Gaussian 09 GINC-KIMIK2033 CBGUSER 000292272 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.50289999999984 0 1 AuxInfo=1/0/N:17,15,11,12,9,10,16,18,14,13,19,1,2,3,8,7,6,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.1/rA:32ClClClO1NN2N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;;s5;s5;s1s9;s2s10;s7;s13;s13;s14;s15;s3s16s17;s4s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30840.inp" -scrdir="/scratch/" chk=000292272.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 000292272 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 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 11 12 18 19 6 9 10 7 13 19 31 32 11 20 21 12 22 23 24 25 26 27 14 15 16 19 17 28 18 29 18 30 1.7881 1.7893 1.7222 1.2168 1.3304 1.4871 1.4908 1.2766 1.436 1.3995 1.0075 1.0115 1.5275 1.1165 1.1228 1.5299 1.1116 1.1191 1.1086 1.107 1.1055 1.11 1.4098 1.4147 1.4012 1.5027 1.3908 1.0927 1.3939 1.0934 1.4006 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 6 19 19 31 5 5 5 11 11 20 5 5 5 12 12 22 1 1 1 9 9 24 2 2 2 10 10 26 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 4 4 8 5 5 5 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 7 13 31 32 32 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 14 15 15 16 19 19 17 28 28 18 29 29 18 30 30 16 17 17 8 14 14 114.0538 125.3743 119.0431 118.5658 117.1726 121.069 118.3247 114.7152 112.9823 107.8789 109.0765 110.0923 110.223 106.3449 109.2632 109.9957 110.1849 110.9191 109.8162 106.6359 109.9913 107.4747 107.2963 110.969 112.8079 108.0897 107.7789 108.132 108.148 112.7066 111.6887 108.2351 127.1025 113.1585 119.7359 119.987 122.7061 117.2882 120.2639 119.2827 120.4533 119.1004 120.2174 120.6812 119.0449 120.6063 120.3486 119.1414 118.9929 121.8658 120.7116 124.4499 114.6243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 6 10 10 10 6 6 6 9 9 9 5 6 6 31 31 32 32 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 15 15 7 7 14 14 13 13 19 19 13 13 16 16 13 13 28 28 14 14 29 29 15 15 30 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 13 13 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 7 7 11 20 21 11 20 21 12 22 23 12 22 23 13 14 15 4 14 4 14 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 16 19 16 19 17 28 17 28 18 29 18 29 4 8 4 8 18 30 18 30 3 17 3 17 3 16 3 16 172.0053 6.3307 -95.0669 143.002 27.8869 71.5908 -50.3403 -165.4554 -81.6446 156.3732 39.0916 113.333 -8.6493 -125.9308 175.0641 6.0814 -174.5652 164.8581 -20.2286 13.3035 -171.7831 69.7706 -171.4378 -49.9782 -169.5506 -50.7591 70.7005 -52.5439 66.2476 -172.2928 -172.189 -52.9501 69.1551 -50.7644 68.4745 -169.4203 66.8501 -173.9109 -51.8057 179.768 -1.8466 0.4526 178.838 -179.5173 0.5425 -0.1112 179.9487 -0.539 179.1201 -179.0103 0.6487 -99.3417 85.9622 79.0847 -95.6113 -0.1361 -179.9729 179.8034 -0.0334 -179.697 0.2933 0.6456 -179.3641 -179.9643 0.0454 -0.1271 179.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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 32 32 32 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= 11628 NPrTT= 57051 LenC2= 9787 LenP2D= 30372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.68D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00363 0.00410 0.00432 0.00686 0.00748 0.01496 0.01537 0.01671 0.01699 0.02032 0.02068 0.02091 0.02128 0.02134 0.02159 0.02197 0.03458 0.04021 0.04317 0.04569 0.04855 0.05173 0.05342 0.05407 0.05451 0.05652 0.05859 0.09102 0.09463 0.09728 0.12707 0.13082 0.15257 0.15752 0.15799 0.15979 0.15994 0.16011 0.16019 0.16096 0.16283 0.20418 0.21459 0.22192 0.22533 0.22657 0.23036 0.23808 0.24089 0.24619 0.24944 0.25000 0.25215 0.25780 0.26479 0.26996 0.27687 0.29485 0.30401 0.31115 0.31498 0.31990 0.32075 0.32344 0.32533 0.32703 0.32786 0.32958 0.33109 0.33713 0.34041 0.34460 0.34507 0.34679 0.38523 0.39811 0.40891 0.43462 0.43538 0.45259 0.45363 0.45784 0.45995 0.46383 0.48193 0.54386 0.65733 0.78009 0.93214 RFO step: Lambda=-5.25987160D-08. 1 2 3 0.00218370 0.00000196 0.00000000 0.00000089 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.56423 3.56937 3.44221 2.39345 2.58409 2.77501 2.79381 2.48382 2.70556 2.61294 1.92517 1.92791 2.89583 2.10204 2.08261 2.90738 2.08398 2.08600 2.07947 2.07938 2.07901 2.07485 2.70707 2.68560 2.67455 2.87164 2.65866 2.06828 2.65646 2.06696 2.66369 2.06608 1.99454 2.14324 2.14445 1.99230 1.97740 2.12381 2.06913 2.07145 2.00926 1.92685 1.85152 1.86162 1.93059 1.88110 1.94174 1.89956 1.89147 1.92525 1.90530 1.89977 1.95713 1.84632 1.83307 1.92103 1.98172 1.91818 1.89722 1.84411 1.85440 1.97088 1.94592 1.94400 2.20273 1.99926 2.08118 2.07986 2.18091 2.02240 2.11864 2.06051 2.10378 2.09419 2.07953 2.10946 2.06583 2.11042 2.10688 2.08004 2.07836 2.12470 2.13801 2.13035 2.01088 -3.07813 0.01774 -2.14731 2.02724 -0.00618 1.04004 -1.06860 -3.10202 -1.40039 2.75791 0.69442 1.69158 -0.43331 -2.49680 -3.08994 0.42417 -2.71181 3.12012 -0.11504 0.18836 -3.04680 1.05458 3.10480 -1.01980 -3.08473 -1.03451 1.12407 -1.04366 1.00656 -3.11804 -3.08483 -1.04439 1.15990 -0.97495 1.06549 -3.01341 1.11175 -3.13100 -0.92670 -3.06580 0.08180 0.06994 -3.06564 3.09047 -0.02699 -0.04593 3.11980 -0.04658 3.10088 3.08953 -0.04619 -2.17908 1.05562 0.96835 -2.08013 -0.00246 -3.13255 3.11441 -0.01568 -3.13007 -0.00232 0.00555 3.13330 -3.12828 0.02715 0.00184 -3.12593 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 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-0.00036 -0.00030 -0.00030 0.00025 -0.00127 -0.00100 -0.00002 0.00014 -0.00010 0.00006 0.00062 0.00060 0.00066 0.00045 0.00043 0.00050 0.00048 0.00046 0.00052 0.00024 0.00026 0.00017 0.00013 0.00014 0.00005 0.00021 0.00023 0.00014 -0.00003 -0.00023 -0.00031 -0.00051 0.00000 -0.00007 0.00025 0.00018 0.00016 0.00014 0.00035 0.00032 0.00218 0.00202 0.00198 0.00182 -0.00004 -0.00006 0.00003 0.00002 -0.00003 0.00005 0.00000 0.00007 -0.00003 -0.00011 -0.00002 -0.00009 -0.00006 0.00009 -0.00003 0.00000 -0.00002 0.00003 -0.00005 -0.00003 0.00010 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00002 -0.00008 -0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00006 0.00007 0.00002 -0.00002 -0.00005 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00007 0.00009 -0.00003 0.00001 -0.00009 -0.00006 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00015 -0.00002 -0.00007 0.00008 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-0.00002 0.00010 0.00002 0.00014 -0.00003 -0.00015 0.00002 -0.00010 3.56419 3.56939 3.44216 2.39341 2.58405 2.77502 2.79379 2.48378 2.70564 2.61295 1.92516 1.92790 2.89583 2.10204 2.08264 2.90738 2.08401 2.08600 2.07949 2.07939 2.07901 2.07487 2.70705 2.68558 2.67455 2.87162 2.65866 2.06828 2.65644 2.06696 2.66367 2.06608 1.99457 2.14328 2.14440 1.99234 1.97750 2.12380 2.06915 2.07142 2.00921 1.92672 1.85162 1.86166 1.93064 1.88110 1.94176 1.89957 1.89147 1.92528 1.90527 1.89974 1.95709 1.84629 1.83309 1.92108 1.98172 1.91818 1.89713 1.84409 1.85437 1.97093 1.94597 1.94402 2.20276 1.99921 2.08120 2.07987 2.18092 2.02239 2.11863 2.06051 2.10379 2.09418 2.07955 2.10944 2.06583 2.11043 2.10687 2.08004 2.07835 2.12472 2.13800 2.13032 2.01092 -3.07895 0.01735 -2.14669 2.02795 -0.00544 1.04023 -1.06831 -3.10171 -1.40052 2.75772 0.69427 1.69191 -0.43303 -2.49648 -3.08921 0.42246 -2.71319 3.11983 -0.11537 0.18825 -3.04695 1.05503 3.10522 -1.01934 -3.08445 -1.03426 1.12436 -1.04334 1.00685 -3.11771 -3.08503 -1.04464 1.15976 -0.97510 1.06529 -3.01350 1.11157 -3.13123 -0.92683 -3.06587 0.08139 0.06953 -3.06640 3.09052 -0.02714 -0.04557 3.11995 -0.04640 3.10102 3.09004 -0.04573 -2.17687 1.05788 0.97022 -2.07822 -0.00254 -3.13268 3.11454 -0.01560 -3.13009 -0.00223 0.00557 3.13344 -3.12831 0.02700 0.00186 -3.12602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.008954 0.002184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110800e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 11 12 18 19 6 9 10 7 13 19 31 32 11 20 21 12 22 23 24 25 26 27 14 15 16 19 17 28 18 29 18 30 1.8861 1.8888 1.8215 1.2666 1.3674 1.4685 1.4784 1.3144 1.4317 1.3827 1.0188 1.0202 1.5324 1.1124 1.1021 1.5385 1.1028 1.1039 1.1004 1.1004 1.1002 1.098 1.4325 1.4212 1.4153 1.5196 1.4069 1.0945 1.4057 1.0938 1.4096 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 6 19 19 31 5 5 5 11 11 20 5 5 5 12 12 22 1 1 1 9 9 24 2 2 2 10 10 26 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 4 4 8 5 5 5 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 7 13 31 32 32 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 14 15 15 16 19 19 17 28 28 18 29 29 18 30 30 16 17 17 8 14 14 114.2785 122.7988 122.8681 114.1501 113.2964 121.6856 118.5526 118.6854 115.1224 110.4005 106.0845 106.6629 110.6147 107.7793 111.2536 108.837 108.3734 110.3085 109.1654 108.8486 112.1351 105.7863 105.0273 110.0671 113.544 109.9035 108.7027 105.6598 106.2491 112.923 111.493 111.3829 126.2073 114.549 119.243 119.1674 124.9569 115.8749 121.3891 118.0587 120.5376 119.9882 119.1481 120.8629 118.3631 120.9181 120.7154 119.1773 119.0814 121.7366 122.4989 122.06 115.2152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 6 6 6 10 10 10 6 6 6 9 9 9 5 6 6 31 31 32 32 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 15 15 7 7 14 14 13 13 19 19 13 13 16 16 13 13 28 28 14 14 29 29 15 15 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 13 13 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 7 7 11 20 21 11 20 21 12 22 23 12 22 23 13 14 15 4 14 4 14 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 16 19 16 19 17 28 17 28 18 29 18 29 4 8 4 8 18 30 18 30 3 17 3 17 3 16 3 -176.3638 1.0166 -123.032 116.1521 -0.354 59.5896 -61.2263 -177.7324 -80.2367 158.0163 39.7873 96.9201 -24.8269 -143.0559 -177.0407 24.3033 -155.375 178.7695 -6.5913 10.7921 -174.5687 60.4228 177.8919 -58.4304 -176.7421 -59.2729 64.4047 -59.7974 57.6718 -178.6506 -176.7478 -59.8392 66.4575 -55.8608 61.0479 -172.6554 63.6984 -179.3929 -53.0963 -175.6577 4.6869 4.007 -175.6484 177.0709 -1.5463 -2.6317 178.7511 -2.6689 177.6673 177.0172 -2.6466 -124.8521 60.4827 55.4823 -119.1829 -0.1408 -179.4816 178.4425 -0.8984 -179.3398 -0.1331 0.3181 179.5249 -179.2371 1.5554 0.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.50289999999984 AuxInfo=1/0/N:17,15,11,12,9,10,16,18,14,13,19,1,2,3,8,7,6,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.1/rA:32ClClClO1NN2N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;;s5;s5;s1s9;s2s10;s7;s13;s13;s14;s15;s3s16s17;s4s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818617 0.000000 8.623912 10.198609 0.000000 4.659234 7.853812 5.747212 0.000000 3.240767 4.028685 8.005210 4.246186 0.000000 3.296352 4.884763 6.707346 3.235849 1.330355 0.000000 4.197473 4.757626 5.933552 3.790275 2.241330 1.276557 0.000000 3.181481 7.957014 5.867649 2.275620 4.127944 3.113258 3.609129 0.000000 2.719977 4.977601 8.951268 4.353152 1.487121 2.365193 3.550110 4.219253 0.000000 4.171860 2.685866 8.731166 5.645018 1.490841 2.507754 2.808385 5.424357 2.566467 0.000000 1.788145 5.685755 9.594510 5.201268 2.513682 3.263397 4.330612 4.410827 1.527489 3.224822 0.000000 5.569767 1.789331 8.866718 6.080345 2.463322 3.233621 3.265130 6.343881 3.556435 1.529856 4.554472 0.000000 4.909488 6.038027 4.505951 3.394020 3.545176 2.316426 1.435963 3.304826 4.673002 4.243920 5.413803 4.569146 0.000000 4.903494 7.246177 3.991998 2.409813 4.201580 2.871933 2.547968 2.443147 4.985268 5.223000 5.675881 5.651668 1.409841 0.000000 6.129431 6.266396 3.985250 4.649268 4.614829 3.543237 2.379295 4.568421 5.896468 4.966061 6.613886 5.058553 1.414657 2.442827 0.000000 6.110003 8.433273 2.691971 3.180000 5.594253 4.265390 3.797814 3.304846 6.372119 6.558047 7.026382 6.892252 2.434285 1.401209 2.811900 0.000000 7.122707 7.600725 2.695522 5.090238 5.903312 4.736672 3.679978 5.077010 7.100146 6.346917 7.794860 6.408182 2.432876 2.814992 1.390829 2.442525 0.000000 7.096248 8.567839 1.722171 4.472250 6.292626 5.004707 4.212553 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5.361824 3.739264 4.216223 1.788889 0.000000 2.369998 6.452497 10.483362 5.735702 3.467422 4.231991 5.369508 5.038152 2.184974 4.164056 1.108570 5.390568 6.404487 6.538285 7.652450 7.862140 8.801792 8.875151 5.599283 2.474564 2.578744 3.712006 4.710379 0.000000 2.366445 5.177201 10.019573 6.071876 2.748916 3.666780 4.521249 5.154921 2.206745 2.921713 1.107029 4.347886 5.729684 6.208942 6.779270 7.563601 8.028704 8.352926 5.654632 2.628660 3.127328 2.384097 3.213199 1.793477 0.000000 5.848631 2.378060 9.296553 5.995845 2.699281 3.543171 3.835201 6.570996 3.451435 2.206448 4.657272 1.105538 5.064646 5.975268 5.686459 7.224913 6.982154 7.642244 5.985882 3.053752 4.051691 2.622987 3.120973 5.334585 4.619266 0.000000 5.933346 2.381398 7.982045 5.789155 2.815252 3.124023 2.785757 6.171491 4.126256 2.197198 5.195267 1.109994 3.897309 5.071464 4.187431 6.197748 5.492318 6.354367 5.511427 4.188949 4.677269 3.115881 2.491807 6.110987 5.081702 1.795073 0.000000 6.464095 5.569830 4.856035 5.500997 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22407 0.97360 1.01222 1.08309 0.91351 1.79064 1.79732 1.80073 0.22795 0.22776 0.22763 0.77295 0.85443 0.89631 0.68751 0.84823 0.92060 0.74381 1.22406 0.97365 1.01227 1.08144 0.92028 1.79592 1.80194 1.79075 0.22793 0.22751 0.22828 0.83621 0.91176 0.77103 0.80868 0.94832 0.70431 0.74381 1.22405 0.97433 1.00991 1.08766 0.92318 1.78314 1.80225 1.80365 0.22825 0.22759 0.22685 0.68137 0.91473 0.93935 0.52033 0.96157 0.95091 1.13244 0.85925 0.97129 0.83895 1.08731 1.12171 1.20321 0.37661 0.25232 0.37150 1.15927 0.83101 0.83313 0.69077 0.90036 1.18393 0.95942 0.00690 0.39691 0.12403 1.15988 0.83008 0.90403 0.81748 0.87748 0.85380 1.13455 -0.02356 0.25463 0.16107 1.15971 0.83022 0.87965 0.82869 0.92243 0.90927 1.08341 0.08426 0.29650 0.15513 1.15919 0.83122 0.83472 0.71453 1.13078 0.97640 1.02429 0.46035 0.17368 0.27761 1.17435 0.81422 0.73566 0.61507 0.91157 0.89256 0.82089 0.20329 0.08620 0.11264 1.17433 0.81424 0.73603 0.61956 0.91571 0.91351 0.80271 0.17081 0.13478 0.05580 1.17436 0.81418 0.73435 0.75080 0.82532 0.86537 0.94493 0.10122 0.12099 0.24440 1.17436 0.81414 0.73270 0.76888 0.90984 0.92333 0.79934 0.23230 0.16182 0.10300 1.17436 0.81390 0.76344 0.37723 0.83952 0.81525 0.93470 0.08258 0.21608 -0.03215 1.17427 0.81390 0.75715 0.37449 0.92289 0.79793 0.91254 -0.08416 0.21847 -0.14680 1.17437 0.81401 0.75627 0.53686 0.92910 0.75816 0.93425 0.03956 0.23248 0.16592 1.17434 0.81398 0.75097 0.53974 0.91845 0.78035 0.93535 0.04344 0.21694 0.14939 1.17435 0.81407 0.75263 0.51156 0.93149 0.77921 0.92275 0.02775 0.22294 0.05704 1.17437 0.81396 0.75447 0.60921 0.79501 0.84079 0.96511 -0.06240 0.24811 0.02565 1.17449 0.81382 0.79489 0.24503 0.77693 0.85406 0.87276 0.16508 0.04264 0.15158 0.50770 0.26302 0.49721 0.21443 0.50884 0.26197 0.50067 0.22956 0.50596 0.21605 0.50841 0.22537 0.50824 0.22569 0.50342 0.18962 0.51222 0.23158 0.51051 0.21311 0.51315 0.23024 0.49959 0.18857 0.49511 0.18609 -5.0124 2.2130 -0.3324 5.4892 -122.8788 -136.5589 -136.9103 2.9089 16.3288 -4.3680 9.2372 -4.4429 -4.7943 2.9089 16.3288 -4.3680 -58.2224 -26.7948 8.0743 5.2281 -4.6551 -51.6841 42.6467 12.3065 21.6845 -13.2790 -7672.6060 -722.7191 -3006.6804 -21.5183 451.8772 78.8711 285.4616 398.2524 294.4706 -1408.5878 -1805.9603 -658.5766 153.7753 53.2502 18.9476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.50289999999984 AuxInfo=1/0/N:17,15,11,12,9,10,16,18,14,13,19,1,2,3,8,7,6,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.1/rA:32ClClClO1NN2N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;;s5;s5;s1s9;s2s10;s7;s13;s13;s14;s15;s3s16s17;s4s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588410 0.000000 9.649626 10.223193 0.000000 5.006121 8.494202 5.619916 0.000000 3.277789 4.147848 8.095284 4.620451 0.000000 3.813098 4.958407 6.755307 3.538612 1.367443 0.000000 4.740623 4.671507 6.062216 4.123222 2.251263 1.314381 0.000000 3.652041 7.470161 6.182821 2.323343 3.849685 2.981458 3.339528 0.000000 2.843193 5.075699 9.011151 4.719047 1.468472 2.382776 3.567870 4.296222 0.000000 3.975218 2.792558 8.765089 5.953485 1.478420 2.499169 2.706474 4.865896 2.588163 0.000000 1.886110 5.614131 10.102140 5.506485 2.532867 3.543119 4.635422 4.689808 1.532405 3.202716 0.000000 5.425367 1.888829 8.953990 6.754413 2.490346 3.244870 3.195791 6.014239 3.468398 1.538520 4.364791 0.000000 5.612165 5.945583 4.638343 3.612093 3.537976 2.294755 1.431721 3.174542 4.675686 4.136748 5.760761 4.527294 0.000000 5.586609 7.221691 4.115586 2.440621 4.187423 2.842064 2.554404 2.451807 5.012486 5.101022 6.001354 5.690962 1.432518 0.000000 6.930793 6.131238 4.097453 4.820474 4.627147 3.525261 2.400051 4.472682 5.874931 4.916673 7.006569 4.973838 1.421160 2.461884 0.000000 6.899075 8.399231 2.791195 3.019649 5.578820 4.220429 3.810278 3.488954 6.375853 6.452621 7.383487 6.921260 2.455898 1.415312 2.817879 0.000000 8.021635 7.484781 2.792999 5.149088 5.921153 4.716324 3.717290 5.113331 7.079955 6.309608 8.222032 6.351802 2.466146 2.854722 1.406903 2.459176 0.000000 7.986255 8.497775 1.821541 4.383132 6.293030 4.966884 4.241858 4.693630 7.266971 6.945884 8.360839 7.184930 2.816869 2.442959 2.418770 1.405737 1.409567 0.000000 4.576076 7.652285 5.265358 1.266560 3.988216 2.814426 3.151738 1.382707 4.431350 5.156804 5.200606 6.027745 2.618361 1.519605 3.892740 2.487868 4.369965 3.796214 0.000000 3.803882 4.907605 9.634826 5.513401 2.128973 3.104087 4.190567 5.341510 1.112354 2.906985 2.136150 3.339360 5.335825 5.784411 6.410132 7.103708 7.630626 7.904788 5.327516 0.000000 3.037409 5.999067 8.486803 3.823784 2.065846 2.343590 3.653891 3.833950 1.102072 3.453647 2.179916 4.266840 4.478574 4.528079 5.766439 5.812955 6.830303 6.822041 3.768059 1.789008 0.000000 3.710438 2.929005 9.793140 6.620086 2.110621 3.356680 3.739658 5.421959 2.682981 1.102796 2.789700 2.181960 5.156448 6.017953 5.989396 7.401528 7.377545 7.971788 5.881922 2.909986 3.717143 0.000000 4.168023 2.986273 8.329939 5.992944 2.105483 2.675454 2.448154 4.593072 3.400862 1.103863 3.873800 2.168101 3.784409 4.818798 4.454111 6.119719 5.834652 6.527470 5.016549 3.914481 4.129086 1.794781 0.000000 2.428495 6.499141 10.796485 5.861201 3.464234 4.377244 5.564156 5.337881 2.171718 4.219454 1.100411 5.239997 6.610712 6.715665 7.894231 8.051242 9.059498 9.102945 5.774311 2.458965 2.504562 3.768037 4.955955 0.000000 2.417522 5.033829 10.733412 6.453908 2.849044 4.070543 4.974090 5.411867 2.214988 2.977948 1.100359 4.110801 6.235068 6.666072 7.372114 8.075114 8.665804 8.950582 6.013020 2.544135 3.119542 2.222122 3.648505 1.801701 0.000000 5.671749 2.428961 9.539259 7.010674 2.790530 3.660447 3.897886 6.543607 3.336833 2.212677 4.296981 1.100164 5.185783 6.238426 5.699993 7.466576 7.032873 7.793079 6.457677 2.860464 4.133786 2.569681 3.106939 4.995889 4.073427 0.000000 5.971900 2.435938 8.075781 6.480270 2.819904 3.099372 2.716989 5.889022 3.981835 2.193265 5.079515 1.097966 3.864232 5.135755 4.091246 6.245531 5.430143 6.352697 5.722266 3.939611 4.568551 3.099698 2.481194 5.965184 4.987315 1.815687 0.000000 7.223925 5.371946 4.970110 5.731072 4.655740 3.798710 2.553265 5.215061 6.007829 4.630577 7.135027 4.449273 2.163536 3.443337 1.094489 3.912105 2.177631 3.419879 4.774344 6.432234 6.083837 5.703843 4.135706 8.075578 7.351569 5.239993 3.491824 0.000000 7.191730 9.360323 2.928266 2.812513 6.258407 4.916911 4.711319 3.664135 6.877615 7.259106 7.803788 7.820781 3.444934 2.169675 3.911656 1.093787 3.450293 2.179443 2.644057 7.639340 6.185787 8.148970 6.969695 8.370590 8.585143 8.308889 7.205366 5.005847 0.000000 9.021346 7.871712 2.926905 6.221526 6.795296 5.661252 4.580156 6.176507 8.007675 7.035961 9.170993 6.916868 3.459089 3.947956 2.180693 3.448233 1.093323 2.180953 5.462341 8.495320 7.815352 8.113121 6.524547 10.032833 9.552789 7.614469 5.926122 2.524827 4.351688 0.000000 3.718134 6.959148 6.238605 3.239681 3.758110 2.982092 3.028258 1.018756 4.474309 4.496056 4.803681 5.682398 2.971151 2.618007 4.148533 3.689531 4.889618 4.684017 2.104648 5.526378 4.249400 5.062943 4.017226 5.602922 5.344715 6.354861 5.552363 4.773390 4.064010 5.892725 0.000000 3.103630 7.908612 7.070242 2.563246 4.106858 3.490446 4.103310 1.020207 4.232433 5.190432 4.356427 6.450354 4.119856 3.388947 5.458153 4.377732 6.118313 5.646618 2.073930 5.305629 3.718547 5.570022 5.032032 4.860326 5.149330 6.887148 6.472377 6.166527 4.397040 7.187635 1.753983 0.000000 0.3526784 0.1439229 0.1074259 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 57051 LenC2= 9716 LenP2D= 30054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2099.82773373335 -2099.37110746051 0.456626272836 -2099.83251308455 -0.461405624036 -2100.04336928948 -0.210856204932 -2100.05489626665 -0.011526977165 -2100.12995558700 -0.075059320356 -2100.13524179983 -0.005286212830 -2100.13616297711 -0.000921177281 -2100.13623779403 -0.000074816920 -2100.13624329877 -0.000005504733 -2100.13628618334 -0.000042884571 -2100.13628296325 0.000003220091 -2100.13628712510 -0.000004161855 -2100.13628704124 0.000000083865 -2100.13628718578 -0.000000144546 -2100.13628719516 -0.000000009373 -2100.13628719629 -0.000000001130 -2100.13628719649 -0.000000000207 -2100.13628719647 0.000000000020 -2100.13628720 19 2.093791771438e+03 -8.527354956644e+03 2.549175442288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97202541e+00 8.70645375e-01 -1.30759454e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021773732 0.025252101 -0.013447853 -0.021238192 0.004481938 0.031404561 0.046981826 -0.000314454 -0.001126188 -0.006124806 -0.066134373 -0.025504231 -0.030852358 0.006692953 -0.005886191 0.018201469 -0.010384835 -0.036785235 0.008512918 0.004543484 0.035869984 0.007241432 -0.005227959 0.006522262 0.001725333 -0.016688245 0.002621486 0.008514843 0.006497244 -0.001033775 -0.029778731 -0.012516291 0.006084297 0.021410182 -0.011430657 -0.017195303 -0.016580535 0.004353280 0.008156824 -0.002935634 0.000405394 -0.005705761 -0.005354630 0.000536606 0.002653915 -0.001247205 -0.001679456 -0.005843826 0.004482379 0.000911357 0.007550467 -0.023636736 0.000223325 0.002787808 -0.001963577 0.062510328 0.006596493 0.002159506 0.005504052 -0.000683194 -0.003583273 0.006465946 0.010854327 0.004456177 -0.004498650 -0.001737611 -0.000393301 -0.007342930 -0.003729437 0.002836097 -0.001333889 0.003159700 0.001566751 -0.003221034 -0.001198361 -0.000596930 0.003970056 -0.000872545 -0.005264843 0.003237516 -0.003634351 -0.002160819 0.000068334 -0.000558224 0.000137979 0.000186593 -0.000401212 0.001495459 0.000190057 0.001113026 0.003518494 0.009483209 0.007681761 -0.003303008 -0.004740998 -0.007713611 0.066134373 0.015300900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2100.16130514809 -2100.16142644712 -0.000121299022 -2100.16142615930 0.000000287815 -2100.16151283736 -0.000086678059 -2100.16151137233 0.000001465026 -2100.16151337734 -0.000002005011 -2100.16151327564 0.000000101702 -2100.16151355775 -0.000000282103 -2100.16151356231 -0.000000004561 -2100.16151356294 -0.000000000637 -2100.16151356303 -0.000000000084 -2100.16151356304 -0.000000000016 -2100.16151356 12 2.092917535294e+03 -8.454718295350e+03 2.513292142001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -100.711622 -100.706459 -100.700724 -18.732925 -14.094515 -14.087807 -14.041196 -14.019193 -10.009623 -9.987997 -9.978705 -9.974456 -9.972552 -9.968439 -9.960263 -9.937628 -9.930357 -9.928766 -9.926734 -9.190238 -9.185457 -9.179323 -7.016096 -7.011239 -7.005137 -7.002389 -7.002103 -6.997532 -6.997079 -6.991508 -6.991196 -1.006189 -0.944922 -0.882335 -0.827510 -0.817016 -0.797812 -0.788014 -0.770138 -0.723459 -0.716534 -0.708039 -0.672423 -0.624268 -0.606754 -0.598305 -0.559141 -0.545387 -0.527132 -0.506946 -0.489050 -0.486935 -0.461925 -0.449063 -0.442746 -0.441341 -0.431859 -0.416486 -0.404183 -0.401020 -0.391677 -0.386072 -0.374276 -0.365959 -0.362099 -0.358888 -0.356704 -0.349660 -0.341748 -0.337887 -0.329443 -0.300798 -0.279504 -0.276219 -0.272080 -0.270322 -0.265110 -0.252389 -0.249650 -0.227515 -0.218120 -0.205567 -0.200207 -0.102367 -0.064197 -0.053201 -0.041908 -0.035904 -0.020338 -0.005120 0.053179 0.063938 0.065143 0.067752 0.080741 0.084026 0.095215 0.097932 0.109155 0.113437 0.121851 0.133003 0.138222 0.142621 0.150498 0.152686 0.161823 0.170254 0.179027 0.184206 0.198841 0.214652 0.216608 0.224555 0.229009 0.238705 0.248902 0.254702 0.257288 0.262830 0.268291 0.277767 0.281213 0.285617 0.306340 0.313248 0.322931 0.336132 0.340196 0.347258 0.352938 0.358321 0.364956 0.371145 0.386225 0.389139 0.397379 0.397906 0.403718 0.408415 0.418327 0.427097 0.436149 0.437748 0.461248 0.471682 0.479320 0.488730 0.502232 0.520943 0.536690 0.548448 0.570265 0.580340 0.584315 0.603410 0.611127 0.615663 0.637951 0.649087 0.655874 0.664495 0.682412 0.688214 0.694234 0.703341 0.709059 0.722190 0.727888 0.737933 0.762947 0.783577 0.800912 0.809580 0.821750 0.841177 0.843246 0.871825 0.875838 0.883430 0.897172 0.905980 0.935440 0.937115 0.952977 0.970258 0.994949 1.010180 1.030234 1.044454 1.057799 1.069995 1.084710 1.091022 1.110653 1.121812 1.145437 1.154026 1.163591 1.193006 1.235462 1.280263 1.311696 1.336670 1.385055 1.413459 1.470521 1.506190 1.726260 5.872701 5.880594 5.893448 5.894741 5.901258 5.904090 5.906594 5.910631 5.918675 8.620680 8.642947 8.809631 22.262175 22.421721 22.466356 22.493857 22.546118 22.562128 22.572670 22.598815 22.652132 22.677606 22.765402 31.346223 31.444220 31.484822 31.550150 41.567293 217.491760 217.516182 217.712034 137.017166 137.016885 137.017156 29.117502 22.047005 22.046649 22.045218 22.045825 15.957366 15.958009 15.957774 15.956293 15.957967 15.957565 15.954673 15.953642 15.954762 15.953732 15.954344 21.398358 21.398120 21.398403 20.479609 20.479063 20.479781 20.497454 20.497907 20.497516 20.497689 20.497464 20.497898 2.065656 2.487486 1.950847 2.117764 1.885764 2.280228 2.283749 2.378525 2.173708 2.143212 1.666380 2.117294 1.993955 1.780427 1.643228 1.663782 1.642822 1.530946 1.423621 1.298355 1.426986 1.203984 1.350025 1.512038 1.250974 1.470002 1.599533 1.480252 1.300065 1.412689 1.399023 1.836413 1.637847 1.598694 1.773134 1.585374 1.508594 1.850019 1.730411 1.703628 1.759294 2.318870 2.309055 2.394928 2.316004 2.301895 1.826553 1.376445 2.033880 1.987710 1.989894 2.198009 2.062084 1.569294 2.410790 2.329919 2.073675 2.483636 2.264914 1.212549 1.782540 1.709740 1.206724 1.389798 1.663178 1.466969 1.608890 1.489029 1.249661 1.266200 1.283905 1.454874 1.466500 1.391774 1.413446 1.580842 1.584577 1.324968 1.883610 1.240564 2.073471 1.585584 1.535151 1.221313 1.685349 1.520330 1.391460 1.501397 1.508422 1.623607 1.540564 1.399231 1.662121 1.773002 1.895622 1.595289 1.475215 2.460330 2.249738 1.762746 1.863837 2.322646 2.021970 1.843751 2.031900 1.946240 2.037216 2.323033 1.971492 2.081085 2.121619 2.331903 2.419859 2.240228 2.129545 2.197612 2.403769 2.103982 2.526614 2.563501 2.715588 2.688420 2.561852 2.349882 2.382398 2.839239 2.863880 2.985869 2.600906 2.493191 2.729274 2.919453 2.968391 2.678079 2.778487 2.662368 2.691316 2.962357 2.801986 2.588167 2.830749 2.710964 2.786004 2.843839 2.677587 2.983244 2.798688 2.949818 2.812677 2.914900 2.752306 2.997454 2.960698 2.993251 3.067871 3.051326 3.006792 2.827753 2.726738 2.940651 2.796208 2.692827 3.372260 2.735336 2.845524 2.902275 2.745477 2.756148 3.026644 3.143146 2.821061 3.271943 3.494383 3.135293 3.121145 3.802558 4.064576 5.153595 16.518616 16.521955 16.520581 16.532816 16.553044 16.516030 16.578604 16.559728 16.519339 34.753845 34.760748 34.863247 57.411463 57.411000 57.407374 57.409830 57.399407 57.378939 57.402500 57.384266 57.398813 57.395668 57.383659 80.104915 80.075145 80.062597 80.046170 105.843365 561.688687 561.707590 561.927081 2.092917535294D+03 PT6817.600S 2018-04-10T05:34:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97389 1.01251 1.08278 0.92384 1.79725 1.79044 1.79967 0.22804 0.22868 0.22808 0.84973 0.76244 0.87851 0.86837 0.74026 0.92296 0.74383 1.22404 0.97396 1.01243 1.08267 0.92685 1.79841 1.79871 1.79021 0.22806 0.22802 0.22873 0.86382 0.86767 0.75899 0.88569 0.89721 0.73885 0.74383 1.22402 0.97464 1.01028 1.08903 0.92742 1.78208 1.80200 1.80341 0.22890 0.22790 0.22718 0.66049 0.90810 0.93256 0.56873 0.97045 0.96747 1.13253 0.85918 0.97358 0.86367 1.10647 1.13551 1.13219 0.40576 0.33898 0.30691 1.15927 0.83104 0.83311 0.68302 0.89746 1.14216 0.99989 0.02581 0.34057 0.17257 1.16013 0.82987 0.91978 0.86171 0.85528 0.88233 1.05384 0.00886 0.25510 0.16764 1.15982 0.83014 0.88689 0.84847 0.92859 0.92259 1.03132 0.09592 0.29826 0.16225 1.15915 0.83128 0.82933 0.71627 1.11621 1.00231 1.01861 0.42101 0.23085 0.26735 1.17430 0.81427 0.73826 0.59601 0.91721 0.88662 0.84345 0.14560 0.09709 0.10938 1.17430 0.81423 0.73853 0.60694 0.94176 0.90412 0.79882 0.16426 0.14246 0.02984 1.17446 0.81414 0.73531 0.76223 0.87220 0.79589 0.92031 0.14237 0.12191 0.21579 1.17447 0.81413 0.73652 0.76762 0.93008 0.88741 0.76636 0.26077 0.15164 0.09487 1.17438 0.81393 0.76358 0.37607 0.84215 0.80584 0.93165 0.06258 0.22302 -0.04850 1.17434 0.81392 0.75553 0.41644 0.91060 0.79816 0.89549 -0.08329 0.22771 -0.14282 1.17439 0.81403 0.75502 0.54729 0.91735 0.76063 0.93428 0.04676 0.23876 0.15292 1.17437 0.81398 0.75279 0.56154 0.91129 0.76382 0.94320 0.05848 0.21122 0.13411 1.17438 0.81410 0.75422 0.52449 0.91911 0.77122 0.92727 0.03389 0.22558 0.05849 1.17450 0.81397 0.74965 0.65416 0.75328 0.82569 0.95590 -0.04256 0.24850 -0.01605 1.17455 0.81396 0.79236 0.26306 0.77363 0.81942 0.88303 0.16378 0.06091 0.12708 0.50863 0.26532 0.50433 0.20905 0.51269 0.26223 0.50450 0.21914 0.50811 0.20971 0.51100 0.22503 0.51100 0.22977 0.50762 0.18619 0.51126 0.23641 0.50793 0.20585 0.51106 0.22881 0.49195 0.18200 0.48655 0.17658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl O N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.055321 -0.048151 -0.048475 -0.254773 -0.084908 0.005461 -0.164245 -0.592363 -0.322178 -0.315287 -0.554615 -0.583868 0.055292 0.233920 -0.341430 -0.324803 -0.202753 -0.117032 0.128231 0.226055 0.286623 0.225087 0.276362 0.282182 0.263966 0.259231 0.306190 0.252327 0.286224 0.260139 0.326043 0.336868 0.00000 -2.10152723e+00 2.59468087e-01 3.67175933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3415 0.6595 0.9333 5.4624 -127.6378 -132.2184 -145.5151 10.7002 17.2834 -5.4265 7.4859 2.9054 -10.3913 10.7002 17.2834 -5.4265 -70.4819 -39.3229 54.2688 8.6766 -37.5696 -34.6410 46.1678 -9.3114 15.6162 -17.9178 -8197.3236 -578.6514 -3356.6803 498.5576 315.7792 425.3733 199.1601 309.8012 156.7861 -1496.9845 -1960.6177 -635.2010 114.6158 2.7892 193.1589 0 -2100.1615136 8.072E-9 1.412E-5 5.5656172,2.1600767,-7.7256939,7.9553689,12.8497925,-4.0344514 C01 [X(C11H13Cl3N4O1)] -2.1015272 0.2594681 0.3671759 @ 0.000006713 -0.000005151 -0.000000856 -0.000004914 0.000015618 0.000010730 -0.000008858 -0.000005694 -0.000001087 -0.000000891 0.000005538 0.000017899 -0.000002255 0.000021532 0.000004772 -0.000019001 -0.000037515 0.000012284 -0.000016043 -0.000014047 0.000005237 -0.000018889 0.000005640 -0.000033259 0.000000192 0.000026176 -0.000025329 -0.000007131 -0.000008255 0.000008614 0.000005705 -0.000002211 0.000020955 0.000016217 -0.000014823 -0.000019798 0.000062007 0.000051870 0.000012820 -0.000018499 -0.000017324 -0.000023597 -0.000012138 -0.000019679 -0.000008763 0.000018240 -0.000005347 0.000008296 0.000001865 -0.000004312 -0.000009653 -0.000004237 -0.000001146 -0.000007697 0.000006130 -0.000020155 0.000021109 0.000001198 -0.000000202 0.000011308 0.000000532 -0.000007545 -0.000002455 -0.000000459 0.000010198 -0.000004750 0.000001424 0.000003906 0.000001227 -0.000004355 0.000003359 -0.000003245 -0.000003857 0.000004748 0.000002366 -0.000005179 0.000007207 0.000010039 0.000001669 0.000004657 0.000006421 0.000002752 0.000003705 -0.000001068 -0.000008737 -0.000000614 -0.000006044 0.000003043 -0.000000335 -0.000004943 -0.000000203 -0.000001830 -0.000003881 0.000007961 0.000002029 0.000002347 310.50289999999984 AuxInfo=1/0/N:17,15,11,12,9,10,16,18,14,13,19,1,2,3,8,7,6,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.1/rA:32ClClClO1NN2N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;;s5;s5;s1s9;s2s10;s7;s13;s13;s14;s15;s3s16s17;s4s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292272 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13Cl3N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.50289999999984 0 1 AuxInfo=1/0/N:17,15,11,12,9,10,16,18,14,13,19,1,2,3,8,7,6,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.1/rA:32ClClClO1NN2N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;;s5;s5;s1s9;s2s10;s7;s13;s13;s14;s15;s3s16s17;s4s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31932.inp" -scrdir="/scratch/" chk=000292272-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 000292272 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 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000056 0.139419 0.030038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.156609e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.3471627592 240 544 240 83 83 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.50289999999984 AuxInfo=1/0/N:17,15,11,12,9,10,16,18,14,13,19,1,2,3,8,7,6,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.1/rA:32ClClClO1NN2N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;;s5;s5;s1s9;s2s10;s7;s13;s13;s14;s15;s3s16s17;s4s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588410 0.000000 9.649626 10.223193 0.000000 5.006122 8.494201 5.619916 0.000000 3.277789 4.147848 8.095283 4.620451 0.000000 3.813098 4.958406 6.755307 3.538612 1.367442 0.000000 4.740623 4.671507 6.062216 4.123222 2.251263 1.314382 0.000000 3.652041 7.470160 6.182821 2.323343 3.849684 2.981457 3.339527 0.000000 2.843193 5.075699 9.011151 4.719047 1.468472 2.382775 3.567870 4.296221 0.000000 3.975218 2.792558 8.765089 5.953484 1.478419 2.499169 2.706474 4.865896 2.588162 0.000000 1.886109 5.614130 10.102140 5.506486 2.532867 3.543119 4.635422 4.689808 1.532405 3.202715 0.000000 5.425367 1.888828 8.953990 6.754413 2.490346 3.244871 3.195792 6.014239 3.468398 1.538521 4.364791 0.000000 5.612166 5.945583 4.638343 3.612092 3.537976 2.294756 1.431721 3.174542 4.675686 4.136748 5.760761 4.527295 0.000000 5.586610 7.221691 4.115586 2.440621 4.187423 2.842064 2.554403 2.451807 5.012485 5.101021 6.001354 5.690962 1.432517 0.000000 6.930793 6.131238 4.097453 4.820473 4.627147 3.525261 2.400050 4.472682 5.874930 4.916673 7.006569 4.973838 1.421160 2.461884 0.000000 6.899075 8.399231 2.791195 3.019649 5.578820 4.220430 3.810278 3.488955 6.375852 6.452620 7.383487 6.921260 2.455897 1.415313 2.817878 0.000000 8.021635 7.484781 2.792999 5.149087 5.921153 4.716324 3.717289 5.113331 7.079954 6.309607 8.222032 6.351802 2.466145 2.854722 1.406902 2.459176 0.000000 7.986256 8.497775 1.821540 4.383132 6.293030 4.966885 4.241858 4.693630 7.266971 6.945884 8.360839 7.184931 2.816869 2.442959 2.418770 1.405736 1.409567 0.000000 4.576076 7.652285 5.265357 1.266560 3.988216 2.814426 3.151738 1.382707 4.431350 5.156804 5.200607 6.027746 2.618360 1.519605 3.892739 2.487868 4.369965 3.796214 0.000000 3.803882 4.907604 9.634827 5.513401 2.128973 3.104087 4.190567 5.341509 1.112355 2.906985 2.136150 3.339360 5.335826 5.784411 6.410133 7.103708 7.630626 7.904788 5.327517 0.000000 3.037409 5.999066 8.486802 3.823784 2.065847 2.343589 3.653891 3.833949 1.102072 3.453647 2.179917 4.266840 4.478574 4.528079 5.766438 5.812954 6.830302 6.822041 3.768059 1.789009 0.000000 3.710439 2.929005 9.793140 6.620087 2.110621 3.356680 3.739658 5.421959 2.682981 1.102796 2.789700 2.181960 5.156449 6.017953 5.989396 7.401529 7.377544 7.971788 5.881922 2.909986 3.717143 0.000000 4.168023 2.986273 8.329938 5.992944 2.105483 2.675455 2.448153 4.593072 3.400862 1.103863 3.873800 2.168100 3.784409 4.818798 4.454111 6.119719 5.834651 6.527470 5.016550 3.914481 4.129086 1.794781 0.000000 2.428495 6.499141 10.796485 5.861201 3.464235 4.377244 5.564157 5.337881 2.171718 4.219454 1.100411 5.239998 6.610713 6.715665 7.894231 8.051242 9.059498 9.102946 5.774311 2.458965 2.504562 3.768037 4.955955 0.000000 2.417523 5.033828 10.733412 6.453908 2.849043 4.070542 4.974090 5.411867 2.214987 2.977947 1.100359 4.110800 6.235068 6.666072 7.372114 8.075114 8.665804 8.950582 6.013020 2.544134 3.119543 2.222122 3.648505 1.801701 0.000000 5.671749 2.428961 9.539258 7.010673 2.790530 3.660447 3.897886 6.543606 3.336833 2.212677 4.296981 1.100163 5.185783 6.238426 5.699992 7.466575 7.032872 7.793079 6.457677 2.860464 4.133786 2.569681 3.106939 4.995889 4.073426 0.000000 5.971900 2.435938 8.075780 6.480269 2.819904 3.099372 2.716988 5.889021 3.981834 2.193265 5.079515 1.097966 3.864232 5.135755 4.091246 6.245531 5.430143 6.352697 5.722266 3.939612 4.568551 3.099698 2.481194 5.965184 4.987314 1.815687 0.000000 7.223924 5.371946 4.970110 5.731071 4.655739 3.798710 2.553265 5.215061 6.007828 4.630577 7.135027 4.449273 2.163536 3.443337 1.094489 3.912105 2.177630 3.419879 4.774343 6.432234 6.083837 5.703843 4.135705 8.075578 7.351568 5.239992 3.491824 0.000000 7.191731 9.360323 2.928266 2.812513 6.258407 4.916911 4.711318 3.664135 6.877614 7.259106 7.803788 7.820781 3.444933 2.169675 3.911655 1.093786 3.450293 2.179443 2.644056 7.639341 6.185786 8.148970 6.969695 8.370590 8.585143 8.308888 7.205366 5.005846 0.000000 9.021346 7.871711 2.926905 6.221525 6.795296 5.661252 4.580155 6.176507 8.007674 7.035960 9.170993 6.916868 3.459089 3.947956 2.180693 3.448232 1.093323 2.180952 5.462341 8.495320 7.815352 8.113120 6.524547 10.032833 9.552788 7.614468 5.926121 2.524827 4.351688 0.000000 3.718135 6.959148 6.238605 3.239681 3.758110 2.982092 3.028257 1.018756 4.474309 4.496056 4.803682 5.682398 2.971151 2.618007 4.148532 3.689531 4.889617 4.684016 2.104648 5.526378 4.249400 5.062944 4.017226 5.602923 5.344716 6.354861 5.552362 4.773389 4.064010 5.892725 0.000000 3.103631 7.908612 7.070242 2.563245 4.106858 3.490446 4.103309 1.020207 4.232433 5.190432 4.356428 6.450354 4.119856 3.388947 5.458153 4.377731 6.118313 5.646617 2.073929 5.305629 3.718546 5.570023 5.032033 4.860326 5.149331 6.887148 6.472376 6.166527 4.397039 7.187634 1.753983 0.000000 C11H13Cl3N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.50289999999984 AuxInfo=1/0/N:17,15,11,12,9,10,16,18,14,13,19,1,2,3,8,7,6,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.1/rA:32ClClClO1NN2N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;;s5;s5;s1s9;s2s10;s7;s13;s13;s14;s15;s3s16s17;s4s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3526784 0.1439229 0.1074259 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= 11628 NPrTT= 57051 LenC2= 9716 LenP2D= 30054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2099.85619417614 -2099.28630157825 0.569892597893 -2099.81314824775 -0.526846669500 -2100.08801386051 -0.274865612767 -2100.07747667151 0.010537189006 -2100.12558826818 -0.048111596673 -2100.16087020387 -0.035281935693 -2100.16138631344 -0.000516109571 -2100.16154700342 -0.000160689976 -2100.16156104663 -0.000014043205 -2100.16148120954 0.000079837083 -2100.16148004587 0.000001163674 -2100.16148169375 -0.000001647882 -2100.16148188394 -0.000000190194 -2100.16148197006 -0.000000086113 -2100.16148197778 -0.000000007728 -2100.16148197901 -0.000000001226 -2100.16148197908 -0.000000000074 -2100.16148197908 0.000000000003 -2100.16148197910 -0.000000000014 -2100.16148198 20 2.092917729455e+03 -8.454718839946e+03 2.513292465752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205996. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.32D-14 1.01D-09 XBig12= 8.32D+02 1.71D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.32D-14 1.01D-09 XBig12= 2.79D+02 2.40D+00. 96 vectors produced by pass 2 Test12= 1.32D-14 1.01D-09 XBig12= 1.06D+00 1.46D-01. 96 vectors produced by pass 3 Test12= 1.32D-14 1.01D-09 XBig12= 1.30D-03 3.80D-03. 83 vectors produced by pass 4 Test12= 1.32D-14 1.01D-09 XBig12= 2.89D-07 4.58D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.01D-09 XBig12= 3.26D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.01D-09 XBig12= 5.34D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.395 4.948 185.285 -4.397 -10.935 112.397 549.890 19.733 339.930 -14.851 -44.973 215.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2480.200S 2018-04-10T05:45:11.000+02:00 -100.71163 -100.70646 -100.70072 -18.73293 -14.09451 -14.08781 -14.04119 -14.01920 -10.00962 -9.98800 -9.97870 -9.97445 -9.97254 -9.96843 -9.96026 -9.93761 -9.93035 -9.92876 -9.92673 -9.19024 -9.18546 -9.17932 -7.01610 -7.01124 -7.00513 -7.00239 -7.00211 -6.99754 -6.99708 -6.99150 -6.99119 -1.00618 -0.94493 -0.88233 -0.82751 -0.81701 -0.79781 -0.78801 -0.77014 -0.72346 -0.71653 -0.70804 -0.67242 -0.62427 -0.60675 -0.59830 -0.55914 -0.54539 -0.52713 -0.50694 -0.48905 -0.48694 -0.46192 -0.44906 -0.44274 -0.44134 -0.43186 -0.41649 -0.40418 -0.40102 -0.39167 -0.38607 -0.37427 -0.36596 -0.36210 -0.35889 -0.35670 -0.34966 -0.34175 -0.33789 -0.32944 -0.30080 -0.27949 -0.27624 -0.27208 -0.27031 -0.26510 -0.25239 -0.24965 -0.22752 -0.21812 -0.20557 -0.20021 -0.10237 -0.06420 -0.05320 -0.04190 -0.03590 -0.02034 -0.00512 0.05317 0.06394 0.06516 0.06775 0.08074 0.08403 0.09523 0.09794 0.10916 0.11345 0.12185 0.13300 0.13823 0.14262 0.15050 0.15269 0.16183 0.17026 0.17905 0.18421 0.19886 0.21466 0.21661 0.22458 0.22899 0.23872 0.24895 0.25475 0.25729 0.26287 0.26833 0.27780 0.28124 0.28565 0.30629 0.31326 0.32294 0.33612 0.34020 0.34727 0.35295 0.35833 0.36497 0.37114 0.38623 0.38919 0.39739 0.39795 0.40373 0.40849 0.41831 0.42713 0.43619 0.43778 0.46131 0.47167 0.47936 0.48877 0.50226 0.52095 0.53669 0.54844 0.57024 0.58035 0.58434 0.60344 0.61114 0.61564 0.63796 0.64911 0.65587 0.66447 0.68241 0.68820 0.69421 0.70333 0.70906 0.72219 0.72790 0.73793 0.76294 0.78359 0.80093 0.80960 0.82175 0.84119 0.84325 0.87183 0.87585 0.88343 0.89716 0.90600 0.93546 0.93716 0.95297 0.97028 0.99494 1.01020 1.03025 1.04446 1.05781 1.07000 1.08470 1.09108 1.11066 1.12184 1.14545 1.15406 1.16360 1.19308 1.23549 1.28028 1.31170 1.33667 1.38508 1.41349 1.47054 1.50624 1.72624 5.87269 5.88055 5.89347 5.89477 5.90127 5.90407 5.90659 5.91062 5.91863 8.62068 8.64295 8.80963 22.26218 22.42173 22.46637 22.49386 22.54612 22.56214 22.57268 22.59883 22.65214 22.67761 22.76541 31.34623 31.44421 31.48482 31.55016 41.56728 217.49176 217.51618 217.71203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl O N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.055196 -0.048160 -0.048480 -0.254786 -0.084995 0.005379 -0.164238 -0.592467 -0.321831 -0.315258 -0.554885 -0.583914 0.055387 0.234271 -0.341575 -0.325082 -0.202799 -0.116974 0.128268 0.226001 0.286551 0.225083 0.276313 0.282194 0.264014 0.259241 0.306199 0.252377 0.286272 0.260162 0.326059 0.336870 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 18 19 Cl Cl Cl O N N N N C C C C C C C C C C C -0.055196 -0.048160 -0.048480 -0.254786 -0.084995 0.005379 -0.164238 0.070462 0.190721 0.186137 -0.008677 -0.018474 0.055387 0.234271 -0.089198 -0.038810 0.057363 -0.116974 0.128268 0.00000 -2.12733866e+00 2.89294759e-01 -8.82188167e-02 3.03394910e+02 4.94831118e+00 1.85284790e+02 -4.39717172e+00 -1.09351720e+01 1.12396815e+02 -5.9308 -1.7843 -0.0011 0.0008 0.0020 6.7001 16.5554 27.7980 32.5694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4650 27.7912 32.5433 39.4966 51.6527 55.1637 81.6957 93.8999 119.6655 127.3913 138.7171 162.5564 192.9139 227.4369 246.1045 258.6408 283.2669 300.9510 335.6178 374.4615 383.3660 395.2526 413.0966 449.2564 480.9435 519.3177 535.6391 552.4894 580.0767 583.5528 600.5678 614.6821 661.9281 683.6206 705.6210 752.5727 758.1422 766.1662 821.2927 833.2068 889.9259 898.4382 908.7580 947.4412 960.7555 1005.8714 1026.7786 1043.6437 1059.4844 1076.6812 1091.5466 1109.6701 1125.1810 1140.5610 1195.1929 1210.8664 1252.7504 1253.6979 1266.4313 1274.0897 1311.1033 1321.8380 1337.6409 1348.8885 1363.3444 1372.9863 1383.4836 1396.9310 1438.6840 1446.8214 1451.7164 1454.2655 1458.1276 1552.9566 1587.7493 1597.0800 1629.7873 2948.0241 3027.6996 3058.8272 3066.9412 3088.2390 3095.0563 3138.6779 3154.8434 3159.2349 3169.0174 3179.4862 3514.9758 3668.1754 8.9892 14.1585 12.8024 10.7636 6.6700 8.0284 2.6579 4.5029 4.5855 5.9693 5.1169 7.1818 5.5668 5.1583 5.6956 2.9084 4.7325 6.2224 6.4910 3.3124 4.3228 3.8971 5.8985 4.8879 2.2010 1.7091 2.8000 2.3608 2.3172 2.9009 5.1686 4.5100 5.3149 6.0966 4.9116 2.5748 2.2481 2.3804 3.9174 1.4695 2.1019 1.4718 4.2919 1.8635 1.3496 1.6807 2.3389 4.6292 1.9154 2.1435 3.5642 1.7072 1.3857 1.4491 2.6443 1.4305 1.3629 1.2735 1.5627 1.4993 1.4726 3.5273 2.2156 1.2902 4.1843 1.6206 3.1104 4.3717 1.1089 1.1343 1.2425 1.9588 1.1133 7.6292 2.2579 5.1674 2.1734 1.0692 1.0587 1.0587 1.0575 1.0914 1.1039 1.1096 1.0887 1.1111 1.0927 1.0971 1.0452 1.1039 0.0014 0.0064 0.0080 0.0099 0.0105 0.0144 0.0105 0.0234 0.0387 0.0571 0.0580 0.1118 0.1221 0.1572 0.2032 0.1146 0.2237 0.3320 0.4308 0.2737 0.3743 0.3587 0.5931 0.5812 0.3000 0.2716 0.4733 0.4246 0.4594 0.5820 1.0984 1.0040 1.3720 1.6787 1.4408 0.8592 0.7613 0.8233 1.5569 0.6011 0.9808 0.7000 2.0883 0.9856 0.7340 1.0019 1.4528 2.9707 1.2668 1.4640 2.5021 1.2386 1.0337 1.1106 2.2256 1.2357 1.2602 1.1793 1.4767 1.4340 1.4914 3.6311 2.3358 1.3831 4.5823 1.7999 3.5076 5.0264 1.3522 1.3990 1.5428 2.4407 1.3947 10.8405 3.3536 7.7656 3.4013 5.4751 5.7182 5.8361 5.8608 6.1330 6.2304 6.4401 6.3842 6.5341 6.4656 6.5345 7.6084 8.7513 2.8251 1.0587 2.6632 0.1004 6.1890 1.5697 4.2995 2.8308 5.5759 0.1363 1.3446 2.5181 5.7562 4.6133 7.1658 5.6072 3.9226 6.3459 1.4287 3.1942 3.0416 3.0129 2.0525 8.0108 0.5404 31.7597 73.9018 105.3344 125.7178 56.3808 7.9909 8.7777 13.4186 77.8557 21.1915 22.0307 4.7372 11.0011 24.0963 49.3331 12.7130 13.7036 30.8091 11.0798 1.4149 41.6166 31.5327 4.2375 2.9985 7.9709 27.5022 181.5274 14.0246 2.6179 0.4109 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