Gaussian 09 GINC-KIMIK2027 CBGUSER 000248422 EM64L-G09RevD.01 27-Jan-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 264.0251609999999 0 1 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:11.1,13.4/rA:28ClClSP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;;s7;s7;s3s8;s5s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27406.inp" -scrdir="/scratch/" chk=000248422.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 000248422 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 35 35 32 31 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 3 3 0 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 13 14 4 11 5 6 7 12 9 10 11 12 15 16 13 17 18 14 19 20 21 22 23 24 25 26 27 28 1.7919 1.7891 2.0867 1.8376 1.6566 1.4766 1.7598 1.445 1.492 1.4899 1.5166 1.5295 1.112 1.1148 1.5335 1.1158 1.1162 1.5344 1.1188 1.1176 1.1068 1.1093 1.112 1.1069 1.1049 1.1054 1.1124 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 4 4 4 9 11 11 11 12 12 15 7 7 7 13 13 17 7 7 7 14 14 19 3 3 3 8 8 21 5 5 5 8 8 23 1 1 1 9 9 25 2 2 2 10 10 27 3 4 4 4 4 4 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 6 7 6 7 7 12 9 10 10 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 101.831 105.7293 114.0021 104.2016 112.1865 102.9136 116.6025 117.5824 116.0618 112.8958 114.1527 112.9386 109.7302 110.6587 108.9378 109.5209 104.7184 106.8237 113.5336 112.211 109.5365 109.8622 104.8719 115.0423 108.7482 107.9818 109.7616 109.5638 105.2796 110.1945 110.0638 105.4819 112.4353 111.4477 106.9459 112.2837 100.6822 110.2623 111.1918 112.8074 108.9324 108.0881 107.8741 108.0017 112.1012 112.1713 108.4382 107.6182 107.7604 107.9189 113.314 112.7449 107.2585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 3 6 7 3 3 5 5 6 6 4 4 4 4 4 4 10 10 10 4 4 4 9 9 9 12 12 12 15 15 15 16 16 16 11 11 11 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 11 11 11 5 5 5 7 7 7 7 7 7 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 6 7 8 21 22 12 12 12 9 10 9 10 9 10 8 23 24 13 17 18 13 17 18 14 19 20 14 19 20 3 21 22 3 21 22 3 21 22 5 23 24 5 23 24 5 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 -39.3351 -163.0357 68.7705 49.7671 -74.7916 170.1749 49.6588 174.4958 -59.3715 54.7865 -170.7074 164.9633 -60.5306 -71.7986 62.7075 -65.3395 176.3106 61.3757 -125.1999 -4.3536 114.3451 100.8561 -138.2976 -19.5988 -66.3901 57.1608 170.9111 69.0121 -167.437 -53.6867 -68.246 54.9387 175.0052 170.0069 -66.8083 53.2581 54.9392 178.124 -61.8096 73.9028 -174.1512 -51.4311 -163.9047 -51.9587 70.7615 -49.9112 62.0348 -175.2451 -176.2968 64.9443 -57.3387 60.3421 -58.4167 179.3002 -54.3502 -173.1091 64.6079 -173.7942 67.1695 -54.9017 63.1942 -55.842 -177.9133 -51.947 -170.9832 66.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 8256 NPrTT= 38558 LenC2= 7327 LenP2D= 22432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.00D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00316 0.00326 0.00518 0.00550 0.00741 0.01023 0.01118 0.02090 0.03537 0.04078 0.04206 0.04969 0.05103 0.05248 0.05363 0.05404 0.05431 0.05588 0.05773 0.05822 0.05900 0.06532 0.08318 0.08562 0.08873 0.09056 0.09331 0.09365 0.11814 0.11864 0.12544 0.12743 0.12967 0.13062 0.14101 0.14323 0.15066 0.16002 0.16026 0.16096 0.16269 0.17714 0.19098 0.20759 0.21065 0.21716 0.22221 0.22359 0.22560 0.23054 0.24221 0.26867 0.27414 0.28907 0.29172 0.29333 0.29896 0.31338 0.31767 0.31849 0.32018 0.32182 0.32285 0.32399 0.32424 0.32605 0.32854 0.32982 0.33057 0.33121 0.33166 0.33347 0.33462 0.34394 0.38939 0.39453 0.66187 RFO step: Lambda=-7.42634745D-08. 1 2 3 0.00277903 0.00000313 0.00000000 0.00000178 0.00000014 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.56801 3.57135 4.33613 3.62119 3.28870 3.00303 3.33926 2.81211 2.80836 2.81768 2.90448 2.90568 2.09656 2.08805 2.90134 2.08612 2.09059 2.91282 2.08533 2.08790 2.08468 2.08444 2.08208 2.09671 2.07699 2.07926 2.07785 2.07860 1.70687 1.84368 1.99606 1.82649 1.93468 1.76997 2.06758 2.08617 2.08910 2.03987 2.03732 1.99076 1.88157 1.92645 1.87257 1.91427 1.87359 1.91038 1.92565 1.93069 1.90792 1.91757 1.87124 1.96316 1.90958 1.88655 1.90627 1.91735 1.87901 1.98905 1.88566 1.79263 1.94272 1.94481 1.90159 1.97341 1.79674 1.90991 1.93926 1.92993 1.90988 1.90654 1.84934 1.84601 1.95279 1.96539 1.93666 1.89039 1.85663 1.84575 1.96305 1.97123 1.92880 -0.60321 -2.73552 1.25714 0.84341 -1.32542 2.94952 0.79113 2.96238 -1.11007 0.83869 -2.81947 2.75317 -0.90500 -1.40952 1.21550 -1.09583 3.09343 1.06370 -2.11346 -0.01327 2.05435 1.54397 -2.63902 -0.57140 -1.25787 0.86398 2.90544 1.38265 -2.77868 -0.73723 -1.24008 0.89777 3.02436 2.96561 -1.17972 0.94687 0.92425 3.06210 -1.09449 1.28659 -2.98635 -0.86189 -2.91401 -0.90376 1.22069 -0.88427 1.12597 -3.03275 -3.03313 1.20800 -0.98760 1.13907 -0.90299 -3.09859 -0.90984 -2.95190 1.13569 -3.05990 1.17639 -1.02162 1.09955 -0.94734 3.13783 -0.95768 -3.00457 1.08060 0.00004 0.00004 -0.00007 0.00004 0.00003 0.00013 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00009 0.00009 0.00018 0.00024 0.00004 0.00035 0.00001 -0.00006 -0.00002 0.00001 -0.00006 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00054 -0.00004 0.00011 0.00019 -0.00014 0.00000 -0.00013 -0.00037 0.00033 -0.00025 0.00020 0.00002 -0.00021 0.00010 0.00010 0.00000 -0.00001 -0.00012 -0.00001 0.00013 -0.00005 0.00003 0.00001 -0.00001 -0.00006 0.00012 0.00010 -0.00011 -0.00005 0.00017 -0.00007 -0.00022 0.00009 -0.00009 0.00009 -0.00020 -0.00007 0.00017 -0.00007 0.00016 0.00000 0.00011 -0.00004 -0.00001 -0.00005 -0.00003 0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00011 0.00009 0.00107 0.00121 0.00114 -0.00165 -0.00184 -0.00181 0.00011 0.00014 -0.00009 -0.00207 -0.00144 -0.00205 -0.00142 -0.00230 -0.00167 -0.00141 -0.00117 -0.00121 0.00077 0.00063 0.00073 0.00027 0.00013 0.00023 -0.00070 -0.00061 -0.00063 -0.00005 0.00004 0.00002 0.00100 0.00111 0.00123 0.00101 0.00112 0.00123 0.00109 0.00120 0.00131 0.00109 0.00082 0.00088 0.00090 0.00064 0.00070 0.00094 0.00068 0.00074 0.00008 0.00010 0.00012 0.00020 0.00021 0.00023 0.00019 0.00020 0.00022 0.00029 0.00027 0.00018 0.00029 0.00027 0.00018 0.00035 0.00033 0.00025 0.00002 0.00005 -0.00022 0.00012 0.00008 0.00000 -0.00005 0.00003 -0.00008 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00022 -0.00004 0.00003 0.00011 -0.00008 0.00008 -0.00008 -0.00017 0.00016 -0.00007 -0.00011 0.00012 0.00005 -0.00001 0.00004 -0.00013 -0.00007 -0.00005 -0.00001 -0.00013 0.00009 0.00007 0.00004 -0.00001 -0.00003 -0.00008 0.00009 0.00003 -0.00001 0.00000 -0.00007 -0.00006 0.00002 0.00009 0.00000 -0.00005 0.00016 -0.00014 0.00010 -0.00006 0.00000 -0.00005 -0.00003 -0.00004 0.00005 0.00007 -0.00001 -0.00007 -0.00002 -0.00001 0.00004 0.00005 -0.00001 0.00010 0.00022 0.00021 -0.00046 -0.00044 -0.00039 0.00026 0.00021 0.00012 -0.00067 -0.00073 -0.00066 -0.00072 -0.00075 -0.00081 -0.00044 -0.00063 -0.00065 -0.00007 0.00000 -0.00004 -0.00002 0.00005 0.00001 -0.00027 -0.00018 -0.00025 -0.00025 -0.00016 -0.00023 0.00046 0.00039 0.00048 0.00031 0.00023 0.00032 0.00036 0.00029 0.00038 0.00018 0.00041 0.00043 0.00034 0.00057 0.00060 0.00021 0.00044 0.00047 -0.00019 -0.00015 -0.00023 -0.00020 -0.00016 -0.00024 -0.00033 -0.00030 -0.00038 -0.00001 0.00004 -0.00003 -0.00003 0.00002 -0.00005 -0.00009 -0.00005 -0.00011 0.00011 0.00013 -0.00004 0.00036 0.00012 0.00035 -0.00004 -0.00003 -0.00010 -0.00004 -0.00009 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00005 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00075 -0.00008 0.00014 0.00030 -0.00022 0.00008 -0.00020 -0.00054 0.00049 -0.00032 0.00009 0.00014 -0.00016 0.00008 0.00013 -0.00014 -0.00008 -0.00017 -0.00002 0.00000 0.00004 0.00010 0.00005 -0.00001 -0.00009 0.00004 0.00019 -0.00008 -0.00005 0.00017 -0.00014 -0.00028 0.00011 0.00001 0.00009 -0.00025 0.00009 0.00004 0.00002 0.00010 0.00000 0.00006 -0.00008 -0.00005 0.00000 0.00003 0.00002 -0.00006 -0.00004 -0.00005 0.00010 -0.00005 0.00008 0.00117 0.00143 0.00134 -0.00212 -0.00227 -0.00220 0.00037 0.00035 0.00004 -0.00274 -0.00217 -0.00271 -0.00214 -0.00304 -0.00248 -0.00185 -0.00180 -0.00186 0.00070 0.00063 0.00069 0.00025 0.00019 0.00024 -0.00097 -0.00079 -0.00088 -0.00030 -0.00012 -0.00021 0.00147 0.00150 0.00170 0.00132 0.00135 0.00156 0.00146 0.00149 0.00169 0.00126 0.00123 0.00132 0.00124 0.00121 0.00130 0.00115 0.00112 0.00121 -0.00010 -0.00005 -0.00011 0.00000 0.00005 -0.00001 -0.00015 -0.00009 -0.00015 0.00028 0.00031 0.00015 0.00026 0.00029 0.00014 0.00026 0.00029 0.00014 3.56812 3.57149 4.33609 3.62155 3.28882 3.00338 3.33922 2.81208 2.80827 2.81764 2.90439 2.90569 2.09658 2.08804 2.90133 2.08611 2.09060 2.91278 2.08538 2.08793 2.08463 2.08445 2.08210 2.09670 2.07699 2.07924 2.07783 2.07860 1.70762 1.84360 1.99620 1.82679 1.93445 1.77005 2.06738 2.08563 2.08959 2.03955 2.03741 1.99090 1.88141 1.92653 1.87270 1.91414 1.87351 1.91022 1.92563 1.93070 1.90796 1.91767 1.87129 1.96315 1.90949 1.88658 1.90647 1.91727 1.87895 1.98923 1.88552 1.79236 1.94283 1.94481 1.90168 1.97316 1.79683 1.90995 1.93929 1.93003 1.90989 1.90660 1.84926 1.84595 1.95280 1.96543 1.93668 1.89033 1.85659 1.84571 1.96315 1.97118 1.92887 -0.60204 -2.73410 1.25848 0.84129 -1.32770 2.94732 0.79150 2.96273 -1.11003 0.83595 -2.82164 2.75046 -0.90714 -1.41257 1.21302 -1.09767 3.09163 1.06183 -2.11276 -0.01263 2.05504 1.54422 -2.63883 -0.57116 -1.25884 0.86319 2.90455 1.38235 -2.77880 -0.73744 -1.23861 0.89927 3.02606 2.96693 -1.17837 0.94843 0.92570 3.06359 -1.09280 1.28785 -2.98512 -0.86058 -2.91277 -0.90255 1.22199 -0.88312 1.12710 -3.03154 -3.03323 1.20795 -0.98771 1.13907 -0.90294 -3.09859 -0.90998 -2.95199 1.13554 -3.05962 1.17670 -1.02146 1.09982 -0.94705 3.13797 -0.95742 -3.00429 1.08073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000016 0.009384 0.002779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.431509e-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 1 2 3 3 4 4 4 5 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 13 14 4 11 5 6 7 12 9 10 11 12 15 16 13 17 18 14 19 20 21 22 23 24 25 26 27 28 1.8881 1.8899 2.2946 1.9163 1.7403 1.5891 1.7671 1.4881 1.4861 1.4911 1.537 1.5376 1.1095 1.1049 1.5353 1.1039 1.1063 1.5414 1.1035 1.1049 1.1032 1.103 1.1018 1.1095 1.0991 1.1003 1.0995 1.0999 -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 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 4 3 3 3 5 5 6 4 4 4 9 11 11 11 12 12 15 7 7 7 13 13 17 7 7 7 14 14 19 3 3 3 8 8 21 5 5 5 8 8 23 1 1 1 9 9 25 2 2 2 10 10 27 3 4 4 4 4 4 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 6 7 6 7 7 12 9 10 10 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 97.7965 105.6352 114.3659 104.6501 110.8488 101.4116 118.4637 119.5287 119.6967 116.8757 116.7297 114.0622 107.8057 110.3773 107.2904 109.6797 107.3485 109.457 110.3315 110.6205 109.3155 109.8687 107.214 112.481 109.4109 108.0912 109.2215 109.8563 107.6591 113.9644 108.0404 102.7104 111.3095 111.4293 108.953 113.0678 102.9455 109.43 111.1117 110.5769 109.4283 109.2365 105.9591 105.7684 111.8868 112.6086 110.9626 108.3113 106.3772 105.7537 112.4743 112.9433 110.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 3 6 7 3 3 5 5 6 6 4 4 4 4 4 4 10 10 10 4 4 4 9 9 9 12 12 12 15 15 15 16 16 16 11 11 11 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 11 11 11 5 5 5 7 7 7 7 7 7 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 6 7 8 21 22 12 12 12 9 10 9 10 9 10 8 23 24 13 17 18 13 17 18 14 19 20 14 19 20 3 21 22 3 21 22 3 21 22 5 23 24 5 23 24 5 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 -34.5614 -156.7338 72.0288 48.3236 -75.941 168.9951 45.3283 169.7317 -63.6022 48.0535 -161.5437 157.7447 -51.8524 -80.7596 69.6432 -62.7864 177.2405 60.9453 -121.0924 -0.7601 117.7057 88.463 -151.2048 -32.7389 -72.0709 49.5024 166.4692 79.22 -159.2067 -42.2399 -71.0514 51.4386 173.2833 169.917 -67.5929 54.2517 52.9555 175.4456 -62.7098 73.716 -171.1053 -49.3828 -166.9606 -51.7819 69.9406 -50.6652 64.5136 -173.764 -173.7853 69.2131 -56.5855 65.2642 -51.7374 -177.536 -52.1297 -169.1313 65.0701 -175.3192 67.4025 -58.5344 62.9998 -54.2786 179.7845 -54.8711 -172.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.0251609999999 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:11.1,13.4/rA:28ClClSP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;;s7;s7;s3s8;s5s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.714774 0.000000 5.105995 6.863744 0.000000 5.295582 4.910460 2.086675 0.000000 6.486809 5.136946 2.995426 1.656560 0.000000 6.031231 4.806050 3.006898 1.476644 2.602327 0.000000 4.019294 4.078243 3.041856 1.759794 2.672836 2.757652 0.000000 6.600408 7.248984 2.756940 3.196875 2.470518 4.472394 3.889423 0.000000 2.696036 4.692821 3.366075 2.762272 4.042623 3.449534 1.492029 4.882276 0.000000 4.836712 2.686459 4.425688 2.712377 3.106895 3.312015 1.489938 4.805599 2.503050 0.000000 5.422776 7.390666 1.837571 3.050113 3.134279 4.368543 3.507859 1.516573 4.066480 4.763746 0.000000 6.488624 5.898942 3.271660 2.654985 1.445006 3.912713 3.120347 1.529478 4.426839 3.638351 2.539167 0.000000 1.791853 5.628837 3.913848 3.829842 4.813180 4.815237 2.429443 5.003723 1.533496 3.351740 4.025432 4.740015 0.000000 5.518938 1.789137 5.174935 3.275788 3.888506 3.165959 2.551379 5.962228 3.161041 1.534362 5.916166 4.799326 4.356156 0.000000 7.160676 7.981744 3.742656 4.259239 3.397302 5.564645 4.736634 1.111958 5.700311 5.557272 2.162186 2.163251 5.582886 6.823413 0.000000 7.404472 7.751648 2.910094 3.444692 2.661683 4.457164 4.546846 1.114823 5.548735 5.451884 2.176188 2.172936 5.864604 6.421378 1.763288 0.000000 2.881062 5.473886 2.897443 2.769188 4.292811 3.237234 2.191000 4.990336 1.115756 3.385177 3.996394 4.796705 2.177353 3.803710 5.887751 5.499736 0.000000 2.831120 4.160498 4.368150 3.483451 4.759717 3.825548 2.175117 5.902104 1.116193 2.576382 5.168333 5.285479 2.181882 2.784830 6.727987 6.543114 1.769203 0.000000 5.754524 2.901714 4.666323 2.882694 2.633135 3.581145 2.131483 4.433995 3.441405 1.118815 4.741195 3.053525 4.130788 2.183311 5.094835 5.051496 4.263542 3.671633 0.000000 4.480235 2.793933 5.137682 3.675566 4.036418 4.368317 2.120615 5.402363 2.692503 1.117583 5.261799 4.276445 3.111399 2.179832 6.015574 6.188797 3.754712 2.595348 1.777571 0.000000 4.639147 7.106870 2.448920 3.336857 3.529676 4.752000 3.202218 2.192318 3.603680 4.424454 1.106818 2.793148 3.214444 5.718990 2.579742 3.115692 3.736821 4.697751 4.496670 4.702072 0.000000 5.899415 8.482792 2.386541 4.022227 4.138653 5.226641 4.540028 2.181961 4.908173 5.846692 1.109336 3.505645 4.724095 6.974970 2.479427 2.549161 4.688591 6.021972 5.849600 6.308233 1.780849 0.000000 7.524387 6.174027 4.278872 3.521273 1.979940 4.580985 4.034579 2.192108 5.423943 4.249275 3.502783 1.111958 5.752299 5.317194 2.468175 2.542729 5.843382 6.202754 3.424948 4.873115 3.797233 4.350277 0.000000 5.827339 5.462007 3.629666 2.917080 2.102678 4.273983 2.702320 2.208434 3.956146 3.099312 2.777677 1.106940 4.044344 4.474823 2.611509 3.117078 4.540400 4.771181 2.567275 3.494869 2.573730 3.794416 1.805680 0.000000 2.376337 6.406742 3.384404 3.792954 4.634593 4.965805 2.742037 4.301799 2.201708 3.903331 3.177729 4.335420 1.104936 5.057436 4.792102 5.186578 2.533655 3.115406 4.480428 3.809475 2.290675 3.751718 5.384484 3.720299 0.000000 2.378428 5.283567 4.692137 4.308829 5.009852 5.351798 2.680638 5.271909 2.202938 3.163115 4.524139 4.794319 1.105404 4.309032 5.725157 6.230173 3.115468 2.580058 3.841519 2.595823 3.605100 5.295518 5.689943 3.907607 1.793157 0.000000 6.249008 2.377514 5.013732 3.005800 3.551117 2.501364 2.929698 5.846978 3.700778 2.223209 5.927762 4.713532 5.042029 1.112382 6.782839 6.118243 4.100741 3.487807 2.545671 3.129617 5.938154 6.965936 5.150758 4.646938 5.604728 5.142400 0.000000 4.995879 2.375091 5.320187 3.659986 4.629973 3.407247 2.828499 6.540130 2.883498 2.211081 6.252689 5.540901 4.154048 1.105752 7.441044 7.006952 3.403615 2.190385 3.125852 2.600997 6.006189 7.248025 6.188833 5.188346 4.986948 4.242252 1.786039 0.000000 0.4056220 0.3372128 0.2192457 -18.74647 -14.03947 -9.97961 -9.96318 -9.96118 -9.96080 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|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 0.74381 1.22406 0.97368 1.01219 1.08137 0.92146 1.79548 1.79136 1.80176 0.22793 0.22824 0.22753 0.83087 0.77865 0.90945 0.79773 0.71861 0.94443 0.74381 1.22406 0.97371 1.01212 1.08102 0.92305 1.79685 1.79258 1.79917 0.22786 0.22813 0.22767 0.84775 0.79436 0.87732 0.83520 0.73978 0.88587 0.74107 1.22730 0.97814 1.00743 1.07400 0.86751 1.80346 1.79817 1.79550 0.20964 0.21011 0.21113 0.76975 0.70525 0.66686 0.72544 0.60487 0.49793 0.74223 1.22731 0.95399 1.02640 0.99297 0.44065 1.83103 1.83097 1.83374 0.16466 0.16429 0.16440 0.58742 0.58619 0.60134 0.34970 0.39405 0.18884 1.13233 0.85942 0.93093 0.94857 1.21367 1.16844 1.06601 0.43505 0.41760 0.27763 1.13254 0.85912 0.95727 0.99785 1.18835 1.13960 1.06682 0.45591 0.41891 0.34156 1.15943 0.83090 0.81400 0.82299 0.96610 0.92945 1.11585 0.21443 0.18273 0.40961 1.17424 0.81429 0.72316 0.60123 0.88685 0.85887 0.93404 0.11046 0.01819 0.24198 1.17436 0.81423 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-613.1397 -571.1603 39.1821 54.9997 53.5150 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 0 264.0251609999999 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:11.1,14.1/rA:28ClClS1POO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s7;s7;s3s8;s5s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891481 0.000000 5.282487 7.230536 0.000000 5.463347 5.099029 2.294583 0.000000 6.610441 5.200293 3.232062 1.740303 0.000000 6.401890 5.166079 3.286213 1.589134 2.742728 0.000000 4.140466 4.166923 3.230879 1.767059 2.714416 2.885226 0.000000 6.732250 7.337064 2.902910 3.320763 2.524246 4.651042 4.037921 0.000000 2.798630 4.882992 3.503189 2.816559 4.094128 3.697441 1.486122 4.968043 0.000000 4.893696 2.788902 4.629008 2.779903 3.103984 3.557835 1.491051 4.838357 2.534783 0.000000 5.580002 7.555424 1.916253 3.182779 3.211626 4.588534 3.678724 1.536984 4.172203 4.830568 0.000000 6.594406 5.950640 3.478159 2.792109 1.488104 4.111400 3.264021 1.537622 4.504042 3.662403 2.579489 0.000000 1.888110 5.699892 4.009342 3.873077 4.804450 5.048950 2.466945 5.032472 1.535321 3.299230 4.090765 4.738781 0.000000 5.658393 1.889877 5.470804 3.379478 3.918178 3.450939 2.521263 6.045166 3.261814 1.541396 6.055402 4.850514 4.373356 0.000000 7.227924 8.001462 3.856286 4.372273 3.439060 5.739127 4.871813 1.109450 5.749116 5.549358 2.153154 2.146907 5.566154 6.858980 0.000000 7.551827 7.853532 3.040403 3.544775 2.713889 4.589357 4.658785 1.104946 5.629705 5.482947 2.183097 2.174741 5.892251 6.513036 1.784058 0.000000 3.012023 5.727122 2.957356 2.790281 4.333557 3.479647 2.137112 5.033184 1.103926 3.422632 4.046066 4.839575 2.167279 3.965700 5.893911 5.550000 0.000000 2.898504 4.415414 4.500469 3.531983 4.819214 4.070114 2.142535 5.987669 1.106292 2.647628 5.267829 5.371172 2.176150 2.924525 6.774862 6.625611 1.779152 0.000000 5.767389 2.974828 4.820692 2.914525 2.577483 3.771072 2.129467 4.401313 3.436530 1.103510 4.735838 3.020073 4.033151 2.171084 5.029153 5.018981 4.249816 3.715614 0.000000 4.435154 2.907847 5.260729 3.706588 4.006021 4.591145 2.113555 5.380541 2.657744 1.104870 5.260211 4.258568 2.979363 2.180265 5.947914 6.166694 3.719282 2.622078 1.782748 0.000000 4.750190 7.205912 2.489642 3.422063 3.550588 4.951833 3.350569 2.193543 3.664835 4.438297 1.103164 2.794066 3.250263 5.792997 2.555340 3.105810 3.730842 4.751538 4.441631 4.651940 0.000000 6.078795 8.650323 2.412229 4.150948 4.215279 5.440018 4.707825 2.194953 5.024403 5.911592 1.103040 3.532423 4.812986 7.123094 2.469355 2.560518 4.757406 6.128932 5.836665 6.300506 1.795579 0.000000 7.596832 6.185323 4.489993 3.662790 2.040343 4.777775 4.163482 2.190576 5.489368 4.265408 3.526441 1.101788 5.722301 5.351086 2.440919 2.557125 5.884298 6.281972 3.402313 4.850262 3.777934 4.358238 0.000000 5.863141 5.510542 3.781292 3.036388 2.131669 4.493088 2.859549 2.189651 3.997420 3.120742 2.770333 1.109533 3.992860 4.513525 2.557703 3.098168 4.532450 4.829755 2.549495 3.472594 2.526533 3.772083 1.805063 0.000000 2.431901 6.484404 3.441863 3.846623 4.646042 5.188022 2.818369 4.344325 2.196205 3.869113 3.242148 4.351890 1.099097 5.089596 4.796828 5.224580 2.479210 3.097419 4.396330 3.696532 2.338274 3.841208 5.375019 3.680685 0.000000 2.429963 5.265616 4.798876 4.340655 4.965495 5.563180 2.728827 5.280477 2.206064 3.070503 4.580016 4.764987 1.100296 4.255091 5.688317 6.231214 3.103212 2.583080 3.712775 2.431158 3.644873 5.370659 5.623030 3.842789 1.812171 0.000000 6.417892 2.439769 5.344053 3.110362 3.585985 2.778651 2.874899 5.944894 3.802568 2.209226 6.085839 4.769820 5.067865 1.099549 6.838288 6.232544 4.283059 3.611160 2.507499 3.108975 6.022096 7.138652 5.195160 4.685926 5.649519 5.089466 0.000000 5.192180 2.431112 5.675904 3.804826 4.707196 3.738706 2.814340 6.688523 3.036288 2.215318 6.467362 5.640075 4.231013 1.099949 7.537409 7.168837 3.656380 2.371739 3.109311 2.572152 6.150322 7.483186 6.260378 5.258258 5.080487 4.229769 1.807340 0.000000 0.3804392 0.3137984 0.2079699 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 38558 LenC2= 7268 LenP2D= 22103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.54D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2138.36340554614 -2138.00254152137 0.360864024766 -2138.55743514436 -0.554893622987 -2138.69674964306 -0.139314498704 -2138.76262812684 -0.065878483779 -2138.77085040518 -0.008222278338 -2138.77160061760 -0.000750212423 -2138.77174036887 -0.000139751269 -2138.77175678116 -0.000016412285 -2138.77176492360 -0.000008142441 -2138.77192251607 -0.000157592475 -2138.77192261739 -0.000000101316 -2138.77192279184 -0.000000174447 -2138.77192322492 -0.000000433085 -2138.77192326131 -0.000000036387 -2138.77192326238 -0.000000001073 -2138.77192326251 -0.000000000124 -2138.77192326253 -0.000000000030 -2138.77192326251 0.000000000020 -2138.77192326 19 2.132892311592e+03 -8.062610005078e+03 2.290854457829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20070680e+00 7.61637376e-01 -1.97989066e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 16 15 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021992837 0.030013742 0.004516196 0.022130715 -0.026992128 -0.013369819 -0.017490759 0.051129984 0.030826539 0.010877726 0.030071186 -0.077202921 -0.005590668 -0.024762668 -0.004681590 0.028839643 -0.049600764 0.112186738 0.009221323 -0.003963045 0.007543874 -0.015464200 -0.004959582 -0.009576309 0.000723851 0.003351875 -0.003112486 -0.003141327 -0.000395431 -0.018683234 -0.008691381 0.012396438 -0.017632617 -0.017606711 -0.018482587 -0.021501506 -0.015847481 -0.018869596 -0.007544378 -0.017045328 0.016379413 0.023808507 0.004491338 -0.000172555 -0.000437947 0.005735306 0.001312467 -0.001554113 -0.002233381 -0.004734904 -0.006164899 -0.005855478 -0.000714244 -0.003744677 0.004562741 0.004121064 0.005456379 -0.003069737 -0.000873776 0.005953959 -0.000700624 -0.003318559 0.001253265 0.002531041 -0.003140065 0.002172138 0.000196014 0.008212962 -0.004215461 -0.000537555 0.003204520 -0.000414358 0.001935256 -0.002269938 0.002866245 -0.000390569 -0.000760847 0.003280122 0.001879079 0.004428912 -0.007043501 -0.001451674 -0.000611875 -0.002984143 0.112186738 0.020431268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2138.81221781570 -2138.81223723245 -0.000019416746 -2138.81223649700 0.000000735445 -2138.81223751944 -0.000001022433 -2138.81223754882 -0.000000029381 -2138.81223755888 -0.000000010060 -2138.81223756132 -0.000000002439 -2138.81223756150 -0.000000000186 -2138.81223756151 -0.000000000005 -2138.81223756147 0.000000000038 -2138.81223756 10 2.131698472698e+03 -7.964510591722e+03 2.242621680882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699479 -100.693708 -88.115687 -76.507656 -18.809042 -18.761016 -14.050558 -9.982881 -9.972582 -9.966628 -9.966058 -9.964124 -9.963192 -9.938599 -9.178081 -9.172317 -7.715952 -7.003871 -6.998066 -6.990256 -6.989974 -6.984539 -6.984210 -6.478410 -5.739191 -5.735116 -5.724874 -4.695171 -4.694167 -4.693922 -0.969053 -0.901451 -0.868981 -0.785948 -0.774240 -0.765034 -0.709159 -0.700617 -0.659410 -0.623798 -0.597021 -0.593176 -0.563711 -0.524137 -0.485696 -0.470773 -0.455027 -0.448987 -0.433169 -0.424313 -0.421618 -0.413312 -0.404299 -0.385373 -0.377661 -0.372007 -0.362239 -0.357937 -0.356071 -0.347386 -0.344865 -0.319835 -0.299620 -0.275103 -0.269572 -0.264498 -0.264031 -0.259918 -0.257832 -0.252277 -0.237658 -0.223496 -0.102687 -0.049403 -0.042686 -0.030863 -0.020164 0.017099 0.040051 0.051512 0.059848 0.065122 0.073663 0.080887 0.090533 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41.488198 166.647675 191.612084 217.507980 217.543891 137.017149 137.017151 121.096112 106.132809 29.117745 29.118599 22.049072 15.959698 15.957712 15.958697 15.958597 15.957890 15.957620 15.957442 21.398404 21.398403 18.393640 20.479790 20.479843 20.497488 20.497882 20.497408 20.497877 15.607136 17.454131 17.460585 17.474392 14.674052 14.670839 14.675088 2.501724 2.618913 2.021659 2.262314 2.496572 1.579933 1.953816 2.144288 2.148485 1.910852 1.928869 1.669190 1.516213 1.538017 1.292080 1.315767 1.188960 1.452818 1.166559 1.162248 1.414498 1.411508 1.644339 1.276183 1.458622 1.939075 1.545498 2.037702 1.563807 1.429879 1.346798 1.733294 2.143280 2.117604 2.284126 2.311699 2.304659 2.283123 2.239781 2.192415 1.857890 2.030929 3.036937 2.496971 2.186939 2.569800 2.379934 2.519818 1.864763 1.159464 1.144098 1.896488 1.109817 1.521728 1.347603 1.506872 1.391662 1.361382 1.555493 1.287526 1.249338 1.400811 1.303470 1.441225 1.305584 1.387180 1.399973 1.426756 1.576308 1.452956 1.383035 1.217347 1.375969 1.407053 1.248406 1.455927 1.449381 1.641823 1.853964 1.803714 1.989696 1.769102 1.875969 2.091018 2.318058 2.416892 2.533566 2.213608 2.364800 2.439129 2.429918 2.397335 2.152925 2.589292 2.336156 2.558317 2.792576 2.985470 2.768181 2.623602 2.646172 2.910309 2.968041 2.886678 3.077922 3.090908 3.097606 2.818086 2.758108 2.767018 2.783168 2.658179 2.902976 2.897121 3.008323 2.956260 2.971136 2.956601 2.978197 2.991486 3.252576 3.049223 3.016092 2.979150 3.157456 2.786780 2.759085 2.726330 2.746445 2.790910 2.625889 2.692375 2.788262 3.101289 2.703897 2.859954 3.710453 2.964373 4.853075 5.108553 11.480738 11.517937 11.528387 13.886009 13.821261 13.836498 16.520596 16.540968 16.522235 16.530260 16.563237 16.561588 25.434944 29.706193 34.753757 34.769270 57.410281 57.409202 57.407511 57.396226 57.376874 57.380921 57.381137 80.071860 105.849518 105.847551 431.497524 495.182094 561.692613 561.730876 2.131698472698D+03 PT1944.800S 2018-01-27T13:18:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S P O O N C C C C C C C H H H H H H H H H H H H H H -0.008606 -0.010330 0.106447 0.919801 -0.449648 -0.557940 -0.445507 -0.363316 -0.296618 -0.349687 -0.701697 -0.284857 -0.599996 -0.607963 0.225561 0.259287 0.271916 0.243011 0.267528 0.245759 0.266642 0.293154 0.239771 0.221309 0.268206 0.268653 0.317845 0.261275 0.00000 -18.76102 -14.05056 -9.98288 -9.97258 -9.96663 -9.96606 -9.96412 -9.96319 -9.93860 -9.17808 -9.17232 -7.71595 -7.00387 -6.99807 -6.99026 -6.98997 -6.98454 -6.98421 -6.47841 -5.73919 -5.73512 -5.72487 -4.69517 -4.69417 -4.69392 -0.96905 -0.90145 -0.86898 -0.78595 -0.77424 -0.76503 -0.70916 -0.70062 -0.65941 -0.62380 -0.59702 -0.59318 -0.56371 -0.52414 -0.48570 -0.47077 -0.45503 -0.44899 -0.43317 -0.42431 -0.42162 -0.41331 -0.40430 -0.38537 -0.37766 -0.37201 -0.36224 -0.35794 -0.35607 -0.34739 -0.34486 -0.31984 -0.29962 -0.27510 -0.26957 -0.26450 -0.26403 -0.25992 -0.25783 -0.25228 -0.23766 -0.22350 -0.10269 -0.04940 -0.04269 -0.03086 -0.02016 0.01710 0.04005 0.05151 0.05985 0.06512 0.07366 0.08089 0.09053 0.09643 0.10862 0.11338 0.12400 0.12813 0.13884 0.14489 0.16659 0.16819 0.17734 0.17839 0.18127 0.18816 0.20512 0.20611 0.22499 0.23968 0.24846 0.26127 0.26681 0.27836 0.28401 0.29514 0.29804 0.31169 0.32138 0.33367 0.33908 0.35941 0.36456 0.38060 0.38853 0.40989 0.42088 0.42687 0.43765 0.46730 0.48069 0.50261 0.51703 0.57778 0.58405 0.59323 0.61308 0.62461 0.63326 0.66473 0.69244 0.70394 0.70794 0.71188 0.73185 0.74802 0.76098 0.77597 0.77786 0.80956 0.84243 0.85933 0.87931 0.88541 0.90104 0.91017 0.92554 0.93850 0.95124 0.98650 0.99337 1.01566 1.03620 1.03981 1.07774 1.09231 1.11046 1.11442 1.14276 1.17071 1.18260 1.21133 1.24628 1.29604 1.35082 1.40976 1.55015 1.59880 4.66680 4.68935 4.75262 5.12518 5.12982 5.17698 5.89373 5.89476 5.89994 5.90214 5.91112 5.91823 6.28176 7.37747 8.63650 8.66797 22.42801 22.44838 22.48431 22.54295 22.57440 22.60704 22.61198 31.44800 41.45261 41.48820 166.64768 191.61208 217.50798 217.54389 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 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-0.10950 0.01846 -0.01810 0.00816 -0.03522 0.00088 0.20476 0.00042 0.00709 -0.07772 0.12450 -0.00668 -0.02850 0.00442 0.07087 -0.05738 -0.10981 0.00290 -0.08651 -0.06751 0.05218 0.01496 0.01494 -0.00784 0.02207 -0.00111 -0.00411 0.00286 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|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 0.74383 1.22404 0.97399 1.01234 1.08285 0.92706 1.79482 1.79017 1.80235 0.22833 0.22872 0.22775 0.81825 0.75873 0.91361 0.81504 0.73229 0.97466 0.74383 1.22404 0.97397 1.01236 1.08201 0.92842 1.79726 1.79212 1.79798 0.22818 0.22857 0.22810 0.84877 0.78348 0.85814 0.87313 0.76957 0.88627 0.74114 1.22720 0.97950 1.00708 1.08577 0.88804 1.80269 1.79612 1.79400 0.21069 0.21181 0.21189 0.74592 0.65705 0.63859 0.78355 0.67271 0.50674 0.74230 1.22721 0.95551 1.02590 1.00508 0.49512 1.82883 1.82859 1.83084 0.16610 0.16571 0.16475 0.54166 0.53859 0.57404 0.34674 0.40652 0.16965 1.13247 0.85933 0.94182 0.95313 1.21342 1.13280 1.04036 0.46326 0.43358 0.29936 1.13276 0.85899 0.97155 1.00655 1.19473 1.11041 0.99399 0.48475 0.43792 0.36084 1.15936 0.83107 0.80731 0.80358 0.97946 0.93185 1.11085 0.25152 0.19232 0.41948 1.17427 0.81430 0.72555 0.60160 0.88728 0.85276 0.93123 0.11784 0.02566 0.21776 1.17435 0.81425 0.73632 0.60109 0.90795 0.80696 0.91008 0.16532 0.06231 0.10751 1.17436 0.81420 0.73638 0.61469 0.89874 0.83626 0.88624 0.12848 0.10471 0.12579 1.17438 0.81421 0.71775 0.78669 0.91939 0.91365 0.78837 0.26074 0.16360 0.13211 1.17446 0.81419 0.74878 0.61554 0.90473 0.93113 0.73348 0.11689 0.15499 0.06915 1.17450 0.81406 0.73803 0.76171 0.86597 0.78173 0.92765 0.20433 0.13017 0.16223 1.17448 0.81411 0.73653 0.76836 0.88437 0.81084 0.88753 0.19552 0.15468 0.13924 0.50745 0.27380 0.50645 0.23269 0.50908 0.22625 0.51180 0.24300 0.51100 0.21528 0.51127 0.24680 0.51064 0.23327 0.50843 0.20419 0.51364 0.24239 0.51216 0.28166 0.51207 0.21775 0.51138 0.22419 0.50654 0.18825 0.51114 0.22541 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 Cl Cl S P O O N C C C C C C C H H H H H H H H H H H H H H -0.048833 -0.056197 0.039494 0.986856 -0.469546 -0.552477 -0.486786 -0.348233 -0.286133 -0.319860 -0.670888 -0.263356 -0.560391 -0.565656 0.218754 0.260858 0.264665 0.245203 0.273723 0.241924 0.256092 0.287384 0.243966 0.206184 0.270175 0.264427 0.305204 0.263446 0.00000 -1.15976690e+00 7.86054968e-01 -2.05923537e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9478 1.9980 -5.2341 6.3306 -111.7569 -131.1993 -119.9520 -3.0928 12.6121 3.5489 9.2125 -10.2299 1.0174 -3.0928 12.6121 3.5489 -111.1004 -30.1053 -57.2665 -65.2992 5.2535 -20.6553 -11.8598 -2.4264 -8.4339 0.3769 -3142.8360 -3025.3375 -895.3651 201.5654 190.9161 171.6696 111.5190 133.9719 125.3707 -1110.4715 -651.5363 -619.5768 34.6401 83.5473 58.3565 0 -2138.8122376 3.317E-9 3.69E-5 6.8492668,-7.6056868,0.75642,-2.2993857,9.3768176,2.6385521 C01 [X(C7H14Cl2N1O2P1S1)] -1.1597669 0.786055 -2.0592354 @ 0.000023670 0.000027754 0.000014883 0.000016560 -0.000030486 -0.000032906 0.000055889 -0.000072709 0.000036248 -0.000002663 0.000160149 -0.000138934 -0.000045664 -0.000059530 0.000014840 0.000024334 -0.000079953 0.000099781 -0.000038629 -0.000003520 0.000026029 0.000053389 0.000029768 0.000021407 0.000025132 0.000002377 -0.000015531 0.000011484 -0.000000012 0.000041031 -0.000048925 -0.000009585 -0.000086677 0.000011837 0.000031558 0.000001857 -0.000035687 -0.000057635 0.000004028 -0.000044700 0.000050736 0.000011949 -0.000015228 -0.000000919 0.000000090 -0.000011392 0.000002761 -0.000004095 -0.000004616 -0.000008772 0.000007320 0.000002206 -0.000004555 0.000011699 -0.000005234 0.000000436 -0.000021335 0.000002079 -0.000004153 -0.000008937 0.000000822 0.000008893 0.000019830 0.000005403 0.000004686 0.000021503 0.000001076 0.000004485 -0.000017843 -0.000001712 0.000003925 -0.000000241 0.000005355 0.000010644 0.000005858 0.000002842 0.000014963 0.000004541 0.000008128 -0.000012741 -0.000010135 0.000004244 -0.000008563 -0.000006260 264.0251609999999 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:11.1,14.1/rA:28ClClS1POO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s7;s7;s3s8;s5s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000248422 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14Cl2NO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.0251609999999 0 1 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:11.1,14.1/rA:28ClClS1POO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s7;s7;s3s8;s5s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28063.inp" -scrdir="/scratch/" chk=000248422-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 000248422 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 35 35 32 31 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 3 3 0 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000379 0.000103 0.075735 0.032202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.096292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.3781079453 200 440 200 72 72 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 28 28 28 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 0 264.0251609999999 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:11.1,14.1/rA:28ClClS1POO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s7;s7;s3s8;s5s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891481 0.000000 5.282487 7.230538 0.000000 5.463347 5.099030 2.294584 0.000000 6.610442 5.200294 3.232063 1.740303 0.000000 6.401891 5.166080 3.286214 1.589135 2.742728 0.000000 4.140466 4.166923 3.230880 1.767059 2.714416 2.885226 0.000000 6.732250 7.337066 2.902910 3.320764 2.524246 4.651043 4.037921 0.000000 2.798629 4.882992 3.503190 2.816560 4.094129 3.697442 1.486122 4.968043 0.000000 4.893695 2.788903 4.629008 2.779904 3.103985 3.557836 1.491051 4.838357 2.534782 0.000000 5.580002 7.555425 1.916253 3.182779 3.211626 4.588534 3.678724 1.536984 4.172203 4.830568 0.000000 6.594406 5.950641 3.478159 2.792109 1.488104 4.111400 3.264021 1.537622 4.504043 3.662404 2.579489 0.000000 1.888109 5.699893 4.009342 3.873078 4.804451 5.048950 2.466946 5.032472 1.535321 3.299230 4.090765 4.738782 0.000000 5.658393 1.889878 5.470805 3.379478 3.918178 3.450939 2.521263 6.045167 3.261813 1.541396 6.055402 4.850514 4.373356 0.000000 7.227925 8.001462 3.856285 4.372273 3.439060 5.739127 4.871813 1.109450 5.749116 5.549358 2.153154 2.146906 5.566155 6.858980 0.000000 7.551827 7.853532 3.040402 3.544774 2.713889 4.589357 4.658785 1.104946 5.629705 5.482947 2.183097 2.174740 5.892252 6.513036 1.784057 0.000000 3.012023 5.727123 2.957357 2.790282 4.333558 3.479647 2.137112 5.033185 1.103926 3.422632 4.046067 4.839576 2.167278 3.965700 5.893911 5.550000 0.000000 2.898503 4.415415 4.500470 3.531984 4.819215 4.070115 2.142536 5.987670 1.106292 2.647628 5.267829 5.371172 2.176150 2.924525 6.774862 6.625611 1.779152 0.000000 5.767389 2.974828 4.820692 2.914525 2.577484 3.771072 2.129466 4.401314 3.436530 1.103511 4.735838 3.020073 4.033152 2.171084 5.029153 5.018981 4.249816 3.715614 0.000000 4.435154 2.907847 5.260730 3.706588 4.006022 4.591146 2.113556 5.380541 2.657744 1.104870 5.260211 4.258569 2.979363 2.180265 5.947915 6.166694 3.719283 2.622078 1.782748 0.000000 4.750190 7.205913 2.489642 3.422063 3.550588 4.951834 3.350570 2.193543 3.664835 4.438297 1.103164 2.794066 3.250264 5.792997 2.555340 3.105809 3.730843 4.751539 4.441631 4.651940 0.000000 6.078794 8.650324 2.412229 4.150948 4.215279 5.440019 4.707825 2.194953 5.024404 5.911592 1.103040 3.532423 4.812987 7.123095 2.469355 2.560518 4.757406 6.128933 5.836666 6.300506 1.795579 0.000000 7.596832 6.185323 4.489993 3.662790 2.040343 4.777775 4.163481 2.190577 5.489368 4.265408 3.526441 1.101788 5.722301 5.351086 2.440919 2.557126 5.884298 6.281972 3.402312 4.850262 3.777934 4.358238 0.000000 5.863141 5.510543 3.781292 3.036388 2.131670 4.493089 2.859549 2.189651 3.997420 3.120743 2.770333 1.109534 3.992861 4.513526 2.557702 3.098168 4.532450 4.829755 2.549496 3.472595 2.526533 3.772082 1.805063 0.000000 2.431901 6.484404 3.441863 3.846623 4.646042 5.188023 2.818369 4.344326 2.196205 3.869112 3.242149 4.351890 1.099097 5.089596 4.796829 5.224580 2.479210 3.097418 4.396330 3.696531 2.338275 3.841208 5.375020 3.680685 0.000000 2.429963 5.265617 4.798877 4.340656 4.965496 5.563181 2.728828 5.280478 2.206064 3.070503 4.580016 4.764988 1.100296 4.255092 5.688318 6.231215 3.103213 2.583081 3.712776 2.431158 3.644874 5.370660 5.623031 3.842790 1.812170 0.000000 6.417892 2.439771 5.344053 3.110361 3.585984 2.778650 2.874898 5.944894 3.802567 2.209226 6.085839 4.769820 5.067865 1.099549 6.838287 6.232544 4.283058 3.611161 2.507499 3.108975 6.022096 7.138652 5.195159 4.685926 5.649518 5.089466 0.000000 5.192180 2.431112 5.675905 3.804827 4.707196 3.738706 2.814341 6.688524 3.036288 2.215318 6.467363 5.640076 4.231013 1.099949 7.537409 7.168838 3.656380 2.371739 3.109311 2.572152 6.150323 7.483186 6.260378 5.258259 5.080487 4.229769 1.807340 0.000000 C7H14Cl2NO2PS 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 0 264.0251609999999 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:11.1,14.1/rA:28ClClS1POO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s7;s7;s3s8;s5s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3804392 0.3137984 0.2079698 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= 8256 NPrTT= 38558 LenC2= 7268 LenP2D= 22103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.54D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2138.38380129465 -2137.73782102373 0.645980270926 -2138.44943508905 -0.711614065319 -2138.76068862470 -0.311253535655 -2138.79242497672 -0.031736352019 -2138.81054391076 -0.018118934044 -2138.81155206510 -0.001008154340 -2138.81190120570 -0.000349140594 -2138.81198238360 -0.000081177907 -2138.81202763012 -0.000045246521 -2138.81204092194 -0.000013291813 -2138.81228286988 -0.000241947947 -2138.81228309376 -0.000000223877 -2138.81228285902 0.000000234745 -2138.81228353928 -0.000000680262 -2138.81228364804 -0.000000108766 -2138.81228364899 -0.000000000950 -2138.81228364926 -0.000000000266 -2138.81228364930 -0.000000000044 -2138.81228364931 -0.000000000003 -2138.81228365 20 2.131698361110e+03 -7.964510361189e+03 2.242621608484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.06D-14 1.15D-09 XBig12= 2.72D+02 8.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.06D-14 1.15D-09 XBig12= 1.08D+02 2.62D+00. 84 vectors produced by pass 2 Test12= 1.06D-14 1.15D-09 XBig12= 8.62D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 1.06D-14 1.15D-09 XBig12= 3.68D-04 1.80D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.15D-09 XBig12= 4.45D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.15D-09 XBig12= 2.05D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.15D-09 XBig12= 4.79D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.156 -8.073 148.003 3.573 5.905 128.157 298.890 -43.894 257.448 8.744 3.599 259.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1569.800S 2018-01-27T13:25:23.000+01:00 -100.69948 -100.69371 -88.11568 -76.50766 -18.80904 -18.76101 -14.05057 -9.98289 -9.97259 -9.96663 -9.96605 -9.96413 -9.96318 -9.93860 -9.17808 -9.17232 -7.71594 -7.00387 -6.99807 -6.99026 -6.98997 -6.98454 -6.98421 -6.47841 -5.73918 -5.73511 -5.72486 -4.69517 -4.69417 -4.69392 -0.96905 -0.90145 -0.86898 -0.78595 -0.77424 -0.76504 -0.70916 -0.70062 -0.65941 -0.62380 -0.59702 -0.59318 -0.56371 -0.52414 -0.48570 -0.47078 -0.45504 -0.44899 -0.43317 -0.42431 -0.42162 -0.41331 -0.40430 -0.38537 -0.37766 -0.37201 -0.36224 -0.35793 -0.35607 -0.34738 -0.34487 -0.31984 -0.29962 -0.27510 -0.26958 -0.26450 -0.26404 -0.25991 -0.25783 -0.25228 -0.23765 -0.22350 -0.10269 -0.04942 -0.04268 -0.03086 -0.02018 0.01708 0.04006 0.05151 0.05985 0.06511 0.07367 0.08090 0.09054 0.09644 0.10863 0.11338 0.12400 0.12813 0.13885 0.14488 0.16660 0.16819 0.17736 0.17839 0.18127 0.18817 0.20513 0.20612 0.22500 0.23970 0.24846 0.26127 0.26682 0.27837 0.28402 0.29512 0.29805 0.31169 0.32138 0.33368 0.33906 0.35941 0.36456 0.38060 0.38854 0.40990 0.42089 0.42687 0.43765 0.46730 0.48070 0.50258 0.51704 0.57778 0.58404 0.59324 0.61310 0.62461 0.63327 0.66470 0.69245 0.70393 0.70793 0.71188 0.73186 0.74801 0.76097 0.77596 0.77785 0.80955 0.84243 0.85933 0.87932 0.88541 0.90106 0.91017 0.92554 0.93850 0.95123 0.98652 0.99339 1.01568 1.03620 1.03980 1.07774 1.09231 1.11047 1.11442 1.14276 1.17071 1.18261 1.21135 1.24628 1.29604 1.35084 1.40977 1.55012 1.59875 4.66678 4.68936 4.75263 5.12519 5.12984 5.17700 5.89371 5.89475 5.89992 5.90215 5.91111 5.91825 6.28176 7.37748 8.63651 8.66797 22.42800 22.44837 22.48431 22.54294 22.57440 22.60704 22.61198 31.44799 41.45261 41.48820 166.64768 191.61209 217.50798 217.54389 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 Cl Cl S P O O N C C C C C C C H H H H H H H H H H H H H H -0.048830 -0.056229 0.039394 0.986756 -0.469449 -0.552359 -0.486829 -0.348153 -0.286135 -0.319586 -0.670964 -0.263526 -0.560321 -0.565723 0.218771 0.260855 0.264659 0.245193 0.273665 0.241854 0.256110 0.287400 0.243978 0.206209 0.270159 0.264416 0.305233 0.263452 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 Cl Cl S P O O N C C C C C C C -0.048830 -0.056229 0.039394 0.986756 -0.469449 -0.552359 -0.486829 0.131473 0.223717 0.195933 -0.127454 0.186661 -0.025747 0.002963 0.00000 -1.34132535e+00 3.27313190e-01 -2.07319908e+00 1.73155846e+02 -8.07320419e+00 1.48002979e+02 3.57270702e+00 5.90530030e+00 1.28157264e+02 -5.9779 -0.0030 -0.0006 0.0010 5.0412 8.7150 24.0122 35.3571 52.9531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0206 35.3396 52.9345 59.9615 72.2582 92.7038 96.2055 121.6583 157.1264 190.9219 201.2842 214.0874 219.7703 238.4775 270.6925 293.6760 311.3445 333.7151 372.3413 393.5574 418.4841 481.7342 500.4788 584.9607 615.7995 649.5224 692.5432 698.5021 768.6224 776.9797 821.4030 847.0534 907.9920 930.9318 976.2721 995.4049 1027.1279 1038.7219 1045.5329 1047.4221 1062.5000 1080.6444 1104.6791 1163.7916 1186.5191 1206.5994 1227.6660 1251.4291 1255.6279 1259.9943 1290.6096 1293.3198 1323.2316 1346.0745 1353.1442 1361.9783 1367.2085 1429.9385 1432.5800 1445.4024 1455.0804 1460.1109 1465.7570 1470.1813 2980.3964 2986.0999 3004.8531 3018.9697 3024.4335 3060.6347 3064.0322 3064.5075 3074.2096 3084.1618 3090.6213 3100.6976 3148.6778 3151.3159 7.4648 13.0784 7.0556 5.8201 2.8343 3.3554 2.4051 3.6346 5.7531 5.9300 3.6924 8.3809 4.4072 9.2045 4.7607 5.3965 3.7560 2.6434 5.0277 5.7151 6.0347 2.3477 4.8399 5.3784 8.0120 7.8384 5.4868 4.7316 1.1694 1.1858 2.5672 1.5655 2.6813 3.1452 2.8660 1.5251 2.5063 5.4054 2.4236 1.6899 2.9051 2.2914 2.0009 1.2132 1.8321 1.2091 1.5844 1.1668 1.1637 1.1530 1.1351 1.1847 1.1593 1.2151 1.3318 1.3307 1.2540 1.0840 1.0907 1.0858 1.0853 1.0876 1.0959 1.0720 1.0645 1.0654 1.0621 1.0605 1.0586 1.0577 1.0573 1.0959 1.0999 1.1043 1.1003 1.1070 1.1117 1.1119 0.0023 0.0096 0.0116 0.0123 0.0087 0.0170 0.0131 0.0317 0.0837 0.1274 0.0881 0.2263 0.1254 0.3084 0.2055 0.2742 0.2145 0.1734 0.4107 0.5215 0.6227 0.3210 0.7143 1.0843 1.7901 1.9483 1.5505 1.3602 0.4071 0.4218 1.0205 0.6618 1.3024 1.6060 1.6094 0.8903 1.5579 3.4362 1.5609 1.0923 1.9323 1.5766 1.4386 0.9682 1.5196 1.0372 1.4069 1.0766 1.0810 1.0785 1.1140 1.1676 1.1959 1.2972 1.4367 1.4543 1.3811 1.3059 1.3189 1.3365 1.3538 1.3661 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