Gaussian 09 GINC-KIMIK2023 CBGUSER 000213802 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.50079999999986 0 1 AuxInfo=1/0/N:11,10,7,8,6,16,14,17,15,13,12,9,3,2,1,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClClClNN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s5;s1s12;s12;s2s14;s13;s3s15s16;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10136.inp" -scrdir="/scratch/" chk=000213802.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213802 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 35 35 35 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 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 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 16 16 13 15 17 6 9 10 9 12 7 18 19 8 20 21 9 22 23 11 24 25 26 27 28 13 14 16 15 29 17 17 30 1.7193 1.7154 1.7122 1.4966 1.4129 1.4849 1.307 1.4078 1.5442 1.1102 1.1088 1.5379 1.1043 1.1033 1.5203 1.1063 1.1074 1.527 1.1189 1.112 1.094 1.1007 1.0963 1.4163 1.4118 1.394 1.3922 1.0924 1.402 1.3972 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 4 7 7 18 6 6 6 8 8 20 7 7 7 9 9 22 4 4 5 4 4 4 11 11 24 10 10 10 26 26 27 5 5 13 1 1 12 12 12 15 2 2 14 13 13 17 3 3 15 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 12 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 8 8 11 24 25 24 25 25 26 27 28 27 28 28 13 14 14 12 16 16 15 29 29 14 17 17 17 30 30 15 16 16 110.2775 118.0003 120.6178 124.8118 105.9375 107.8952 112.0082 111.7892 111.5697 107.6325 106.2121 110.8942 111.1417 110.9156 111.3043 106.448 105.9778 111.838 111.6813 110.7036 110.4968 106.22 120.9076 109.5242 129.3781 113.8569 107.1668 107.6453 109.8205 110.914 107.1514 112.6401 110.9985 110.9288 107.5579 107.6189 106.8366 121.9464 119.2073 118.4433 119.3451 118.8007 121.8513 119.6027 119.5623 120.8248 119.3742 119.5424 121.0832 118.75 120.7458 120.5043 120.1272 119.6072 120.2656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 6 9 9 9 12 12 9 9 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 4 4 4 24 24 24 25 25 25 5 5 14 14 5 5 13 13 1 1 12 12 12 12 29 29 2 2 14 14 13 13 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 7 18 19 7 18 19 5 8 5 8 11 24 25 11 24 25 4 8 13 14 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 4 5 4 5 4 5 26 27 28 26 27 28 26 27 28 1 16 1 16 15 29 15 29 17 30 17 30 2 17 2 17 3 16 3 16 3 15 3 15 -14.6915 -134.5503 107.1656 -158.9235 81.2176 -37.0665 -170.3734 14.1875 -27.2212 157.3397 72.238 -166.117 -51.1467 -68.186 53.459 168.4294 -175.9123 -1.4764 -75.9203 111.4824 9.3293 -111.2639 130.5348 126.607 6.0138 -112.1875 -112.8083 126.5984 8.3972 -1.3721 -122.0966 119.0118 119.2074 -1.5172 -120.4088 -122.4732 116.8023 -2.0893 -7.7149 177.3489 113.742 -61.1942 -128.8661 56.1977 -60.6045 60.0726 178.6897 179.2335 -60.0894 58.5277 60.9841 -178.3388 -59.7216 7.4194 -171.9583 -179.929 0.6934 172.4758 -6.369 -0.3817 -179.2265 179.8901 -0.1224 -0.729 179.2585 179.9332 0.1304 -1.2369 178.9603 0.0852 -179.9682 179.8878 -0.1657 -179.5978 0.4554 0.4147 -179.5321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 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 30 30 30 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= 9870 NPrTT= 47979 LenC2= 8485 LenP2D= 26718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00384 0.00424 0.00549 0.00836 0.01283 0.01593 0.01923 0.01974 0.02058 0.02098 0.02117 0.02121 0.02141 0.02150 0.02423 0.03111 0.03573 0.04122 0.04516 0.05067 0.05236 0.05353 0.05527 0.05699 0.05724 0.06036 0.06835 0.07262 0.08080 0.08358 0.09452 0.09709 0.10929 0.12827 0.15789 0.15976 0.16001 0.16006 0.16080 0.19506 0.21544 0.22225 0.23308 0.23586 0.24174 0.24545 0.24930 0.25000 0.25061 0.25183 0.25793 0.27124 0.27492 0.28041 0.29619 0.29826 0.31737 0.32090 0.32396 0.32415 0.32647 0.32760 0.32997 0.33206 0.33273 0.33474 0.33640 0.34104 0.34268 0.34326 0.34476 0.34544 0.34800 0.36477 0.41335 0.41748 0.43147 0.44337 0.45532 0.46226 0.46441 0.49207 0.66878 RFO step: Lambda=-2.16696281D-07. 1 2 3 0.00173413 0.00000254 0.00000000 0.00000396 0.00000376 0.00000376 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 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 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 3.45317 3.42845 3.42265 2.79439 2.61004 2.77849 2.48502 2.63981 2.93427 2.08885 2.09826 2.93372 2.08617 2.08256 2.89561 2.08365 2.09041 2.92187 2.08635 2.09150 2.08870 2.08556 2.08834 2.69997 2.69794 2.65491 2.65416 2.06513 2.66772 2.66422 2.06504 1.97023 2.14843 2.14630 2.17540 1.79837 1.92768 1.93839 1.96896 1.94626 1.88431 1.81161 1.91568 1.95677 1.92140 1.96924 1.88843 1.81219 1.98278 1.95137 1.94383 1.89654 1.87623 2.12738 1.89198 2.26371 1.97144 1.86434 1.89056 1.91261 1.93038 1.89182 1.94880 1.92307 1.92208 1.89622 1.88341 1.88876 2.16851 2.08539 2.02456 2.08596 2.05306 2.14392 2.12410 2.06108 2.09797 2.06613 2.11202 2.10504 2.08531 2.10334 2.09454 2.12844 2.07138 2.08334 -0.35407 -2.46133 1.73174 2.98629 0.87903 -1.21109 -3.08876 0.06782 -0.14566 3.01093 1.38212 -2.79703 -0.76245 -1.54089 0.56314 2.59773 3.08336 -0.07672 -1.25358 1.99658 0.48200 -1.57132 2.61262 2.56082 0.50749 -1.59175 -1.59836 2.63151 0.53226 -0.44783 -2.56219 1.59362 1.60151 -0.51285 -2.64023 -2.57014 1.59869 -0.52869 0.24914 -2.87591 2.38942 -0.73563 -1.83024 1.32790 -1.06281 1.04606 3.12834 -3.13908 -1.03021 1.05207 1.05945 -3.11488 -1.03260 0.07418 -3.04337 3.11063 -0.00692 3.05616 -0.07584 0.01438 -3.11761 -3.12278 0.01775 -0.00480 3.13572 3.13213 -0.01026 -0.01926 3.12153 0.00592 3.13865 -3.13485 -0.00212 -3.14073 0.00943 0.00192 -3.13110 0.00005 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00013 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00017 -0.00012 -0.00005 0.00007 -0.00008 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00008 -0.00012 -0.00017 -0.00008 -0.00013 -0.00010 0.00005 -0.00008 0.00004 0.00007 -0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00008 -0.00002 0.00018 0.00006 0.00017 0.00010 0.00008 -0.00001 0.00013 -0.00024 0.00021 -0.00015 0.00002 0.00012 -0.00016 0.00003 0.00007 -0.00007 0.00005 -0.00006 -0.00001 -0.00011 0.00016 -0.00001 -0.00009 -0.00005 0.00013 -0.00008 0.00003 -0.00003 0.00008 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00006 -0.00004 0.00021 -0.00016 -0.00006 0.00003 -0.00011 0.00008 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00113 0.00137 0.00148 -0.00146 -0.00122 -0.00110 -0.00141 -0.00108 0.00116 0.00149 0.00115 0.00122 0.00123 -0.00169 -0.00161 -0.00160 -0.00005 -0.00046 0.00033 0.00040 -0.00072 -0.00082 -0.00070 -0.00080 -0.00091 -0.00079 -0.00102 -0.00112 -0.00100 0.00012 0.00027 0.00033 0.00029 0.00043 0.00050 0.00027 0.00041 0.00048 0.00056 0.00093 0.00045 0.00082 0.00048 0.00084 0.00014 0.00009 0.00004 0.00010 0.00005 0.00001 0.00003 -0.00002 -0.00006 -0.00004 -0.00006 -0.00011 -0.00014 -0.00001 0.00000 0.00004 0.00005 0.00009 0.00003 0.00011 0.00005 0.00003 0.00008 0.00002 0.00007 -0.00001 -0.00006 -0.00007 -0.00011 -0.00003 0.00002 0.00003 0.00008 0.00015 0.00000 0.00001 0.00004 0.00016 0.00008 0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00006 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00011 0.00001 -0.00007 0.00000 0.00001 -0.00008 0.00001 0.00000 -0.00013 0.00010 0.00036 -0.00002 0.00000 -0.00014 0.00021 -0.00009 0.00004 0.00008 -0.00007 0.00006 0.00011 -0.00017 0.00000 -0.00001 0.00002 0.00008 -0.00007 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00013 -0.00011 0.00010 -0.00003 -0.00008 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00004 0.00000 0.00039 -0.00023 -0.00013 0.00013 -0.00016 0.00002 0.00011 -0.00014 0.00003 0.00008 -0.00005 -0.00003 0.00007 -0.00003 -0.00004 -0.00002 0.00005 -0.00003 0.00003 -0.00020 -0.00016 0.00017 -0.00007 -0.00002 -0.00103 0.00003 -0.00120 -0.00013 -0.00157 -0.00160 -0.00162 -0.00140 -0.00144 -0.00146 -0.00054 -0.00185 0.00234 0.00201 -0.00006 -0.00020 -0.00018 0.00003 -0.00011 -0.00009 0.00016 0.00002 0.00004 0.00008 0.00016 0.00014 0.00009 0.00017 0.00015 0.00005 0.00013 0.00011 -0.00008 0.00109 -0.00011 0.00106 -0.00018 0.00099 -0.00026 -0.00024 -0.00021 -0.00018 -0.00016 -0.00013 -0.00010 -0.00007 -0.00004 -0.00108 -0.00037 -0.00077 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-0.00038 -0.00039 -0.00309 -0.00306 -0.00306 -0.00059 -0.00231 0.00267 0.00241 -0.00078 -0.00102 -0.00089 -0.00077 -0.00101 -0.00088 -0.00086 -0.00110 -0.00096 0.00020 0.00042 0.00047 0.00038 0.00060 0.00065 0.00031 0.00054 0.00059 0.00048 0.00202 0.00035 0.00188 0.00029 0.00183 -0.00013 -0.00015 -0.00016 -0.00008 -0.00010 -0.00012 -0.00007 -0.00009 -0.00010 -0.00112 -0.00043 -0.00088 -0.00019 0.00047 0.00030 0.00018 0.00001 0.00073 0.00061 0.00006 -0.00005 -0.00005 -0.00003 0.00012 0.00014 -0.00012 -0.00010 -0.00014 -0.00011 0.00013 0.00010 0.00024 0.00021 3.45340 3.42833 3.42250 2.79435 2.61007 2.77846 2.48512 2.63969 2.93430 2.08891 2.09823 2.93376 2.08616 2.08256 2.89554 2.08365 2.09037 2.92183 2.08633 2.09154 2.08868 2.08557 2.08835 2.69994 2.69809 2.65492 2.65411 2.06513 2.66773 2.66422 2.06503 1.97043 2.14839 2.14659 2.17586 1.79845 1.92767 1.93837 1.96892 1.94638 1.88420 1.81172 1.91572 1.95666 1.92154 1.96915 1.88836 1.81223 1.98273 1.95144 1.94365 1.89673 1.87618 2.12727 1.89193 2.26384 1.97149 1.86425 1.89063 1.91266 1.93029 1.89183 1.94881 1.92312 1.92208 1.89617 1.88343 1.88872 2.16912 2.08500 2.02437 2.08612 2.05279 2.14402 2.12423 2.06092 2.09799 2.06616 2.11200 2.10502 2.08535 2.10330 2.09454 2.12847 2.07140 2.08329 -0.35292 -2.46017 1.73306 2.98499 0.87774 -1.21222 -3.09120 0.06677 -0.14569 3.01228 1.38170 -2.79741 -0.76284 -1.54398 0.56009 2.59466 3.08276 -0.07903 -1.25091 1.99899 0.48122 -1.57235 2.61173 2.56004 0.50648 -1.59263 -1.59922 2.63041 0.53130 -0.44764 -2.56177 1.59409 1.60188 -0.51225 -2.63958 -2.56983 1.59923 -0.52810 0.24962 -2.87389 2.38976 -0.73375 -1.82994 1.32973 -1.06293 1.04591 3.12817 -3.13916 -1.03032 1.05195 1.05938 -3.11496 -1.03270 0.07306 -3.04381 3.10975 -0.00711 3.05663 -0.07554 0.01457 -3.11760 -3.12206 0.01836 -0.00475 3.13567 3.13208 -0.01030 -0.01914 3.12167 0.00580 3.13856 -3.13499 -0.00223 -3.14060 0.00953 0.00216 -3.13089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000027 0.008325 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.166359e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 16 16 13 15 17 6 9 10 9 12 7 18 19 8 20 21 9 22 23 11 24 25 26 27 28 13 14 16 15 29 17 17 30 1.8273 1.8143 1.8112 1.4787 1.3812 1.4703 1.315 1.3969 1.5528 1.1054 1.1104 1.5525 1.104 1.102 1.5323 1.1026 1.1062 1.5462 1.104 1.1068 1.1053 1.1036 1.1051 1.4288 1.4277 1.4049 1.4045 1.0928 1.4117 1.4098 1.0928 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 4 4 4 7 7 18 6 6 6 8 8 20 7 7 7 9 9 22 4 4 5 4 4 4 11 11 24 10 10 10 26 26 27 5 5 13 1 1 12 12 12 15 2 2 14 13 13 17 3 3 15 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 12 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 8 8 11 24 25 24 25 25 26 27 28 27 28 28 13 14 14 12 16 16 15 29 29 14 17 17 17 30 30 15 16 16 112.8859 123.0962 122.9738 124.6412 103.0392 110.4481 111.0618 112.813 111.5126 107.9631 103.7978 109.7601 112.1146 110.0879 112.8293 108.1993 103.8311 113.6049 111.8054 111.3733 108.6639 107.5002 121.8896 108.4024 129.7013 112.9552 106.8189 108.3212 109.5847 110.6026 108.3935 111.6582 110.1838 110.1269 108.6452 107.9114 108.218 124.2466 119.4842 115.9988 119.5168 117.6317 122.8378 121.7019 118.0909 120.2049 118.3806 121.0097 120.6097 119.4795 120.5123 120.0082 121.9503 118.6812 119.3665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 6 6 10 10 6 6 6 9 9 9 12 12 9 9 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 4 4 4 24 24 24 25 25 25 5 5 14 14 5 5 13 13 1 1 12 12 12 12 29 29 2 2 14 14 13 13 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 7 18 19 7 18 19 5 8 5 8 11 24 25 11 24 25 4 8 13 14 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 4 5 4 5 4 5 26 27 28 26 27 28 26 27 28 1 16 1 16 15 29 15 29 17 30 17 30 2 17 2 17 3 16 3 16 3 15 3 -20.2867 -141.0237 99.2212 171.1016 50.3646 -69.3905 -176.9732 3.8857 -8.3455 172.5134 79.1897 -160.2579 -43.685 -88.2867 32.2658 148.8387 176.6634 -4.3958 -71.8248 114.3958 27.6164 -90.0302 149.6918 146.7239 29.0773 -91.2006 -91.5791 150.7742 30.4963 -25.659 -146.8026 91.3075 91.7597 -29.3839 -151.2738 -147.2583 91.5981 -30.2918 14.2748 -164.7774 136.9036 -42.1486 -104.865 76.0829 -60.8943 59.9346 179.2406 -179.8558 -59.0268 60.2791 60.7018 -178.4693 -59.1634 4.25 -174.3725 178.2261 -0.3964 175.1049 -4.3451 0.8242 -178.6258 -178.9222 1.0168 -0.2753 179.6638 179.458 -0.588 -1.1035 178.8505 0.3393 179.8314 -179.6135 -0.1213 -179.9507 0.5404 0.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.50079999999986 AuxInfo=1/0/N:11,10,7,8,6,16,14,17,15,13,12,9,3,2,1,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClClClNN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s5;s1s12;s12;s2s14;s13;s3s15s16;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208917 0.000000 5.368422 3.107228 0.000000 4.395108 7.221332 8.195263 0.000000 3.024129 5.114580 5.926574 2.366766 0.000000 4.994172 8.330170 9.130894 1.496597 3.620439 0.000000 4.634857 7.881672 8.468722 2.427625 3.725450 1.544157 0.000000 3.528018 6.422683 6.940635 2.396536 2.557447 2.464877 1.537906 0.000000 3.322956 6.063908 6.836231 1.412931 1.306956 2.387859 2.442040 1.520276 0.000000 4.849663 7.795122 8.776323 1.484913 2.900096 2.555664 3.795936 3.772717 2.517635 0.000000 4.383194 8.419278 8.907397 2.524058 3.430601 3.230986 4.346128 4.308714 3.182962 1.527002 0.000000 2.710834 4.000277 4.525774 3.694086 1.407818 4.786948 4.524185 3.075380 2.406426 4.295456 4.654761 0.000000 1.719264 4.489678 3.979629 4.540821 2.469434 5.427229 4.995479 3.558092 3.224578 5.102694 5.073302 1.416348 0.000000 4.012527 2.687702 4.003473 4.607709 2.432038 5.757436 5.458885 4.008453 3.423487 5.201759 5.790726 1.411786 2.429801 0.000000 4.493607 1.715376 2.703154 5.938751 3.699915 7.021640 6.566496 5.053641 4.678339 6.530212 6.985130 2.423503 2.774350 1.392241 0.000000 2.684862 3.999927 2.692105 5.901234 3.744671 6.767399 6.202699 4.724081 4.553092 6.463423 6.414792 2.456266 1.394029 2.825037 2.427408 0.000000 3.979744 2.698118 1.712194 6.488246 4.215300 7.461484 6.892120 5.357339 5.140419 7.074060 7.257944 2.813607 2.401878 2.433008 1.402025 1.397165 0.000000 6.066800 8.871207 9.947748 2.119751 4.378800 1.110168 2.211231 3.278750 3.202197 2.972813 3.901712 5.583740 6.371332 6.392294 7.700235 7.695251 8.276448 0.000000 5.060240 9.123450 9.674716 2.170955 4.198624 1.108830 2.207454 3.177221 3.063708 2.726355 2.897974 5.369139 5.811206 6.485160 7.714028 7.170000 8.015834 1.791016 0.000000 5.581295 8.123970 8.934681 3.119234 4.434422 2.195481 1.104279 2.190235 3.193245 4.525438 5.282054 5.159023 5.745556 5.885820 6.970748 6.867854 7.408083 2.352567 2.982980 0.000000 4.657850 8.591585 8.833075 3.254458 4.441948 2.197872 1.103302 2.194396 3.219082 4.461575 4.688466 5.128321 5.324917 6.182651 7.187217 6.480340 7.321974 2.909454 2.354571 1.768233 0.000000 4.164800 5.859007 6.627850 3.104090 2.931660 3.246234 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0.13299 -0.00635 -0.04148 -0.06111 -0.04013 -0.01705 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74381 1.22405 0.97439 1.00957 1.08684 0.92339 1.79515 1.79681 1.79714 0.22735 0.22759 0.22762 0.83309 0.85011 0.85385 0.76990 0.82268 0.83644 0.74381 1.22404 0.97442 1.00971 1.08975 0.91780 1.79494 1.79680 1.79726 0.22733 0.22761 0.22765 0.83122 0.85031 0.85524 0.75398 0.81680 0.83355 0.74381 1.22405 0.97439 1.00975 1.08953 0.91655 1.78360 1.80257 1.80288 0.22823 0.22714 0.22720 0.68729 0.92371 0.92668 0.52611 0.92917 0.94308 1.15933 0.83092 0.83051 0.73535 0.93224 1.11227 0.99003 0.06801 0.34656 0.15107 1.15946 0.83063 0.85272 0.75516 0.92527 0.98924 1.08886 -0.09540 0.29102 0.29161 1.17434 0.81422 0.73348 0.62647 0.88845 0.93465 0.80251 0.11990 0.20818 0.08002 1.17425 0.81426 0.72351 0.62084 0.84232 0.93091 0.90193 0.05567 0.23358 0.15993 1.17422 0.81417 0.72431 0.64129 0.89984 0.92568 0.86922 0.12826 0.20482 0.13085 1.17451 0.81415 0.77764 0.32479 0.84804 0.78866 0.87686 -0.07003 0.15979 0.15375 1.17433 0.81430 0.73489 0.62841 0.92278 0.84828 0.85690 0.16019 0.07233 0.14188 1.17420 0.81439 0.72715 0.66909 0.93795 0.86922 0.92178 0.24236 0.12571 0.20776 1.17435 0.81396 0.76288 0.33535 0.86567 0.87382 0.85153 -0.08998 -0.06163 -0.00831 1.17430 0.81388 0.74236 0.67529 0.88805 0.86629 0.86126 0.08300 0.10993 0.17105 1.17432 0.81402 0.74913 0.52498 0.89649 0.88073 0.86225 0.01365 0.23653 0.21826 1.17432 0.81392 0.74675 0.60713 0.90069 0.86001 0.85410 0.01427 0.03569 0.09033 1.17433 0.81403 0.74960 0.49459 0.90128 0.87943 0.85644 -0.02524 0.17739 0.17788 1.17428 0.81396 0.74197 0.62897 0.80998 0.91033 0.90489 -0.03296 0.07201 0.11980 0.51500 0.25270 0.51552 0.26673 0.51529 0.24438 0.51474 0.25050 0.50883 0.23403 0.50750 0.23643 0.50459 0.24862 0.51313 0.28101 0.51615 0.27222 0.50927 0.23216 0.51187 0.26275 0.50884 0.21229 0.50866 0.21645 -5.1332 -1.1301 2.2330 5.7108 -118.1217 -119.1681 -118.6492 3.3127 0.4514 -1.7516 0.5246 -0.5218 -0.0028 3.3127 0.4514 -1.7516 -258.1612 -40.9686 22.0012 -52.1062 -9.9162 21.2117 -63.1276 -14.5336 10.8509 10.6084 -6761.0556 -1170.7368 -1077.9903 -152.1999 432.0219 -164.5598 -97.9444 386.8665 -90.3157 -1301.5777 -1283.7422 -366.4061 -39.5535 129.5823 -59.7220 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 0 278.50079999999986 AuxInfo=1/0/N:11,10,7,8,6,16,14,17,15,13,12,9,3,2,1,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClClClNN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s5;s1s12;s12;s2s14;s13;s3s15s16;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434251 0.000000 5.530703 3.304887 0.000000 4.361443 7.339464 8.310948 0.000000 3.147074 5.202692 6.077623 2.357100 0.000000 5.045969 8.406915 9.244051 1.478729 3.628781 0.000000 4.908293 7.825736 8.570173 2.373553 3.710221 1.552750 0.000000 3.592988 6.533118 7.048918 2.364695 2.579043 2.443559 1.552455 0.000000 3.402569 6.164105 6.970271 1.381175 1.315015 2.383871 2.428043 1.532290 0.000000 4.994799 7.813777 8.927321 1.470312 2.883542 2.592851 3.796613 3.780804 2.505986 0.000000 4.774276 8.643255 9.305113 2.515113 3.603535 3.346503 4.643788 4.531615 3.354386 1.546186 0.000000 2.820130 4.123576 4.684499 3.666816 1.396930 4.778727 4.511841 3.089317 2.401894 4.271391 4.846535 0.000000 1.827341 4.607423 4.090353 4.499878 2.497830 5.435971 5.086182 3.562760 3.234463 5.154572 5.382372 1.428761 0.000000 4.121370 2.772474 4.130068 4.651062 2.439857 5.780904 5.392818 4.054330 3.454246 5.172374 5.950437 1.427686 2.422388 0.000000 4.620160 1.814256 2.824781 5.984182 3.734105 7.049109 6.517517 5.095414 4.718728 6.533766 7.202898 2.473547 2.793542 1.404518 0.000000 2.773858 4.120265 2.778325 5.873965 3.781629 6.775335 6.274801 4.723443 4.568930 6.524264 6.742003 2.488393 1.404916 2.818311 2.435690 0.000000 4.096407 2.814848 1.811190 6.509931 4.266988 7.488717 6.909929 5.385067 5.181106 7.123482 7.554209 2.873612 2.431236 2.446374 1.411697 1.409843 0.000000 6.120052 9.039587 10.145877 2.133206 4.405354 1.105370 2.227965 3.377826 3.242022 2.842405 3.742688 5.626612 6.419373 6.494917 7.812511 7.756501 8.377776 0.000000 4.942017 9.133730 9.651366 2.144679 4.173204 1.110353 2.215490 2.975852 2.991167 2.979613 3.201721 5.276155 5.696204 6.437099 7.651442 7.043341 7.924068 1.792141 0.000000 5.755568 7.731251 8.832207 2.874394 4.109972 2.188334 1.103953 2.192283 2.943451 4.203271 5.303053 4.877320 5.645139 5.502857 6.631999 6.761130 7.198486 2.410638 3.076253 0.000000 5.254370 8.617407 9.086144 3.309538 4.629526 2.216738 1.102043 2.225356 3.360506 4.686014 5.323839 5.308127 5.661691 6.245174 7.265936 6.778516 7.509713 2.804626 2.435490 1.786941 0.000000 3.989971 5.819029 6.461910 3.217867 2.869388 3.381488 2.235346 1.102621 2.189787 4.580194 5.466635 2.983559 3.512668 3.624568 4.522778 4.446705 4.883871 4.175605 4.028519 2.429409 2.823770 0.000000 2.893772 6.899224 6.886770 2.985588 3.007436 2.974135 2.215763 1.106198 2.157882 4.300230 4.703165 3.288732 3.299223 4.437458 5.308955 4.409339 5.306451 4.025677 3.119359 3.079735 2.449809 1.781293 0.000000 5.020367 7.029197 8.354198 2.078492 2.496582 3.444064 4.389583 4.085798 2.616806 1.104047 2.180373 3.808561 4.846441 4.508092 5.865221 6.134646 6.571785 3.713611 3.964150 4.670133 5.377483 4.690701 4.670680 0.000000 6.062143 8.558263 9.899444 2.099959 3.839334 2.765908 4.098832 4.438313 3.336844 1.106773 2.195445 5.233759 6.198175 6.011783 7.403233 7.560452 8.092021 2.563349 3.215818 4.322831 4.958450 5.209203 5.066547 1.793043 0.000000 5.106741 9.496183 10.006939 2.814916 4.333396 3.140303 4.535968 4.684120 3.799580 2.207674 1.105291 5.561347 5.972942 6.752627 7.994788 7.348188 8.263906 3.485518 2.674138 5.284639 5.025070 5.719907 4.747348 3.110650 2.565010 0.000000 3.836955 8.122719 8.476726 2.784396 3.189545 3.744200 4.791137 4.344494 3.173158 2.187746 1.103631 4.236719 4.558139 5.437710 6.580408 5.873976 6.775992 4.387634 3.546505 5.554723 5.436531 5.239697 4.327377 2.514438 3.107672 1.794337 0.000000 5.610416 9.146252 9.919424 3.459545 4.359099 4.322367 5.673255 5.575834 4.304158 2.188119 1.105102 5.568983 6.144476 6.559380 7.796903 7.451204 8.198191 4.548231 4.203027 6.253027 6.380735 6.464680 5.782670 2.522395 2.532058 1.787240 1.789369 0.000000 4.985991 2.891191 4.995165 4.576237 2.643125 5.737954 5.430047 4.304070 3.573776 4.987015 5.977197 2.168377 3.413429 1.092820 2.170556 3.911000 3.436322 6.290151 6.527469 5.358192 6.382217 3.866304 4.914330 4.223400 5.678597 6.824740 5.644687 6.508187 0.000000 2.887914 4.987720 2.897784 6.613517 4.667696 7.416458 6.902891 5.373331 5.348031 7.274230 7.317471 3.473503 2.174145 3.911049 3.428229 1.092772 2.173206 8.449272 7.551482 7.482980 7.275821 5.162163 4.860854 6.968630 8.338171 7.838886 6.372949 8.033703 5.003689 0.000000 0.6160685 0.1667990 0.1519580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 47979 LenC2= 8440 LenP2D= 26442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1953.40030798959 -1953.42878486640 -0.028476876802 -1953.57234879859 -0.143563932194 -1953.00787105827 0.564477740318 -1953.64824690598 -0.640375847706 -1953.70051718861 -0.052270282637 -1953.70369073059 -0.003173541975 -1953.70399092909 -0.000300198497 -1953.70405175053 -0.000060821442 -1953.70405796515 -0.000006214624 -1953.70423369627 -0.000175731117 -1953.70423386342 -0.000000167147 -1953.70423366943 0.000000193982 -1953.70423400635 -0.000000336913 -1953.70423403115 -0.000000024806 -1953.70423403269 -0.000000001538 -1953.70423403280 -0.000000000104 -1953.70423403283 -0.000000000039 -1953.70423403283 0.000000000000 -1953.70423403 19 1.947696957270e+03 -7.694521721482e+03 2.252565392665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01954003e+00 -4.44610312e-01 8.78541969e-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 17 17 17 7 7 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 -0.030647939 0.029380191 0.025559418 0.029365013 -0.028719320 -0.026856000 0.048552026 0.012239869 0.007271477 0.005486070 0.015842643 0.021249944 0.003306346 -0.000206828 -0.003461749 -0.006613940 -0.006651809 -0.010685849 -0.003409983 -0.006836822 0.007854000 0.009038833 -0.000340932 0.005014530 -0.010948349 -0.008153779 -0.011224030 0.005373240 -0.013939681 -0.015112947 0.005177620 0.007149403 0.002179290 -0.017006667 -0.001868452 -0.003503835 0.021148309 -0.018420176 -0.016535913 -0.004562212 -0.000007442 -0.000365550 -0.019123549 0.013120269 0.014332557 0.001069988 0.002579354 0.002407394 -0.028811834 -0.003140556 -0.001036725 -0.000413899 0.002606552 0.002392605 0.001242464 0.001243920 -0.001998587 -0.000256834 0.000756433 -0.000973298 -0.000562118 0.000405771 -0.000802253 0.000392832 0.001213940 -0.001874379 -0.000608745 -0.000186322 -0.003594092 -0.004436693 0.000117871 0.007612910 0.003206557 0.000972647 0.001262661 -0.005322449 -0.000532481 0.005497133 0.002974463 -0.000620776 0.000172188 -0.003326474 0.001506569 -0.004931456 -0.000659460 0.000586825 -0.000061483 0.000377383 -0.000096882 0.000212036 0.048552026 0.011868498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1953.72622517546 -1953.72631489965 -0.000089724185 -1953.72631364076 0.000001258883 -1953.72631541885 -0.000001778090 -1953.72654212907 -0.000226710217 -1953.72654227854 -0.000000149471 -1953.72654203954 0.000000238997 -1953.72654244664 -0.000000407100 -1953.72654248164 -0.000000034997 -1953.72654248271 -0.000000001065 -1953.72654248275 -0.000000000040 -1953.72654248277 -0.000000000026 -1953.72654248276 0.000000000010 -1953.72654248 13 1.946969287108e+03 -7.635899213654e+03 2.223670955577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709967 -100.707311 -100.706456 -14.036378 -13.987525 -9.988292 -9.976917 -9.974609 -9.971467 -9.964029 -9.950741 -9.938434 -9.933221 -9.922830 -9.921046 -9.919142 -9.892870 -9.188886 -9.186217 -9.185390 -7.014599 -7.012377 -7.011498 -7.001008 -7.000569 -6.998067 -6.997649 -6.997344 -6.996781 -0.909041 -0.851326 -0.824454 -0.792719 -0.776042 -0.746333 -0.743149 -0.693889 -0.675267 -0.667594 -0.642059 -0.587241 -0.575485 -0.563355 -0.548463 -0.497648 -0.477515 -0.462181 -0.455437 -0.444010 -0.425913 -0.410970 -0.397636 -0.394875 -0.393070 -0.387262 -0.378182 -0.368887 -0.361447 -0.359073 -0.346629 -0.335551 -0.332647 -0.328144 -0.322649 -0.309404 -0.299090 -0.284487 -0.280597 -0.278748 -0.273942 -0.261909 -0.248742 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74383 1.22402 0.97474 1.00990 1.08792 0.92893 1.79558 1.79516 1.79675 0.22779 0.22816 0.22806 0.83260 0.82356 0.84390 0.82367 0.83068 0.86283 0.74384 1.22401 0.97476 1.01002 1.09173 0.92237 1.79562 1.79544 1.79632 0.22770 0.22808 0.22806 0.83442 0.82831 0.83908 0.80968 0.82607 0.84551 0.74384 1.22401 0.97474 1.01004 1.09181 0.92115 1.78193 1.80261 1.80283 0.22889 0.22744 0.22748 0.65894 0.92060 0.92277 0.56375 0.95151 0.95990 1.15918 0.83107 0.82084 0.70365 0.95147 1.13964 0.99035 0.06384 0.36792 0.12948 1.15943 0.83067 0.85016 0.74635 0.92640 1.00384 1.08049 -0.09606 0.30448 0.29186 1.17434 0.81425 0.73400 0.62526 0.89451 0.91393 0.81897 0.11490 0.18632 0.08683 1.17428 0.81425 0.72413 0.63566 0.83517 0.90881 0.91860 0.06151 0.17402 0.21029 1.17424 0.81419 0.72456 0.64397 0.90431 0.91262 0.86890 0.14474 0.18728 0.12613 1.17449 0.81421 0.77629 0.30854 0.84999 0.79324 0.87774 -0.09472 0.17065 0.15313 1.17431 0.81430 0.73478 0.62737 0.93457 0.87547 0.82739 0.15536 0.08525 0.12359 1.17425 0.81440 0.72664 0.67900 0.92579 0.86149 0.92055 0.22845 0.12361 0.21629 1.17437 0.81400 0.76308 0.35230 0.87035 0.86499 0.84512 -0.07781 -0.03804 -0.00903 1.17446 0.81387 0.73960 0.72230 0.86894 0.83510 0.83623 0.07155 0.09834 0.15738 1.17434 0.81403 0.75015 0.53830 0.88929 0.87333 0.86343 -0.00365 0.24280 0.22483 1.17445 0.81395 0.74257 0.65485 0.88281 0.83290 0.83149 -0.00188 0.04045 0.08113 1.17435 0.81405 0.75190 0.50624 0.89497 0.87469 0.85654 -0.02541 0.17808 0.18062 1.17440 0.81400 0.73660 0.67984 0.76813 0.89713 0.89326 -0.02206 0.06624 0.10212 0.51547 0.25725 0.51404 0.26190 0.51414 0.24950 0.51333 0.25557 0.51039 0.23330 0.50673 0.23866 0.50888 0.23614 0.51488 0.27989 0.51138 0.27791 0.50829 0.24243 0.50892 0.26995 0.50806 0.21342 0.50690 0.21452 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 Cl Cl Cl N N 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 -0.058085 -0.021008 -0.014248 -0.157458 -0.097622 -0.363315 -0.456727 -0.500928 0.176444 -0.352387 -0.670455 0.440669 -0.317772 -0.366847 -0.052729 -0.206029 -0.109656 0.227280 0.224063 0.236357 0.231095 0.256313 0.254611 0.254972 0.205231 0.210711 0.249282 0.221135 0.278523 0.278579 0.00000 -2.43994930e+00 -6.28254736e-01 8.18381431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2017 -1.5969 2.0801 6.7334 -119.0255 -120.2661 -118.9543 5.3086 1.5746 -1.7537 0.3898 -0.8508 0.4610 5.3086 1.5746 -1.7537 -290.2105 -42.3124 17.0778 -58.6819 -11.7618 22.0490 -70.6362 -15.1807 7.3395 8.7328 -7019.0216 -1239.9144 -1145.4014 -62.8593 445.9688 -102.2032 -113.2634 386.3022 -116.0443 -1348.8535 -1331.7239 -389.4936 -43.6713 132.8041 -36.5201 0 -1953.7265425 3.227E-9 4.263E-5 0.2898029,-0.6325466,0.3427437,3.9468121,1.1706434,-1.3038347 C01 [X(C12H13Cl3N2)] -2.4399493 -0.6282547 0.8183814 @ -0.000000522 0.000076452 0.000018529 -0.000013544 0.000025170 0.000022596 -0.000040754 -0.000007488 -0.000000917 0.000021383 0.000063098 0.000016548 0.000106990 -0.000199567 -0.000089423 0.000000422 -0.000004221 0.000002770 0.000006290 -0.000029494 -0.000025275 -0.000024068 -0.000019392 -0.000014643 -0.000017753 0.000087684 0.000101224 -0.000011320 0.000000169 -0.000013149 -0.000005904 -0.000022439 0.000006178 -0.000122091 0.000160268 0.000059584 0.000054369 -0.000098110 -0.000022225 0.000049328 0.000019622 -0.000029037 -0.000001516 -0.000033017 -0.000028987 -0.000012065 -0.000007636 0.000000470 0.000051560 0.000021840 0.000011919 -0.000009654 -0.000013760 -0.000002874 -0.000005181 -0.000008752 -0.000016644 -0.000009597 -0.000002786 0.000011958 -0.000003870 0.000012118 0.000003379 0.000001955 -0.000002315 -0.000010506 -0.000001575 -0.000021561 -0.000003668 -0.000000650 -0.000002609 0.000009141 -0.000003083 -0.000006533 -0.000008946 0.000000072 0.000001814 0.000000185 -0.000002136 0.000007108 0.000001149 0.000001501 -0.000003099 -0.000007645 -0.000008448 0.000002647 0.000002424 -0.000000141 0.000004789 0.000005888 278.50079999999986 AuxInfo=1/0/N:11,10,7,8,6,16,14,17,15,13,12,9,3,2,1,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClClClNN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s5;s1s12;s12;s2s14;s13;s3s15s16;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000213802 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.50079999999986 0 1 AuxInfo=1/0/N:11,10,7,8,6,16,14,17,15,13,12,9,3,2,1,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClClClNN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s5;s1s12;s12;s2s14;s13;s3s15s16;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27042.inp" -scrdir="/scratch/" chk=000213802-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213802 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 35 35 35 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 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 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| 0.000240 0.000062 0.041264 0.015149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.338819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.5324222519 220 496 220 75 75 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 30 30 30 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 0 278.50079999999986 AuxInfo=1/0/N:11,10,7,8,6,16,14,17,15,13,12,9,3,2,1,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClClClNN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s5;s1s12;s12;s2s14;s13;s3s15s16;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434251 0.000000 5.530703 3.304887 0.000000 4.361443 7.339465 8.310948 0.000000 3.147074 5.202692 6.077623 2.357100 0.000000 5.045969 8.406914 9.244050 1.478729 3.628781 0.000000 4.908292 7.825736 8.570173 2.373553 3.710221 1.552750 0.000000 3.592989 6.533119 7.048918 2.364695 2.579043 2.443558 1.552455 0.000000 3.402568 6.164105 6.970270 1.381176 1.315015 2.383871 2.428043 1.532290 0.000000 4.994799 7.813777 8.927320 1.470311 2.883541 2.592851 3.796613 3.780804 2.505986 0.000000 4.774276 8.643255 9.305112 2.515113 3.603535 3.346503 4.643789 4.531616 3.354387 1.546186 0.000000 2.820130 4.123576 4.684499 3.666816 1.396930 4.778727 4.511841 3.089317 2.401893 4.271390 4.846535 0.000000 1.827341 4.607424 4.090353 4.499878 2.497830 5.435970 5.086181 3.562761 3.234462 5.154572 5.382372 1.428760 0.000000 4.121370 2.772474 4.130068 4.651062 2.439857 5.780904 5.392818 4.054330 3.454246 5.172374 5.950437 1.427686 2.422388 0.000000 4.620160 1.814257 2.824780 5.984183 3.734105 7.049108 6.517517 5.095415 4.718728 6.533766 7.202899 2.473548 2.793542 1.404518 0.000000 2.773858 4.120265 2.778325 5.873965 3.781629 6.775334 6.274800 4.723443 4.568929 6.524264 6.742003 2.488393 1.404916 2.818310 2.435690 0.000000 4.096408 2.814848 1.811189 6.509932 4.266989 7.488717 6.909929 5.385068 5.181105 7.123482 7.554210 2.873612 2.431237 2.446374 1.411697 1.409844 0.000000 6.120053 9.039587 10.145877 2.133206 4.405353 1.105371 2.227965 3.377825 3.242023 2.842406 3.742689 5.626612 6.419373 6.494917 7.812511 7.756501 8.377777 0.000000 4.942017 9.133729 9.651366 2.144678 4.173203 1.110353 2.215489 2.975851 2.991167 2.979613 3.201721 5.276155 5.696204 6.437098 7.651441 7.043341 7.924068 1.792141 0.000000 5.755568 7.731251 8.832206 2.874394 4.109971 2.188333 1.103953 2.192282 2.943451 4.203270 5.303053 4.877321 5.645138 5.502857 6.631999 6.761129 7.198486 2.410638 3.076253 0.000000 5.254370 8.617407 9.086144 3.309537 4.629525 2.216737 1.102042 2.225355 3.360505 4.686013 5.323839 5.308126 5.661690 6.245174 7.265936 6.778515 7.509713 2.804626 2.435490 1.786940 0.000000 3.989972 5.819028 6.461909 3.217867 2.869388 3.381488 2.235347 1.102622 2.189787 4.580193 5.466635 2.983559 3.512668 3.624568 4.522778 4.446704 4.883871 4.175605 4.028519 2.429409 2.823770 0.000000 2.893772 6.899224 6.886770 2.985589 3.007436 2.974135 2.215763 1.106198 2.157882 4.300230 4.703166 3.288732 3.299222 4.437458 5.308955 4.409338 5.306452 4.025677 3.119359 3.079735 2.449809 1.781294 0.000000 5.020368 7.029197 8.354198 2.078493 2.496582 3.444065 4.389583 4.085798 2.616807 1.104047 2.180373 3.808561 4.846442 4.508093 5.865221 6.134646 6.571785 3.713611 3.964150 4.670133 5.377483 4.690701 4.670681 0.000000 6.062143 8.558263 9.899443 2.099958 3.839333 2.765908 4.098832 4.438313 3.336845 1.106773 2.195445 5.233759 6.198175 6.011783 7.403233 7.560452 8.092021 2.563349 3.215817 4.322831 4.958450 5.209203 5.066547 1.793043 0.000000 5.106741 9.496183 10.006939 2.814916 4.333395 3.140304 4.535968 4.684120 3.799580 2.207674 1.105291 5.561347 5.972942 6.752627 7.994788 7.348188 8.263907 3.485518 2.674138 5.284639 5.025070 5.719907 4.747348 3.110650 2.565010 0.000000 3.836954 8.122719 8.476726 2.784396 3.189545 3.744201 4.791137 4.344494 3.173159 2.187746 1.103631 4.236718 4.558138 5.437710 6.580408 5.873975 6.775992 4.387634 3.546505 5.554723 5.436530 5.239697 4.327377 2.514439 3.107672 1.794338 0.000000 5.610416 9.146252 9.919423 3.459545 4.359099 4.322368 5.673256 5.575834 4.304158 2.188120 1.105101 5.568983 6.144476 6.559379 7.796903 7.451203 8.198191 4.548232 4.203027 6.253027 6.380735 6.464680 5.782670 2.522395 2.532058 1.787241 1.789368 0.000000 4.985992 2.891191 4.995165 4.576237 2.643125 5.737954 5.430046 4.304070 3.573776 4.987015 5.977197 2.168377 3.413429 1.092821 2.170556 3.911000 3.436322 6.290151 6.527469 5.358192 6.382217 3.866304 4.914329 4.223400 5.678597 6.824740 5.644687 6.508187 0.000000 2.887915 4.987721 2.897784 6.613517 4.667696 7.416457 6.902891 5.373331 5.348030 7.274230 7.317471 3.473503 2.174145 3.911049 3.428229 1.092772 2.173207 8.449272 7.551482 7.482980 7.275821 5.162162 4.860854 6.968631 8.338172 7.838887 6.372950 8.033703 5.003689 0.000000 C12H13Cl3N2 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 0 278.50079999999986 AuxInfo=1/0/N:11,10,7,8,6,16,14,17,15,13,12,9,3,2,1,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClClClNN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s5;s1s12;s12;s2s14;s13;s3s15s16;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6160684 0.1667990 0.1519580 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= 9870 NPrTT= 47979 LenC2= 8440 LenP2D= 26442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1953.44166255469 -1953.44871825982 -0.007055705129 -1953.58005506685 -0.131336807037 -1953.15740798224 0.422647084610 -1953.69145027152 -0.534042289274 -1953.72218743028 -0.030737158763 -1953.72608573369 -0.003898303413 -1953.72635579196 -0.000270058265 -1953.72639545081 -0.000039658853 -1953.72640280837 -0.000007357558 -1953.72652524142 -0.000122433052 -1953.72652543966 -0.000000198234 -1953.72652527746 0.000000162197 -1953.72652573137 -0.000000453908 -1953.72652576774 -0.000000036369 -1953.72652576998 -0.000000002248 -1953.72652577016 -0.000000000176 -1953.72652577027 -0.000000000108 -1953.72652577024 0.000000000029 -1953.72652577 19 1.946969296582e+03 -7.635899160851e+03 2.223670916246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906071. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.17D-14 1.08D-09 XBig12= 5.43D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.17D-14 1.08D-09 XBig12= 8.90D+01 1.33D+00. 90 vectors produced by pass 2 Test12= 1.17D-14 1.08D-09 XBig12= 7.74D-01 1.79D-01. 90 vectors produced by pass 3 Test12= 1.17D-14 1.08D-09 XBig12= 1.94D-03 5.15D-03. 65 vectors produced by pass 4 Test12= 1.17D-14 1.08D-09 XBig12= 4.34D-07 5.11D-05. 9 vectors produced by pass 5 Test12= 1.17D-14 1.08D-09 XBig12= 2.77D-11 4.26D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.08D-09 XBig12= 4.19D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.737 -4.986 156.599 3.385 4.677 111.142 471.250 -14.562 300.809 9.095 18.210 168.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1987.900S 2017-11-26T02:58:12.000+01:00 -100.70995 -100.70732 -100.70646 -14.03638 -13.98753 -9.98830 -9.97691 -9.97461 -9.97146 -9.96403 -9.95074 -9.93844 -9.93322 -9.92283 -9.92105 -9.91914 -9.89288 -9.18887 -9.18622 -9.18539 -7.01458 -7.01238 -7.01150 -7.00099 -7.00055 -6.99807 -6.99765 -6.99735 -6.99679 -0.90904 -0.85133 -0.82446 -0.79272 -0.77604 -0.74633 -0.74315 -0.69389 -0.67527 -0.66759 -0.64206 -0.58724 -0.57549 -0.56336 -0.54846 -0.49765 -0.47752 -0.46219 -0.45544 -0.44401 -0.42592 -0.41097 -0.39764 -0.39487 -0.39307 -0.38726 -0.37818 -0.36889 -0.36145 -0.35907 -0.34663 -0.33555 -0.33265 -0.32815 -0.32265 -0.30941 -0.29909 -0.28448 -0.28059 -0.27875 -0.27392 -0.26191 -0.24874 -0.22322 -0.20197 -0.18445 -0.05647 -0.04761 -0.04733 -0.01986 -0.01572 0.02296 0.06427 0.06781 0.07528 0.08527 0.09493 0.11182 0.11914 0.12165 0.12912 0.13601 0.14116 0.14756 0.14961 0.15464 0.17142 0.17291 0.18611 0.18858 0.19097 0.20005 0.20529 0.21158 0.22525 0.23727 0.23831 0.25183 0.25354 0.26487 0.27666 0.28265 0.28950 0.30167 0.30649 0.31616 0.32817 0.33324 0.33803 0.34554 0.35027 0.35183 0.36083 0.37194 0.37889 0.38209 0.38486 0.39147 0.39880 0.40266 0.41435 0.41564 0.42697 0.43440 0.46261 0.47063 0.49831 0.50818 0.51448 0.52002 0.53352 0.53597 0.55280 0.56362 0.58567 0.59431 0.59940 0.63346 0.64365 0.65242 0.67885 0.68841 0.69516 0.70815 0.72229 0.73882 0.74792 0.75520 0.78708 0.81821 0.84962 0.85911 0.87828 0.88696 0.90543 0.91772 0.92682 0.93924 0.96496 0.96859 0.97924 1.00625 1.02662 1.03231 1.06052 1.06707 1.08102 1.08952 1.09791 1.11066 1.13469 1.15800 1.16441 1.18841 1.20481 1.25691 1.29625 1.34252 1.37717 1.39361 1.47110 1.53449 5.85432 5.85783 5.88701 5.89268 5.89478 5.90807 5.91946 5.93521 5.95915 8.73187 8.86078 8.90674 22.25857 22.43428 22.50170 22.51393 22.53856 22.57320 22.59644 22.62626 22.63976 22.65259 22.66855 22.76592 31.51201 31.59347 217.62477 217.76820 217.82247 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 Cl Cl Cl N N 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 -0.058190 -0.021074 -0.014235 -0.157166 -0.097584 -0.363503 -0.456708 -0.500987 0.176318 -0.352419 -0.670482 0.440367 -0.317617 -0.366764 -0.052495 -0.206111 -0.109762 0.227307 0.224108 0.236367 0.231112 0.256349 0.254649 0.254981 0.205226 0.210726 0.249297 0.221150 0.278534 0.278606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl N N C C C C C C C C C C C C -0.058190 -0.021074 -0.014235 -0.157166 -0.097584 0.087912 0.010770 0.010011 0.176318 0.107789 0.010690 0.440367 -0.317617 -0.088229 -0.052495 0.072495 -0.109762 0.00000 -2.54263920e+00 -1.65224365e-01 7.25249345e-01 2.79736690e+02 -4.98586373e+00 1.56599130e+02 3.38539161e+00 4.67729120e+00 1.11142027e+02 -6.3023 -4.0958 -0.0031 -0.0022 -0.0010 8.1605 31.5162 37.5573 47.8754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1020 37.4765 47.8356 54.0189 87.6292 122.9317 132.6726 147.0341 168.1953 177.0038 186.3165 203.2525 216.8824 248.5883 281.6809 308.0727 338.8804 371.4977 381.7844 435.8821 461.2822 498.3577 526.1736 568.8393 579.4895 596.4786 623.8186 655.8807 675.4539 706.4365 741.2039 783.8037 845.5582 854.0119 867.1033 874.6435 905.4633 930.1335 942.3751 1001.6413 1025.6606 1047.3820 1074.1802 1083.0412 1110.4732 1125.4182 1162.8512 1188.7032 1212.7329 1220.0753 1226.9337 1248.6449 1282.8778 1286.9605 1306.1515 1314.6538 1324.9746 1355.8813 1364.9988 1389.3875 1420.6988 1449.2350 1456.4620 1471.7268 1473.5283 1478.2889 1483.7316 1504.8008 1526.3510 1582.8321 1665.7205 2954.3479 2986.8671 2997.6988 3009.7939 3020.6366 3036.7951 3062.7504 3077.8310 3084.8592 3098.1074 3098.5188 3176.2510 3178.4530 5.1451 5.0315 6.9073 3.3681 6.8903 2.7769 2.7007 6.6636 3.9220 18.8594 1.9552 2.7730 4.0439 1.7975 11.0141 18.7331 10.4844 3.6164 3.6395 3.1224 6.3960 4.9078 3.8495 5.9280 6.2773 3.3382 4.9652 6.0075 3.4119 4.1679 4.3501 1.1943 1.4836 2.0036 1.4809 2.3018 2.0736 2.4890 2.5110 2.5349 3.2458 2.8381 1.7593 1.9741 2.0047 1.7139 1.3383 2.1918 1.5652 1.4693 1.2287 2.8696 2.2565 1.4707 1.6353 1.9366 1.7367 1.2803 7.5497 1.2119 2.8353 1.4049 1.0779 1.4532 1.0864 1.2175 1.0598 1.2683 9.5665 8.4552 10.1213 1.0658 1.0356 1.0623 1.0628 1.0723 1.0881 1.1005 1.0992 1.0994 1.1045 1.1020 1.0920 1.0931 0.0029 0.0042 0.0093 0.0058 0.0312 0.0247 0.0280 0.0849 0.0654 0.3481 0.0400 0.0675 0.1121 0.0654 0.5149 1.0475 0.7094 0.2941 0.3126 0.3495 0.8018 0.7182 0.6279 1.1302 1.2420 0.6998 1.1384 1.5226 0.9172 1.2255 1.4081 0.4323 0.6249 0.8610 0.6560 1.0375 1.0016 1.2687 1.3139 1.4984 2.0118 1.8344 1.1960 1.3643 1.4565 1.2790 1.0662 1.8247 1.3563 1.2886 1.0898 2.6360 2.1880 1.4351 1.6437 1.9720 1.7963 1.3868 8.2879 1.3784 3.3717 1.7385 1.3472 1.8545 1.3898 1.5676 1.3746 1.6921 13.1314 12.4809 16.5459 5.4810 5.4433 5.6244 5.6724 5.7647 5.9122 6.0820 6.1350 6.1642 6.2463 6.2337 6.4906 6.5065 0.5300 0.2540 0.8694 1.0366 0.5165 1.6641 0.4754 0.5983 1.2778 0.1525 4.5720 0.4260 0.7140 0.4646 1.5836 0.8912 0.2560 0.7303 8.8024 12.4694 6.9708 4.3604 7.1376 24.5280 19.0094 17.5269 3.0009 26.5234 1.7497 19.1469 1.1180 21.1273 0.2587 8.6543 39.1745 15.3690 8.6233 11.2267 8.4535 20.0283 55.5442 21.2240 5.0084 29.8561 46.2561 18.6235 1.7557 37.2989 6.6908 11.6927 2.8679 20.3160 217.4615 12.1121 11.0355 32.3790 25.4070 4.7660 28.6939 19.2918 241.2509 4.1691 15.7978 5.6514 12.4499 8.4202 7.9573 7.7496 15.8499 78.9628 1149.6136 81.5887 31.8413 52.3267 8.7024 14.4061 59.6430 2.5597 8.6112 36.1986 32.5170 36.8729 0.5961 0.2895 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