 0.16829 0.17415 0.17906 0.18666 0.19311 0.19646 0.21002 0.21482 0.22000 0.22888 0.23583 0.24019 0.24909 0.26055 0.26120 0.27044 0.27612 0.28214 0.28595 0.29540 0.30061 0.31224 0.32323 0.32434 0.33053 0.33595 0.34754 0.35232 0.35397 0.35989 0.37521 0.37759 0.38098 0.39185 0.39251 0.40134 0.41708 0.41953 0.42976 0.44174 0.45117 0.45387 0.46425 0.47365 0.48557 0.49843 0.50342 0.53182 0.53815 0.55051 0.56665 0.57896 0.59634 0.60711 0.61232 0.63686 0.64833 0.65356 0.67926 0.70922 0.74620 0.77353 0.78212 0.78705 0.81527 0.84562 0.86029 0.88693 0.89439 0.91805 0.93175 0.94183 0.94674 0.97241 0.99623 1.01744 1.02926 1.03934 1.04966 1.06847 1.08202 1.09313 1.10540 1.12885 1.13900 1.18875 1.19573 1.19975 1.22315 1.24150 1.26677 1.29956 1.31293 1.36990 1.37265 1.48180 1.52163 1.74185 22.30178 22.44422 22.49595 22.53372 22.53881 22.58023 22.59032 22.62353 22.64778 22.65598 22.66328 22.67019 22.69775 22.75614 31.48781 41.56244 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76319 -14.00988 -9.99796 -9.94620 -9.94599 -9.93587 -9.93367 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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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85913 0.97519 0.86796 1.24508 1.05248 1.06756 0.41373 0.37999 0.22435 1.16044 0.82963 0.95299 0.74890 1.04190 0.84292 0.82526 0.16906 0.22319 0.22560 1.17431 0.81397 0.72083 0.61334 0.86093 0.86956 0.89916 0.04019 0.04413 0.11462 1.17432 0.81418 0.72461 0.64350 0.88577 0.83306 0.92939 0.12210 0.06886 0.20394 1.17431 0.81417 0.72391 0.65990 0.86752 0.83665 0.94755 0.12061 0.06717 0.22286 1.17429 0.81427 0.72290 0.61722 0.87633 0.86615 0.91267 0.13205 0.05955 0.17775 1.17465 0.81369 0.78705 0.42076 0.87168 0.72519 0.85249 0.05511 0.15914 0.05989 1.17423 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.218021 -0.019890 -0.151029 -0.399720 -0.434649 -0.353176 0.080349 -0.432362 0.302988 -0.696121 -0.358098 -0.353144 -0.157111 -0.246504 -0.224800 -0.224184 0.200697 0.200935 0.224911 0.253116 0.226571 0.219830 0.185320 0.240223 0.270473 0.219404 0.217299 0.209084 0.229086 0.281900 0.233166 0.236737 0.236720 0.00000 2.33642987e+00 -6.69928052e-01 -1.02854863e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9386 -1.7028 -2.6143 6.7083 -117.4475 -96.2970 -95.3072 18.1083 -1.3214 2.7314 -14.4303 6.7203 7.7100 18.1083 -1.3214 2.7314 238.3092 14.9312 -2.1014 36.7958 -38.7609 13.7874 18.3777 14.2877 13.2276 -2.7332 -4577.2941 -2330.4360 -541.3961 566.9716 -175.8838 62.3598 29.6577 -50.2736 16.1968 -1091.6083 -658.8245 -460.8011 49.2922 -13.2961 20.8400 0 -672.7400137 3.608E-9 3.31E-5 -10.7285619,4.996362,5.7321999,13.4630762,-0.9824036,2.0307031 C01 [X(C14H17N1O1)] 2.3364299 -0.6699281 -1.0285486 @ 0.000020336 0.000002658 -0.000053716 0.000127911 -0.000038705 0.000019549 -0.000101084 0.000018498 0.000033199 -0.000008650 0.000066087 -0.000004732 0.000039042 -0.000037697 -0.000013449 0.000015011 -0.000047668 0.000018501 0.000051683 0.000068366 0.000026339 0.000083385 -0.000000941 0.000042572 -0.000000298 -0.000038159 0.000035675 0.000016612 -0.000038518 0.000020020 -0.000040177 0.000014892 0.000016279 -0.000007203 0.000015415 -0.000023143 -0.000146888 0.000057905 -0.000060686 0.000009735 -0.000003611 0.000018538 0.000000350 -0.000008137 -0.000017806 -0.000008954 -0.000011498 0.000018378 0.000000723 0.000036141 -0.000026644 0.000010080 -0.000017225 0.000004230 -0.000012897 -0.000019763 -0.000007654 0.000026929 0.000014232 -0.000022220 0.000000913 -0.000015062 -0.000027069 -0.000016685 -0.000024009 -0.000003542 -0.000002753 -0.000003597 0.000007766 -0.000028957 -0.000011115 -0.000008683 -0.000002513 0.000006190 0.000014521 -0.000027624 0.000008840 -0.000006878 0.000002824 0.000012128 -0.000025016 -0.000001704 0.000011560 0.000013930 0.000012706 0.000002384 0.000002912 -0.000003104 -0.000003008 -0.000002853 -0.000001416 -0.000000327 0.000008070 0.000000840 -0.000012262 0.000001128 -0.000008173 -0.000003995 0.000002484 198.15589999999992 AuxInfo=1/0/N:10,6,16,14,15,8,4,11,12,5,13,3,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,11.2,13.3,14.3,15.1,16.1/rA:33O1N1CCCCC3CC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s7;s6;s9;s9;s2s8;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000291971 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:10,6,16,14,15,8,4,11,12,5,13,3,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,11.2,13.3,14.3,15.1,16.1/rA:33O1N1CCCCC3CC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s7;s6;s9;s9;s2s8;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9959.inp" -scrdir="/scratch/" chk=000291971-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 000291971 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000216 0.000043 0.023859 0.007876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.2614932186 194 452 194 58 58 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:10,6,16,14,15,8,4,11,12,5,13,3,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,11.2,13.3,14.3,15.1,16.1/rA:33O1N1CCCCC3CC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s7;s6;s9;s9;s2s8;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623819 0.000000 2.417856 5.016998 0.000000 3.079802 6.068755 1.561514 0.000000 2.889425 3.557794 1.553398 2.548074 0.000000 3.832970 7.497299 2.614738 1.545539 3.955691 0.000000 1.270198 5.596680 1.541389 2.530232 2.533155 3.131070 0.000000 3.437944 2.666231 2.584636 3.950169 1.554782 5.190281 3.068102 0.000000 2.404966 6.580485 2.660011 3.613638 3.800971 3.664610 1.503951 3.961303 0.000000 5.008372 8.584370 3.978553 2.562490 5.103651 1.543801 4.535506 6.488731 5.130268 0.000000 3.711222 7.093106 3.103630 3.998923 4.361572 3.750953 2.578531 4.451491 1.422217 5.228888 0.000000 2.804380 7.362114 3.932801 4.795582 4.899479 4.774159 2.505493 4.897562 1.424335 6.114828 2.450393 0.000000 4.583512 1.193573 3.893762 5.061805 2.518106 6.434641 4.445694 1.472721 5.401383 7.607575 5.907047 6.236160 0.000000 4.864463 8.235384 4.515158 5.350703 5.733667 4.890841 3.862316 5.655651 2.459841 6.263985 1.411886 2.824311 7.070790 0.000000 4.211479 8.463778 5.118222 5.967721 6.149371 5.712851 3.812050 6.009297 2.460956 7.020124 2.828831 1.407231 7.343787 2.449675 0.000000 5.067645 8.860179 5.356696 6.203053 6.503739 5.765275 4.345735 6.336497 2.843167 7.088966 2.449397 2.445791 7.715786 1.413939 1.416862 0.000000 3.319907 5.272623 1.106465 2.180705 2.176454 2.810654 2.193684 2.801893 2.746579 4.239123 2.654128 4.150768 4.139394 4.010341 5.123011 5.069418 0.000000 4.025055 5.943667 2.178141 1.108983 2.690343 2.176996 3.477905 4.146190 4.564619 2.773658 4.777035 5.818892 5.051324 6.127225 6.967859 7.102489 2.538532 0.000000 2.773692 6.167352 2.176787 1.107954 2.794146 2.184439 2.712619 4.249941 3.983246 2.810560 4.674924 4.939225 5.233708 6.007999 6.213876 6.672429 3.083014 1.782033 0.000000 2.591336 3.679027 2.177148 2.784071 1.104459 4.262585 2.742583 2.183300 4.184527 5.245488 5.014151 5.075853 2.807234 6.379576 6.424719 6.986022 3.083491 3.019999 2.573041 0.000000 3.912077 3.560549 2.179201 2.731735 1.105729 4.155967 3.485977 2.186781 4.695683 5.116258 5.043052 5.893712 2.724858 6.416720 7.101313 7.328069 2.516182 2.404062 3.100444 1.786711 0.000000 3.417001 7.850629 2.871543 2.186483 4.319411 1.107677 2.798435 5.403804 3.066550 2.177909 3.318744 3.961051 6.737913 4.336914 4.846328 5.007972 3.155623 3.096314 2.532455 4.530325 4.764501 0.000000 4.461150 7.645489 2.837637 2.183224 4.225237 1.109604 3.504098 5.283496 3.739928 2.180922 3.403451 4.968077 6.563343 4.446000 5.732453 5.516357 2.580911 2.541410 3.099539 4.777442 4.324922 1.774860 0.000000 4.069007 3.194699 2.789563 4.226318 2.200131 5.268312 3.382260 1.108015 3.937876 6.639101 4.072536 4.984092 2.103498 5.177236 5.917612 6.002237 2.551583 4.364537 4.769915 3.102651 2.582514 5.518027 5.127361 0.000000 2.924965 3.198063 2.870760 4.307596 2.194245 5.433055 2.753473 1.106693 3.498950 6.796548 4.220153 4.170104 2.103646 5.321249 5.277987 5.775525 3.213887 4.747082 4.472906 2.497651 3.100958 5.421958 5.606941 1.781488 0.000000 5.734382 9.574367 4.806968 3.527928 6.060765 2.201708 5.204791 7.369673 5.535277 1.105158 5.480080 6.423098 8.559944 6.316790 7.150735 7.106096 4.934890 3.795708 3.821319 6.253196 6.112633 2.518347 2.530329 7.433315 7.622401 0.000000 4.873485 8.696971 4.297036 2.821344 5.271500 2.196352 4.684598 6.719822 5.438641 1.106075 5.797274 6.270906 7.766621 6.866036 7.269870 7.537862 4.800865 3.123056 2.616356 5.178735 5.356077 2.545978 3.106521 7.039715 6.950491 1.786625 0.000000 5.669682 8.529271 4.286626 2.832542 5.210494 2.200167 5.149080 6.637962 5.851673 1.106446 5.848183 6.958175 7.631827 6.934601 7.892406 7.885340 4.451868 2.588073 3.186307 5.414915 4.984565 3.106242 2.545083 6.749331 7.110403 1.787153 1.786112 0.000000 4.083726 6.828148 2.761786 3.577749 4.026716 3.350876 2.827562 4.239898 2.191913 4.816036 1.094350 3.449931 5.660920 2.165076 3.923032 3.433313 1.996151 4.156557 4.450335 4.836829 4.497650 3.243321 2.767694 3.726009 4.287958 5.115368 5.526087 5.261663 0.000000 2.426534 7.273819 4.197847 4.982376 4.958503 5.137694 2.659342 4.995180 2.165057 6.376534 3.431834 1.095034 6.213537 3.919054 2.187382 3.447947 4.662816 6.031620 4.885313 4.897843 6.016639 4.310657 5.534741 5.306565 4.156871 6.766747 6.346065 7.243456 4.342977 0.000000 5.838375 8.799816 5.156937 5.924946 6.373627 5.351574 4.750295 6.277453 3.450493 6.650334 2.175540 3.919675 7.656974 1.095369 3.442683 2.178632 4.465347 6.577549 6.702421 7.127247 6.926809 4.929271 4.705776 5.646549 6.072021 6.606331 7.378740 7.227522 2.487150 5.014395 0.000000 4.855342 9.175404 6.075488 6.893239 7.027937 6.643196 4.678220 6.835135 3.452266 7.879544 3.924192 2.173029 8.099352 3.442313 1.095361 2.181415 6.162793 7.925879 7.029061 7.199124 8.025496 5.711614 6.738261 6.815511 6.003743 7.975828 8.038228 8.802032 5.018379 2.525489 4.347911 0.000000 6.137450 9.816446 6.429501 7.252078 7.572353 6.722734 5.441330 7.340295 3.938893 7.987811 3.441681 3.438654 8.690857 2.179628 2.183131 1.095729 6.083201 8.134645 7.738633 8.073201 8.378836 5.953684 6.409861 6.945098 6.767438 7.904446 8.464573 8.790359 4.334694 4.357144 2.509575 2.514077 0.000000 C14H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:10,6,16,14,15,8,4,11,12,5,13,3,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,11.2,13.3,14.3,15.1,16.1/rA:33O1N1CCCCC3CC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s7;s6;s9;s9;s2s8;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5370069 0.3369351 0.2404263 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= 8515 NPrTT= 43165 LenC2= 7767 LenP2D= 25539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.63D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 188 188 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -672.436004156131 -672.535922522001 -0.099918365870 -672.599058898199 -0.063136376198 -672.126174258649 0.472884639549 -672.702132746685 -0.575958488036 -672.739463396181 -0.037330649496 -672.739948172414 -0.000484776233 -672.739981555991 -0.000033383577 -672.740000734011 -0.000019178020 -672.740003714410 -0.000002980400 -672.740010071566 -0.000006357156 -672.740010289110 -0.000000217543 -672.740010204777 0.000000084333 -672.740010359929 -0.000000155153 -672.740010370386 -0.000000010457 -672.740010370800 -0.000000000413 -672.740010370835 -0.000000000035 -672.740010370860 -0.000000000026 -672.740010370870 -0.000000000010 -672.740010371 19 6.691402049651e+02 -3.585879966315e+03 1.232738257760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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=182615109. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 3.27D+02 9.98D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 1.59D+02 3.98D+00. 99 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 7.60D-01 1.05D-01. 99 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 3.97D-04 1.73D-03. 54 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 4.04D-08 4.36D-05. 4 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 3.25D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 9.30D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 457 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.644 18.272 138.924 11.271 -5.853 134.090 337.178 44.533 202.241 42.381 -18.216 294.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1940.100S 2018-04-10T13:59:09.000+02:00 -18.76319 -14.00988 -9.99796 -9.94620 -9.94599 -9.93587 -9.93366 -9.93254 -9.92964 -9.92748 -9.92613 -9.92522 -9.91881 -9.90697 -9.90132 -9.88836 -0.95848 -0.83291 -0.79898 -0.76113 -0.72231 -0.70860 -0.69725 -0.67770 -0.60662 -0.60162 -0.57045 -0.55173 -0.53342 -0.50105 -0.48029 -0.46521 -0.45015 -0.42619 -0.42388 -0.41500 -0.40319 -0.39721 -0.39448 -0.38779 -0.37020 -0.36365 -0.35450 -0.33974 -0.33801 -0.32742 -0.32464 -0.32152 -0.31157 -0.30372 -0.29782 -0.29394 -0.29122 -0.28408 -0.27728 -0.25060 -0.24673 -0.21312 -0.10983 -0.05956 -0.02215 -0.00872 -0.00430 0.05971 0.06458 0.08014 0.08587 0.09102 0.09909 0.11154 0.11433 0.11723 0.12271 0.13327 0.13615 0.14739 0.14857 0.15196 0.15430 0.16103 0.16829 0.17415 0.17906 0.18666 0.19311 0.19646 0.21003 0.21482 0.22000 0.22889 0.23583 0.24019 0.24910 0.26055 0.26121 0.27046 0.27612 0.28214 0.28595 0.29541 0.30061 0.31223 0.32324 0.32434 0.33052 0.33595 0.34754 0.35233 0.35397 0.35989 0.37522 0.37761 0.38098 0.39187 0.39252 0.40135 0.41707 0.41954 0.42976 0.44174 0.45117 0.45387 0.46426 0.47365 0.48556 0.49843 0.50342 0.53182 0.53815 0.55051 0.56666 0.57896 0.59634 0.60710 0.61232 0.63686 0.64831 0.65353 0.67927 0.70922 0.74620 0.77352 0.78211 0.78706 0.81528 0.84563 0.86029 0.88694 0.89439 0.91805 0.93175 0.94183 0.94673 0.97242 0.99622 1.01743 1.02926 1.03934 1.04966 1.06847 1.08202 1.09313 1.10541 1.12884 1.13899 1.18875 1.19573 1.19975 1.22315 1.24150 1.26677 1.29956 1.31293 1.36990 1.37265 1.48180 1.52164 1.74185 22.30179 22.44422 22.49595 22.53373 22.53881 22.58023 22.59032 22.62353 22.64778 22.65598 22.66328 22.67020 22.69775 22.75614 31.48781 41.56245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.218014 -0.019888 -0.150932 -0.399736 -0.434659 -0.353136 0.080267 -0.432372 0.303021 -0.696098 -0.358090 -0.353176 -0.157111 -0.246492 -0.224806 -0.224187 0.200679 0.200928 0.224912 0.253121 0.226572 0.219819 0.185306 0.240224 0.270480 0.219401 0.217287 0.209071 0.229080 0.281913 0.233156 0.236741 0.236720 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 O N C C C C C C C C C C C C C C -0.218014 -0.019888 0.049746 0.026105 0.045035 0.051989 0.080267 0.078332 0.303021 -0.050340 -0.129010 -0.071264 -0.157111 -0.013336 0.011935 0.012533 0.00000 -2.29318712e+00 7.01027160e-01 -1.10248416e+00 1.93644278e+02 1.82715070e+01 1.38923575e+02 1.12708448e+01 -5.85297270e+00 1.34089809e+02 -9.5809 -0.0007 -0.0007 0.0002 5.8179 10.4310 22.0887 28.4406 48.8133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3031 27.9667 48.8000 68.7650 71.5734 74.4642 91.3208 148.7490 156.4301 180.5918 197.2510 227.6210 254.9931 293.1646 310.9184 373.8145 383.6334 398.4020 417.0096 460.0703 476.0835 548.8527 612.8047 635.2423 690.8283 704.7966 708.4481 739.9860 785.6204 805.6123 856.9494 877.9801 884.6004 926.7644 944.5335 952.7076 989.0400 991.6127 998.6560 1012.4308 1018.6627 1023.7740 1027.7108 1065.2407 1073.7533 1088.4616 1102.9873 1121.0607 1173.3507 1177.6434 1187.7469 1214.5478 1231.9224 1250.3482 1278.6787 1286.3841 1295.8131 1304.5815 1309.5309 1339.2267 1350.3631 1367.1678 1386.5776 1390.0349 1434.1655 1446.2223 1456.0845 1463.6002 1470.2731 1476.2820 1476.9468 1484.7329 1555.4292 1591.6500 1608.2751 2197.8043 2965.5965 2973.3035 2974.8601 2987.1199 3003.6085 3009.5418 3014.3124 3041.0771 3043.5476 3071.5561 3075.7940 3081.7369 3130.5237 3140.3757 3152.1672 3160.8112 3170.9048 6.2053 3.8122 4.8269 1.9315 3.2226 2.4093 4.0913 4.8173 5.1731 3.3660 2.9100 1.1540 3.0042 3.9344 5.1463 3.9547 4.3161 2.8097 3.9104 5.7675 3.2778 5.3802 6.3739 3.2291 2.6268 1.6172 2.5438 1.2358 1.4669 2.3037 1.2523 1.5360 1.9085 4.1426 1.5436 3.9087 5.1633 1.4440 1.7757 1.3590 2.8046 2.6498 2.1765 2.1583 2.6076 1.7397 1.9134 2.2319 1.0968 1.1957 1.1374 1.6361 2.2105 1.2154 1.2152 1.1313 1.3142 1.2081 1.3603 1.4545 1.4243 1.4890 8.9366 1.2128 2.2418 1.0806 1.0870 1.1001 1.0797 2.0727 1.0585 1.0752 6.9569 6.3337 6.2481 12.4350 1.0599 1.0570 1.0402 1.0590 1.0842 1.0617 1.0960 1.1006 1.1018 1.1008 1.0995 1.1039 1.0852 1.0881 1.0922 1.0957 1.1011 0.0015 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