Gaussian 09 GINC-KIMIK2029 CBGUSER 000234968 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.7488999999998 0 1 AuxInfo=1/0/N:20,19,18,15,16,13,14,10,9,8,12,17,11,1,5,6,7,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31ClSSNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4;s2s4s5;s3s7s9;s10;s10;s13;s14;s1s6s7;s15s16;s2;s3;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24877.inp" -scrdir="/scratch/" chk=000234968.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 000234968 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 35 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 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 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 13 13 14 14 15 15 16 16 18 19 19 19 20 20 20 17 11 19 12 20 8 10 11 9 11 8 17 12 17 9 12 13 14 15 21 16 22 18 23 18 24 25 26 27 28 29 30 31 1.7164 1.7401 1.8007 1.7379 1.799 1.4056 1.4415 1.4297 1.4026 1.3407 1.371 1.3571 1.3509 1.3827 1.4513 1.4126 1.4048 1.4041 1.3964 1.092 1.3971 1.0906 1.399 1.0903 1.3987 1.0901 1.0891 1.0997 1.0977 1.1003 1.0995 1.0994 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 8 10 9 8 12 4 4 6 5 5 8 4 4 13 2 2 4 3 3 7 10 10 15 10 10 16 13 13 18 14 14 18 1 1 6 15 15 16 2 2 2 26 26 27 3 3 3 29 29 30 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 10 11 11 11 17 17 6 9 9 8 12 12 13 14 14 4 5 5 7 9 9 15 21 21 16 22 22 18 23 23 18 24 24 6 7 7 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.4171 104.4788 126.6011 105.3332 128.064 105.5539 113.2418 118.1832 129.9786 106.042 123.9793 109.7778 133.6496 116.5722 119.0609 119.5988 121.3386 120.6782 126.0052 113.288 120.0789 119.5579 120.3631 118.8642 120.6028 120.5235 118.7707 121.2014 120.0215 120.4197 119.5362 120.044 120.5006 119.5115 119.9867 116.6932 115.6486 127.6579 120.0909 119.9436 119.9644 111.9191 108.0186 111.9669 108.8949 107.0996 108.8725 111.9905 112.0028 108.0535 106.9052 108.9094 108.9097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 12 12 12 10 10 11 11 8 8 11 11 8 8 10 10 11 11 9 9 17 17 8 8 17 17 12 12 4 4 6 6 5 5 8 8 4 4 14 14 4 4 13 13 10 10 21 21 10 10 22 22 13 13 23 23 14 14 24 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 19 19 19 12 12 20 20 20 8 8 8 8 10 10 10 10 11 11 11 11 9 9 11 11 8 8 17 17 12 12 17 17 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 5 26 27 28 7 9 29 30 31 6 9 6 9 13 14 13 14 2 5 2 5 8 12 2 4 4 9 1 7 3 9 1 6 5 12 5 12 3 7 3 7 15 21 15 21 16 22 16 22 18 23 18 23 18 24 18 24 16 25 16 25 15 25 15 25 175.5109 -2.4108 -61.755 178.3801 58.514 0.0998 -179.919 59.9716 -60.1226 179.9205 -1.2953 178.8526 179.1501 -0.7019 45.4716 -134.0526 -135.074 45.4017 -177.5579 0.6117 2.8963 -178.934 -0.2363 179.9922 177.8228 -0.2313 179.6352 -0.5362 179.9992 0.1913 179.8687 -0.1123 -179.6811 0.1285 0.6076 -179.5773 -179.2557 0.5594 -0.4214 179.5597 179.819 -0.1999 179.4179 -1.6957 -1.0664 177.82 -179.0477 1.874 1.4392 -177.6391 -0.0132 179.8773 -178.9005 0.99 -0.7387 179.6503 178.3508 -1.2602 0.6942 -179.6921 -179.1956 0.4181 -0.3107 -179.9243 179.2984 -0.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59103 LenC2= 10054 LenP2D= 31000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.50D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00383 0.01150 0.01185 0.01194 0.01356 0.01623 0.01658 0.01731 0.01806 0.01857 0.01995 0.02063 0.02078 0.02099 0.02103 0.02104 0.02111 0.02112 0.02116 0.02120 0.02256 0.02886 0.05834 0.09914 0.10015 0.10434 0.10453 0.10669 0.15844 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16021 0.16182 0.18089 0.20801 0.22006 0.22009 0.23554 0.24992 0.24998 0.24999 0.25000 0.25000 0.25024 0.25033 0.25105 0.25517 0.25862 0.26150 0.26482 0.30527 0.31488 0.32004 0.33660 0.33721 0.33740 0.33807 0.33955 0.34047 0.34581 0.34758 0.34785 0.34828 0.34923 0.35421 0.39535 0.40825 0.41607 0.41837 0.42370 0.42636 0.44677 0.45312 0.45757 0.45882 0.46414 0.48607 0.49927 0.52261 0.54372 0.55386 RFO step: Lambda=-4.72136209D-07. 1 2 3 0.00115112 0.00000112 0.00000000 0.00000069 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.43382 3.40045 3.56367 3.41003 3.55847 2.65722 2.72607 2.68314 2.64862 2.54112 2.56640 2.55335 2.58156 2.55778 2.70315 2.67989 2.67346 2.67394 2.66589 2.06556 2.66728 2.06854 2.67250 2.06919 2.67149 2.06931 2.06953 2.07517 2.07994 2.07503 2.07568 2.07569 2.08032 1.70706 1.74483 2.20475 1.83990 2.23854 1.82562 1.94998 2.06303 2.23965 1.84658 2.19691 1.93344 2.32512 2.02462 2.08285 2.09284 2.10736 2.13142 2.17172 1.97917 2.09560 2.10699 2.08060 2.08252 2.09373 2.10683 2.08364 2.09880 2.10066 2.10184 2.08450 2.09684 2.10018 2.08526 2.09766 2.01690 2.01506 2.25122 2.09058 2.09647 2.09611 1.90914 1.83331 1.90908 1.94462 1.92079 1.94465 1.91521 1.91542 1.83553 1.91622 1.93995 1.94001 3.04893 -0.04454 -1.05621 3.13787 1.04877 0.00142 -3.14054 1.05255 -1.05453 3.14051 -0.00305 3.12905 3.13961 -0.01148 0.80426 -2.31985 -2.33864 0.82043 -3.08898 0.00936 0.05370 -3.13114 -0.00488 3.13810 3.09436 -0.00282 3.13025 -0.00007 3.13733 0.00114 -3.13970 0.00226 -3.13850 -0.00230 0.01056 -3.13216 -3.14023 0.00024 -0.00242 3.13880 3.14061 -0.00135 -3.13335 -0.00653 -0.00938 3.11744 -3.13649 0.01862 0.02283 -3.10525 -0.00870 3.13605 -3.13541 0.00934 -0.01829 3.13749 3.10977 -0.01763 0.01313 -3.13574 -3.13164 0.00268 0.00052 -3.13380 3.12781 -0.00650 -0.00003 -0.00001 0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00017 -0.00003 -0.00001 0.00000 0.00002 0.00016 -0.00005 -0.00009 0.00004 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00006 -0.00002 0.00008 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00004 0.00007 -0.00008 0.00001 -0.00001 0.00003 -0.00002 0.00010 -0.00006 -0.00005 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00006 0.00002 0.00011 -0.00007 -0.00002 -0.00002 -0.00010 0.00008 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00034 0.00053 0.00008 0.00069 0.00011 0.00012 -0.00012 -0.00001 0.00002 0.00001 0.00003 -0.00007 -0.00001 0.00007 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00012 0.00000 -0.00003 0.00003 -0.00012 0.00005 0.00008 -0.00001 -0.00008 0.00009 0.00013 0.00001 -0.00013 -0.00003 0.00007 -0.00004 0.00007 -0.00018 0.00011 -0.00008 0.00002 0.00006 0.00002 -0.00004 0.00003 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00009 0.00005 -0.00015 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00002 -0.00006 0.00003 -0.00007 0.00000 0.00000 0.00002 0.00004 -0.00004 -0.00004 -0.00006 0.00003 -0.00004 -0.00002 0.00003 0.00008 0.00008 -0.00009 -0.00014 -0.00011 -0.00009 0.00035 -0.00003 0.00041 0.00041 0.00064 0.00033 0.00057 -0.00018 -0.00028 -0.00012 -0.00021 0.00026 -0.00007 -0.00008 0.00001 0.00061 0.00009 0.00077 -0.00054 -0.00013 -0.00013 -0.00073 0.00058 -0.00043 -0.00017 -0.00001 0.00026 0.00011 0.00011 -0.00023 -0.00023 0.00003 0.00020 -0.00020 -0.00003 -0.00007 -0.00011 0.00016 0.00013 0.00013 0.00005 -0.00004 -0.00012 -0.00005 -0.00007 -0.00002 -0.00004 -0.00002 -0.00010 0.00006 -0.00002 -0.00002 0.00006 0.00000 0.00008 -0.00069 -0.00089 -0.00016 -0.00129 -0.00024 -0.00023 0.00026 0.00038 -0.00012 0.00000 -0.00010 0.00013 0.00025 -0.00023 -0.00026 0.00010 0.00006 0.00002 0.00002 -0.00006 0.00000 0.00003 0.00005 0.00003 0.00003 0.00004 0.00004 0.00003 0.00009 0.00003 0.00004 0.00004 0.00011 0.00009 0.00023 -0.00018 0.00001 0.00018 0.00020 -0.00009 -0.00005 -0.00009 0.00017 -0.00007 -0.00006 -0.00024 0.00029 0.00004 -0.00005 0.00000 0.00015 0.00006 -0.00030 0.00019 0.00009 -0.00028 -0.00001 0.00007 -0.00005 0.00000 0.00012 -0.00012 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00011 -0.00008 0.00020 -0.00002 0.00005 -0.00002 -0.00009 0.00003 -0.00015 0.00010 -0.00006 0.00016 -0.00004 -0.00006 0.00003 -0.00010 0.00008 0.00009 -0.00149 0.00094 -0.00014 -0.00022 -0.00036 -0.00001 0.00061 0.00007 0.00026 0.00017 0.00011 0.00113 0.00028 0.00129 -0.00042 0.00010 -0.00062 -0.00011 0.00126 -0.00092 0.00142 -0.00075 0.00075 -0.00006 -0.00212 0.00011 0.00134 0.00014 0.00166 -0.00092 0.00009 -0.00052 -0.00143 0.00116 -0.00131 -0.00066 -0.00033 0.00033 0.00011 0.00072 -0.00073 -0.00012 0.00024 0.00018 -0.00028 -0.00034 -0.00028 0.00003 0.00024 0.00056 0.00009 0.00015 0.00016 0.00021 -0.00002 0.00015 -0.00033 -0.00017 0.00012 -0.00002 0.00007 -0.00007 -0.00016 -0.00002 -0.00033 -0.00018 -0.00036 -0.00036 -0.00008 -0.00060 -0.00013 -0.00011 0.00014 0.00037 -0.00010 0.00000 -0.00007 0.00006 0.00023 -0.00016 -0.00027 0.00010 0.00004 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00005 0.00002 0.00002 0.00003 0.00003 0.00001 0.00008 0.00001 0.00002 0.00002 0.00009 0.00003 0.00011 -0.00019 -0.00002 0.00021 0.00008 -0.00004 0.00003 -0.00010 0.00009 0.00002 0.00007 -0.00023 0.00016 0.00001 0.00002 -0.00004 0.00022 -0.00012 -0.00019 0.00011 0.00011 -0.00022 0.00000 0.00002 -0.00003 0.00003 0.00008 -0.00012 0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00004 0.00005 -0.00001 -0.00006 0.00008 -0.00012 0.00005 -0.00004 0.00009 -0.00004 -0.00005 0.00006 -0.00006 0.00005 0.00005 -0.00155 0.00097 -0.00018 -0.00024 -0.00033 0.00007 0.00069 -0.00001 0.00011 0.00005 0.00003 0.00148 0.00025 0.00170 -0.00001 0.00074 -0.00029 0.00046 0.00107 -0.00120 0.00130 -0.00096 0.00102 -0.00013 -0.00220 0.00012 0.00196 0.00023 0.00243 -0.00146 -0.00004 -0.00065 -0.00216 0.00173 -0.00175 -0.00082 -0.00034 0.00058 0.00022 0.00084 -0.00097 -0.00035 0.00027 0.00038 -0.00048 -0.00038 -0.00035 -0.00007 0.00040 0.00069 0.00023 0.00020 0.00012 0.00009 -0.00007 0.00007 -0.00035 -0.00021 0.00010 -0.00012 0.00013 -0.00009 -0.00018 0.00004 -0.00033 -0.00011 3.43346 3.40008 3.56359 3.40943 3.55834 2.65711 2.72621 2.68351 2.64852 2.54112 2.56633 2.55341 2.58180 2.55763 2.70288 2.67998 2.67350 2.67397 2.66590 2.06553 2.66728 2.06856 2.67255 2.06921 2.67151 2.06934 2.06956 2.07518 2.08002 2.07504 2.07570 2.07571 2.08042 1.70709 1.74494 2.20457 1.83988 2.23874 1.82570 1.94995 2.06305 2.23955 1.84667 2.19694 1.93351 2.32489 2.02478 2.08286 2.09286 2.10732 2.13164 2.17160 1.97897 2.09571 2.10709 2.08038 2.08253 2.09376 2.10681 2.08367 2.09888 2.10055 2.10187 2.08444 2.09687 2.10019 2.08525 2.09766 2.01688 2.01503 2.25127 2.09054 2.09652 2.09610 1.90908 1.83338 1.90896 1.94466 1.92076 1.94474 1.91517 1.91537 1.83558 1.91616 1.94000 1.94005 3.04737 -0.04357 -1.05639 3.13763 1.04843 0.00149 -3.13985 1.05254 -1.05442 3.14057 -0.00302 3.13053 3.13986 -0.00978 0.80425 -2.31912 -2.33893 0.82089 -3.08791 0.00816 0.05501 -3.13210 -0.00386 3.13797 3.09216 -0.00270 3.13220 0.00016 3.13976 -0.00033 -3.13974 0.00161 -3.14066 -0.00057 0.00881 -3.13298 -3.14057 0.00082 -0.00220 3.13964 3.13964 -0.00170 -3.13308 -0.00615 -0.00987 3.11706 -3.13685 0.01854 0.02323 -3.10456 -0.00848 3.13625 -3.13529 0.00943 -0.01836 3.13757 3.10942 -0.01784 0.01323 -3.13586 -3.13151 0.00259 0.00034 -3.13376 3.12749 -0.00661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000034 0.005586 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.051208e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 13 13 14 14 15 15 16 16 18 19 19 19 20 20 20 17 11 19 12 20 8 10 11 9 11 8 17 12 17 9 12 13 14 15 21 16 22 18 23 18 24 25 26 27 28 29 30 31 1.8171 1.7994 1.8858 1.8045 1.8831 1.4061 1.4426 1.4199 1.4016 1.3447 1.3581 1.3512 1.3661 1.3535 1.4304 1.4181 1.4147 1.415 1.4107 1.093 1.4115 1.0946 1.4142 1.095 1.4137 1.095 1.0951 1.0981 1.1007 1.0981 1.0984 1.0984 1.1009 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 11 12 8 8 10 9 8 12 4 4 6 5 5 8 4 4 13 2 2 4 3 3 7 10 10 15 10 10 16 13 13 18 14 14 18 1 1 6 15 15 16 2 2 2 26 26 27 3 3 3 29 29 30 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 10 11 11 11 17 17 6 9 9 8 12 12 13 14 14 4 5 5 7 9 9 15 21 21 16 22 22 18 23 23 18 24 24 6 7 7 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 97.8075 99.9713 126.323 105.4183 128.2587 104.6003 111.7259 118.2026 128.3224 105.8012 125.8739 110.7779 133.2196 116.0024 119.3385 119.9109 120.7429 122.1213 124.4304 113.3979 120.069 120.7214 119.2095 119.3198 119.962 120.7127 119.3839 120.2525 120.3591 120.4267 119.4328 120.1403 120.3313 119.4766 120.1871 115.5597 115.4542 128.9855 119.7813 120.119 120.0984 109.3856 105.0407 109.3822 111.4184 110.0534 111.4203 109.7334 109.7456 105.1681 109.7911 111.151 111.1542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 19 19 11 11 11 20 20 12 12 12 10 10 11 11 8 8 11 11 8 8 10 10 11 11 9 9 17 17 8 8 17 17 12 12 4 4 6 6 5 5 8 8 4 4 14 14 4 4 13 13 10 10 21 21 10 10 22 22 13 13 23 23 14 14 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 19 19 19 12 12 20 20 20 8 8 8 8 10 10 10 10 11 11 11 11 9 9 11 11 8 8 17 17 12 12 17 17 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 5 26 27 28 7 9 29 30 31 6 9 6 9 13 14 13 14 2 5 2 5 8 12 2 4 4 9 1 7 3 9 1 6 5 12 5 12 3 7 3 7 15 21 15 21 16 22 16 22 18 23 18 23 18 24 18 24 16 25 16 25 15 25 15 174.6908 -2.5518 -60.5164 179.7869 60.0898 0.0816 -179.9396 60.3067 -60.4202 179.9382 -0.1745 179.2812 179.8865 -0.6577 46.0808 -132.9179 -133.9942 47.0072 -176.9857 0.5363 3.0769 -179.4011 -0.2794 179.7999 177.2938 -0.1617 179.3498 -0.0039 179.7556 0.0652 -179.8914 0.1294 -179.8227 -0.1321 0.605 -179.4593 -179.9219 0.0138 -0.1389 179.8402 179.9436 -0.0773 -179.5277 -0.3741 -0.5377 178.616 -179.7078 1.0667 1.3078 -177.9176 -0.4986 179.6822 -179.6457 0.5351 -1.0482 179.7652 178.1765 -1.0102 0.7524 -179.6645 -179.4297 0.1534 0.0297 -179.5535 179.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.7488999999998 AuxInfo=1/0/N:20,19,18,15,16,13,14,10,9,8,12,17,11,1,5,6,7,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31ClSSNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4;s2s4s5;s3s7s9;s10;s10;s13;s14;s1s6s7;s15s16;s2;s3;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.781869 0.000000 5.298163 5.997373 0.000000 5.133173 2.758712 5.001535 0.000000 5.811486 2.751070 3.275976 2.314555 0.000000 2.623099 5.215529 4.590073 2.516297 3.644606 0.000000 2.629162 6.253037 2.683026 4.128465 3.760412 2.458946 0.000000 3.863507 3.919534 4.051578 1.405614 2.334771 1.371008 2.747845 0.000000 4.433400 3.887851 2.727219 2.282391 1.402650 2.491956 2.397857 1.451255 0.000000 5.675247 3.227221 6.417582 1.441453 3.703105 3.147845 5.253185 2.543551 3.690519 0.000000 6.103573 1.740089 4.562505 1.429679 1.340726 3.605733 4.520134 2.254446 2.184834 2.581264 0.000000 3.890361 5.254389 1.737881 3.597638 2.588079 2.852225 1.350937 2.436320 1.412601 4.933330 3.584090 0.000000 5.415889 4.398081 7.079558 2.453211 4.693386 3.205914 5.531846 3.100078 4.420533 1.404753 3.709915 5.481029 0.000000 6.817963 3.187296 7.320300 2.459395 4.395534 4.338495 6.365489 3.676790 4.651827 1.404099 3.150648 5.949742 2.448776 0.000000 6.401963 5.277231 8.465694 3.726644 5.996704 4.433940 6.837465 4.455133 5.793182 2.411912 4.905859 6.853901 1.396446 2.809321 0.000000 7.617129 4.327133 8.666971 3.730420 5.768244 5.305164 7.523554 4.871243 5.970443 2.410788 4.500631 7.231874 2.807432 1.397147 2.424056 0.000000 1.716425 6.170151 3.959561 3.646290 4.095807 1.357112 1.382688 2.278127 2.718011 4.473290 4.457625 2.345479 4.527489 5.637390 5.739307 6.644173 0.000000 7.439854 5.247935 9.175020 4.224444 6.449122 5.348700 7.731126 5.188434 6.451780 2.783042 5.226877 7.623659 2.426056 2.427402 1.399029 1.398750 6.691873 0.000000 8.714826 1.800666 5.735811 4.132381 2.992885 6.324300 6.747144 4.955780 4.385666 4.919426 2.760037 5.526135 6.058918 4.950844 7.026799 6.103701 7.015563 7.045954 0.000000 5.120712 7.723634 1.799022 6.387846 4.975245 5.325183 2.921473 5.211826 4.140672 7.728280 6.193180 2.796441 8.207135 8.719007 9.571203 10.010988 4.291506 10.395129 7.533770 0.000000 4.717079 4.889285 6.675716 2.680228 4.679621 2.736368 4.961294 2.883725 4.180760 2.174341 3.937425 5.054579 1.092029 3.437394 2.166015 3.899269 3.927689 3.417959 6.390874 7.660851 0.000000 7.261743 2.772901 7.132305 2.700370 4.147664 4.764123 6.504635 3.913457 4.615187 2.178872 2.962639 5.930332 3.440149 1.090600 3.899615 2.160126 5.959094 3.414134 4.395089 8.615388 4.342669 0.000000 6.562473 6.246773 9.108859 4.604355 6.834581 4.922074 7.308922 5.154160 6.516369 3.401545 5.817658 7.465805 2.154096 3.899625 1.090346 3.412093 6.134163 2.161849 7.959737 10.096018 2.488658 4.989822 0.000000 8.566441 4.773621 9.440195 4.610081 6.475686 6.271240 8.423763 5.785741 6.795543 3.400228 5.202525 8.075847 3.897503 2.154248 3.411516 1.090089 7.587622 2.160773 6.464805 10.828901 4.989298 2.479869 4.311714 0.000000 8.286253 6.199952 10.258277 5.313558 7.530774 6.337338 8.752154 6.256869 7.537046 3.872174 6.293903 8.693081 3.410986 3.412264 2.159779 2.159750 7.662662 1.089140 7.986954 11.454683 4.315412 4.310081 2.488578 2.487563 0.000000 8.604617 2.435194 5.364698 4.351541 2.948793 6.334508 6.538345 4.995138 4.281085 5.265862 2.995300 5.294901 6.249723 5.550769 7.303230 6.717232 6.910887 7.506645 1.099709 7.133106 6.408457 5.154113 8.150314 7.197817 8.469596 0.000000 9.762430 2.381225 6.789691 5.016653 4.083154 7.321141 7.840605 5.960672 5.470493 5.607416 3.721054 6.623629 6.734159 5.438169 7.560886 6.441598 8.073122 7.431942 1.097722 8.587489 7.157355 4.833031 8.498190 6.658407 8.290025 1.787792 0.000000 8.633345 2.436242 5.279511 4.366894 2.875243 6.362810 6.523095 5.004525 4.247013 5.302383 2.967712 5.253948 6.537502 5.304483 7.568285 6.541639 6.924353 7.570962 1.100283 7.064858 6.857185 4.609326 8.538571 6.865853 8.540702 1.769615 1.788009 0.000000 4.750356 8.072673 2.434491 6.533080 5.345009 5.238369 2.847780 5.293313 4.384210 7.805908 6.483076 3.025086 8.288527 8.742496 9.608610 10.001547 4.118735 10.393644 8.023997 1.099505 7.783147 8.628392 10.136154 10.792043 11.432643 7.751818 9.087382 7.492152 0.000000 4.747047 8.061480 2.434612 6.539077 5.344503 5.239407 2.848800 5.296933 4.386180 7.818245 6.484619 3.026546 8.116327 8.930756 9.465314 10.166999 4.119069 10.408814 7.981848 1.099448 7.444512 8.956014 9.883698 11.054724 11.448022 7.494391 9.047458 7.644619 1.766561 0.000000 6.191962 8.362988 2.379824 7.285651 5.654789 6.390135 4.011351 6.184979 5.007237 8.664335 6.939577 3.748752 9.200845 9.609699 10.576980 10.932500 5.385690 11.372070 7.958097 1.097140 8.672277 9.436256 11.123522 11.719762 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97470 1.00920 1.09912 0.89388 1.80345 1.78398 1.80115 0.22653 0.22809 0.22749 0.94081 0.69215 0.90248 0.91597 0.54216 0.93251 0.74102 1.22739 0.97728 1.00727 1.09148 0.78271 1.79779 1.78920 1.81046 0.21043 0.21148 0.20880 0.70011 0.59388 0.85632 0.52804 0.23356 0.90092 0.74102 1.22737 0.97744 1.00729 1.08750 0.80873 1.78938 1.79882 1.80921 0.21162 0.21038 0.20904 0.59380 0.71153 0.83973 0.22817 0.54006 0.87122 1.15918 0.83099 0.82211 0.75385 0.98262 0.96456 1.14163 0.12750 0.06717 0.42489 1.15975 0.83030 0.88125 0.76801 0.94640 1.06787 0.91002 -0.06248 0.19268 0.29187 1.15970 0.83037 0.88163 0.73249 1.03612 1.00850 0.89617 0.04017 0.07048 0.28310 1.15969 0.83037 0.87737 0.74222 1.11111 0.93445 0.89975 0.18842 -0.11304 0.29513 1.17430 0.81404 0.76628 0.27566 0.84805 0.89353 0.83601 0.07294 0.01067 0.20538 1.17424 0.81396 0.75555 0.34971 0.91997 0.84802 0.85811 -0.18799 0.10910 0.21264 1.17435 0.81409 0.76357 0.31775 0.79759 0.87752 0.91474 -0.07633 0.05130 -0.08185 1.17435 0.81409 0.77393 0.50033 0.89747 0.82593 0.85397 0.11709 0.06597 0.24044 1.17430 0.81388 0.74920 0.70352 0.92371 0.88674 0.80034 0.11361 0.01725 0.25080 1.17435 0.81403 0.75633 0.53568 0.92640 0.83304 0.87059 0.09551 0.14909 0.19603 1.17434 0.81405 0.75419 0.53278 0.91094 0.85174 0.87318 0.06369 0.21647 0.17313 1.17439 0.81411 0.75684 0.51959 0.90306 0.84058 0.87753 -0.00061 0.20399 0.12691 1.17438 0.81413 0.75662 0.51612 0.91105 0.82914 0.88175 0.06986 0.12152 0.14070 1.17432 0.81426 0.76998 0.51413 0.88083 0.84452 0.83982 0.31875 0.03200 0.22610 1.17439 0.81414 0.75693 0.52481 0.92782 0.82949 0.86212 0.14998 0.14143 0.05987 1.17418 0.81435 0.72721 0.81381 0.92499 0.83670 0.97689 0.16807 0.14256 0.26450 1.17418 0.81435 0.72669 0.80943 0.84957 0.92335 0.96867 0.16053 0.17282 0.26533 0.51178 0.21495 0.51386 0.21465 0.51716 0.24463 0.51770 0.24558 0.51800 0.24424 0.50429 0.20874 0.50515 0.24428 0.50343 0.20584 0.50456 0.21073 0.50462 0.21102 0.50593 0.24167 -2.1680 2.7206 -0.4260 3.5048 -116.5775 -133.9097 -134.8085 3.2872 2.3581 -2.9895 11.8544 -5.4778 -6.3766 3.2872 2.3581 -2.9895 -65.1068 27.4305 -110.0739 -70.0313 -39.0621 -39.8947 -41.8693 -23.9825 -41.6027 18.5184 -5790.9169 -3207.4072 -491.2558 366.4348 -206.6598 66.4922 227.6870 -345.1209 247.4293 -1783.6460 -1203.8271 -681.1995 55.4368 -149.1075 52.7381 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 0 311.7488999999998 AuxInfo=1/0/N:20,19,18,15,16,13,14,10,9,8,12,17,11,1,5,6,7,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31ClSSNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4;s2s4s5;s3s7s9;s10;s10;s13;s14;s1s6s7;s15s16;s2;s3;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.899483 0.000000 5.425830 6.094617 0.000000 5.175936 2.823291 5.062442 0.000000 5.891607 2.789701 3.342071 2.310980 0.000000 2.691865 5.255344 4.657583 2.487955 3.637285 0.000000 2.692209 6.297260 2.755501 4.098762 3.764359 2.441069 0.000000 3.920906 3.981345 4.105099 1.406140 2.330895 1.358083 2.713522 0.000000 4.514760 3.929071 2.807490 2.262479 1.401587 2.483419 2.401706 1.430444 0.000000 5.683292 3.293981 6.477266 1.442572 3.702429 3.104269 5.210187 2.541910 3.669845 0.000000 6.160344 1.799439 4.631455 1.419858 1.344702 3.580506 4.507174 2.248296 2.173210 2.575581 0.000000 3.977548 5.297790 1.804509 3.582399 2.588012 2.853325 1.366105 2.415771 1.418134 4.914383 3.578288 0.000000 5.416081 4.461142 7.140920 2.466252 4.698110 3.179516 5.491254 3.111120 4.408081 1.414735 3.709982 5.467952 0.000000 6.813597 3.275298 7.397511 2.473646 4.416943 4.292795 6.330271 3.683341 4.647074 1.414988 3.169745 5.944189 2.459733 0.000000 6.374238 5.360759 8.539432 3.754625 6.020384 4.407421 6.797775 4.475263 5.793644 2.438492 4.926957 6.850019 1.410726 2.828925 0.000000 7.600064 4.422046 8.756546 3.760731 5.804388 5.269485 7.493925 4.892103 5.978881 2.440144 4.534613 7.237520 2.830900 1.411461 2.446346 0.000000 1.817100 6.198901 4.006840 3.607701 4.075874 1.351174 1.353520 2.242448 2.698199 4.424001 4.423446 2.333655 4.491373 5.587266 5.702441 6.602494 0.000000 7.411205 5.346668 9.265585 4.262324 6.488972 5.321054 7.700260 5.216173 6.464178 2.819768 5.264406 7.631537 2.451724 2.450727 1.414228 1.413691 6.655919 0.000000 8.743107 1.885814 5.648182 4.160547 2.917173 6.291263 6.668314 4.935071 4.312888 5.001546 2.777811 5.428832 6.134171 5.103773 7.155228 6.292916 6.941825 7.225788 0.000000 5.081812 7.850817 1.883063 6.406599 5.062575 5.296283 2.894228 5.202124 4.195130 7.728708 6.261658 2.824701 8.187204 8.744285 9.552228 10.035596 4.228975 10.401494 7.521875 0.000000 4.746279 4.929935 6.724781 2.685474 4.668994 2.738553 4.927063 2.896833 4.162952 2.177343 3.921439 5.038710 1.093047 3.447024 2.181740 3.923870 3.912946 3.445627 6.412420 7.624976 0.000000 7.259459 2.857542 7.201994 2.703137 4.162841 4.711755 6.466506 3.909444 4.603641 2.181988 2.977075 5.918300 3.450324 1.094623 3.923249 2.179950 5.901440 3.443802 4.556070 8.651297 4.348814 0.000000 6.525340 6.327232 9.176008 4.633100 6.855863 4.904023 7.266454 5.175514 6.515921 3.429498 5.837394 7.459495 2.169616 3.923856 1.094966 3.440111 6.102429 2.180386 8.078506 10.058215 2.507104 5.018091 0.000000 8.543576 4.870429 9.531660 4.641328 6.515957 6.233585 8.393953 5.806312 6.805902 3.431232 5.241763 8.082486 3.925910 2.170804 3.440556 1.095030 7.543134 2.180457 6.682972 10.861149 5.018848 2.503604 4.348067 0.000000 8.246690 6.305457 10.353194 5.357470 7.577779 6.313338 8.721882 6.289297 7.554605 3.914915 6.339329 8.704579 3.443033 3.442330 2.180308 2.179604 7.628739 1.095147 8.188804 11.458744 4.350587 4.348132 2.513574 2.513510 0.000000 8.535091 2.477283 5.217090 4.288733 2.809533 6.204322 6.374140 4.878561 4.127533 5.252610 2.942323 5.118852 6.222753 5.617192 7.332039 6.821759 6.742238 7.595091 1.098131 7.064884 6.321999 5.235981 8.166164 7.339089 8.582190 0.000000 9.799027 2.417646 6.695159 5.050727 4.010116 7.297132 7.766053 5.948065 5.401848 5.704140 3.732898 6.529340 6.824007 5.616067 7.712921 6.666098 8.007192 7.644789 1.100656 8.574990 7.187400 5.021907 8.640445 6.922517 8.531371 1.816613 0.000000 8.607403 2.477186 5.175983 4.331438 2.771195 6.270368 6.406465 4.926578 4.136689 5.310463 2.938186 5.124433 6.543864 5.374021 7.620436 6.644676 6.798495 7.667142 1.098059 7.046881 6.821159 4.687940 8.583907 6.996278 8.657240 1.799600 1.816574 0.000000 4.671711 8.119138 2.479750 6.472900 5.355091 5.147302 2.778159 5.213385 4.368108 7.725555 6.468973 2.998916 8.196809 8.677116 9.513087 9.933771 4.008826 10.313353 7.943490 1.098403 7.689068 8.570491 10.028381 10.727105 11.348561 7.615609 9.010624 7.396237 0.000000 4.671033 8.106395 2.479919 6.478719 5.355931 5.149777 2.778900 5.215667 4.369764 7.735575 6.471881 3.000155 8.011480 8.872345 9.359441 10.106151 4.010997 10.327895 7.895370 1.098407 7.325720 8.910366 9.759097 11.002046 11.364059 7.344942 8.958594 7.556459 1.797221 0.000000 6.150205 8.510699 2.417150 7.319511 5.756142 6.367638 3.986852 6.184617 5.067951 8.682465 7.027438 3.772573 9.195551 9.657838 10.574879 10.980926 5.327071 11.399625 7.963112 1.100858 8.645725 9.497276 11.099884 11.778435 12.467368 7.469613 8.968729 7.433483 1.814109 1.814147 0.000000 0.3381235 0.1892774 0.1244481 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= 235 235 235 235 235 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 11935 NPrTT= 59103 LenC2= 10037 LenP2D= 30948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.07D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1975.60685325833 -1975.55891785468 0.047935403652 -1975.86601249547 -0.307094640795 -1975.82154147453 0.044471020939 -1975.94635938592 -0.124817911386 -1975.95624519231 -0.009885806393 -1975.95699106668 -0.000745874370 -1975.95719012800 -0.000199061322 -1975.95720601980 -0.000015891797 -1975.95724527440 -0.000039254595 -1975.95724468996 0.000000584434 -1975.95724552961 -0.000000839645 -1975.95724585167 -0.000000322060 -1975.95724592191 -0.000000070245 -1975.95724592460 -0.000000002689 -1975.95724592482 -0.000000000218 -1975.95724592482 -0.000000000004 -1975.95724592486 -0.000000000033 -1975.95724592 18 1.969874627237e+03 -8.360015846403e+03 2.563988060746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.52963690e-01 1.07036663e+00 -1.67602294e-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 17 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008208838 -0.039655010 0.006585995 -0.037383418 -0.000330367 -0.003814448 0.003620170 0.042931183 -0.005877338 0.006729954 -0.000459093 -0.000007039 0.005259597 0.002197913 0.000218067 -0.005620318 0.008016503 -0.002159086 -0.011153493 -0.022157152 0.002429367 0.021546560 -0.000499493 0.002729117 -0.025446024 -0.006672360 -0.000860881 0.011713928 0.004682280 0.001376030 0.015384804 -0.020595395 0.002728119 -0.014029103 -0.007954815 -0.000026000 0.006980403 -0.001465737 0.005337927 0.002632508 0.003167760 -0.004350264 -0.002495807 -0.007587755 0.007009999 -0.006949058 0.003380443 -0.007571098 -0.000912218 0.049507762 -0.007481186 -0.010341849 -0.003911324 -0.000229803 0.025067457 0.022196329 0.001283966 0.020009024 -0.024917607 0.005122228 0.001051062 0.000979782 0.000155096 0.001689944 0.001309435 -0.000946679 -0.000832464 -0.002114687 0.002237908 -0.002052788 0.000867842 -0.002643733 -0.003889699 -0.001551613 -0.000191052 -0.000752793 -0.001566523 0.001633330 -0.004440656 -0.000976180 -0.000473439 -0.000748246 -0.002004544 -0.001268539 -0.001159592 0.000108849 -0.001843181 -0.001406176 0.000580174 0.001573540 -0.000280549 0.004493399 -0.000676924 0.049507762 0.011956910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1975.97277241565 -1975.97279058004 -0.000018164395 -1975.97279006599 0.000000514055 -1975.97279095758 -0.000000891599 -1975.97279100428 -0.000000046695 -1975.97279102743 -0.000000023153 -1975.97279102826 -0.000000000822 -1975.97279102858 -0.000000000324 -1975.97279102861 -0.000000000034 -1975.97279103 9 1.969211922293e+03 -8.328852923311e+03 2.548781053001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -100.701637 -88.122451 -88.108379 -14.091162 -14.029819 -14.025069 -14.018349 -10.025675 -10.012957 -10.000235 -9.995697 -9.972988 -9.961071 -9.935212 -9.927662 -9.924838 -9.924658 -9.924554 -9.923382 -9.922828 -9.180673 -7.723540 -7.709376 -7.006709 -6.993049 -6.991739 -5.747022 -5.741328 -5.732791 -5.732566 -5.726890 -5.719305 -0.979343 -0.932923 -0.865990 -0.840873 -0.789861 -0.785271 -0.756683 -0.736443 -0.703188 -0.696156 -0.693427 -0.645797 -0.618430 -0.602815 -0.591438 -0.572796 -0.563685 -0.527683 -0.518034 -0.486259 -0.480004 -0.453804 -0.448524 -0.421892 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0.608736 0.612574 0.624479 0.634228 0.643059 0.654969 0.661272 0.685714 0.689109 0.696954 0.705731 0.714685 0.722755 0.730022 0.748598 0.770386 0.790632 0.803209 0.830117 0.839559 0.866283 0.878434 0.893958 0.900677 0.917310 0.931031 0.944948 0.959151 0.981284 1.018563 1.027257 1.028004 1.064705 1.069116 1.073973 1.087749 1.088964 1.103747 1.120249 1.149621 1.164676 1.186660 1.194133 1.205435 1.240444 1.322615 1.408892 1.422912 1.436952 1.475950 1.520039 5.106104 5.106919 5.120223 5.129060 5.216081 5.216792 5.878272 5.902594 5.908979 7.399897 7.500858 8.845671 22.287144 22.376993 22.420637 22.465417 22.515122 22.534849 22.541472 22.543119 22.577333 22.614223 22.654909 22.708070 22.753931 31.483174 31.507352 31.517664 31.555775 191.654870 191.769439 217.751249 137.016792 121.096027 121.096024 22.044544 22.045348 22.045238 22.046179 15.957168 15.955309 15.952638 15.954660 15.956648 15.951259 15.956170 15.954507 15.954278 15.955987 15.956233 15.955723 15.956197 21.398068 18.392701 18.392816 20.478491 20.497089 20.498476 17.452386 17.460991 17.473137 17.452833 17.461678 17.472454 1.787302 1.879334 1.992302 2.064205 1.825001 2.139807 2.172226 2.141584 1.878451 1.642193 1.869554 1.616172 1.751750 1.821059 1.746113 2.015466 1.656183 1.613385 1.735503 1.810519 1.420429 1.456139 1.195458 1.589782 1.438471 1.420359 1.367278 1.115666 1.648018 1.214434 1.092473 1.212140 1.451628 1.453426 1.105686 1.427811 1.345243 1.436330 1.804098 1.918334 1.685755 2.040769 1.539651 2.346815 1.986229 2.018048 1.174927 1.628241 1.781956 2.021131 1.873076 1.892138 1.678684 1.419300 1.837059 2.611812 2.123963 2.105127 2.240173 2.569515 2.494913 1.996796 1.671362 1.859405 1.280811 1.203275 1.177948 1.777017 1.243121 1.375652 1.867008 1.558396 1.088442 1.376747 0.941301 2.018298 1.589372 1.907902 1.195207 2.116768 1.545935 1.342704 1.396364 1.566073 1.322829 1.292582 1.302284 1.425778 1.560168 1.486754 1.527279 1.306958 1.435769 1.902422 1.551306 1.346645 1.519233 1.444942 1.551043 1.797437 1.913445 1.776949 1.924624 2.124761 1.841877 1.687365 1.925031 2.005713 1.985516 2.335287 1.687998 1.842993 1.928381 2.458143 2.156391 2.006780 1.781620 2.247535 2.429414 1.832844 2.251161 2.319024 2.633737 2.545848 3.476380 2.340768 3.086563 2.617649 2.480897 2.424666 2.356952 3.094079 2.829870 1.939581 2.151235 2.149197 2.703406 2.532295 2.707860 2.415230 2.818278 2.209358 2.378514 2.495110 2.979614 2.502500 2.607371 2.540328 2.515691 2.613573 2.579420 2.723578 2.805295 2.729700 2.834295 2.959728 2.981069 2.934716 2.920805 2.691953 2.899195 2.781361 3.049636 2.546198 2.535518 2.792535 2.793264 2.908084 2.698072 3.293262 3.115858 3.100050 2.771478 2.808078 2.812867 2.655495 2.757577 4.017720 4.157362 4.070572 3.101286 4.219064 13.842811 13.839592 13.882257 13.880367 13.876182 13.874856 16.518208 16.515976 16.583689 29.771355 29.817182 34.875880 57.407125 57.405563 57.402850 57.399279 57.407438 57.392877 57.405672 57.392907 57.404110 57.392742 57.396335 57.394806 57.381823 80.070815 80.071593 80.069077 80.068487 495.230698 495.355517 561.964420 1.969211922293D+03 PT2120.900S 2017-12-18T02:34:42.000+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 29 30 31 Cl S S N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.058489 0.331876 0.337686 -0.274493 0.014333 0.061279 0.074533 0.103159 0.146709 0.447270 -0.263576 -0.433360 -0.351056 -0.364501 -0.216382 -0.215277 -0.414713 -0.240989 -0.843261 -0.864924 0.273272 0.271485 0.238217 0.236729 0.237758 0.286965 0.250574 0.290728 0.284713 0.284361 0.252399 0.00000 -14.02507 -14.01835 -10.02568 -10.01296 -10.00023 -9.99570 -9.97299 -9.96107 -9.93521 -9.92766 -9.92484 -9.92466 -9.92455 -9.92338 -9.92283 -9.18067 -7.72354 -7.70938 -7.00671 -6.99305 -6.99174 -5.74702 -5.74133 -5.73279 -5.73257 -5.72689 -5.71931 -0.97934 -0.93292 -0.86599 -0.84087 -0.78986 -0.78527 -0.75668 -0.73644 -0.70319 -0.69616 -0.69343 -0.64580 -0.61843 -0.60281 -0.59144 -0.57280 -0.56368 -0.52768 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V 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0.03015 0.02815 0.00081 0.01112 0.01728 -0.01245 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97496 1.00959 1.09728 0.90524 1.80311 1.78280 1.80132 0.22700 0.22882 0.22785 0.93125 0.66909 0.90032 0.93901 0.58442 0.95641 0.74107 1.22731 0.97830 1.00681 1.09415 0.82075 1.79603 1.78823 1.81064 0.21102 0.21209 0.20911 0.67216 0.57409 0.85376 0.53304 0.27786 0.92259 0.74107 1.22730 0.97847 1.00687 1.09054 0.84279 1.78850 1.79685 1.80936 0.21218 0.21101 0.20937 0.57564 0.68090 0.83647 0.27841 0.54685 0.89457 1.15917 0.83099 0.82266 0.75224 0.98328 0.96821 1.14029 0.12907 0.05771 0.42448 1.15977 0.83026 0.88304 0.77604 0.94336 1.06522 0.91070 -0.06271 0.19156 0.29456 1.15969 0.83035 0.88380 0.73089 1.04076 1.00899 0.89650 0.02743 0.05907 0.27766 1.15965 0.83041 0.87661 0.73250 1.12179 0.93463 0.89910 0.17209 -0.12448 0.29505 1.17427 0.81400 0.76892 0.25455 0.85171 0.90052 0.84108 0.07915 0.00490 0.20503 1.17423 0.81395 0.75710 0.33989 0.92224 0.85479 0.85661 -0.20413 0.11487 0.21045 1.17436 0.81412 0.76235 0.33071 0.79632 0.87058 0.91330 -0.06905 0.05446 -0.08652 1.17440 0.81409 0.76960 0.52217 0.88952 0.81720 0.83964 0.10786 0.06404 0.23819 1.17439 0.81391 0.74368 0.73654 0.90793 0.86796 0.78612 0.10937 0.02901 0.24844 1.17438 0.81404 0.75660 0.54357 0.91783 0.82658 0.87164 0.09655 0.14699 0.19310 1.17437 0.81407 0.75407 0.54379 0.90192 0.84630 0.87155 0.06369 0.22100 0.16880 1.17442 0.81413 0.75679 0.53042 0.89186 0.83596 0.87653 0.00790 0.20300 0.12336 1.17441 0.81415 0.75653 0.52665 0.90139 0.82318 0.88031 0.07606 0.12076 0.13792 1.17436 0.81428 0.76181 0.55655 0.88128 0.82094 0.83207 0.31370 0.03023 0.21982 1.17442 0.81417 0.75692 0.53692 0.91857 0.82440 0.85813 0.14844 0.14787 0.05757 1.17429 0.81430 0.73031 0.81590 0.89181 0.82007 0.97534 0.15721 0.16435 0.25859 1.17428 0.81432 0.72896 0.81302 0.83440 0.89083 0.96586 0.17816 0.16219 0.25953 0.51165 0.22026 0.51231 0.22134 0.51477 0.24973 0.51508 0.25073 0.51502 0.24986 0.50460 0.20662 0.50554 0.25350 0.50430 0.20403 0.50483 0.20878 0.50487 0.20919 0.50581 0.25077 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 Cl S S N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.006314 0.271001 0.272846 -0.268116 0.008207 0.084854 0.102660 0.105874 0.160004 0.439363 -0.236718 -0.417352 -0.341267 -0.359556 -0.214367 -0.211372 -0.405038 -0.237395 -0.802172 -0.821543 0.268097 0.266349 0.235494 0.234191 0.235116 0.288779 0.240955 0.291671 0.286389 0.285945 0.243413 0.00000 -8.78700891e-01 1.12671540e+00 -1.61868834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2334 2.8638 -0.4114 3.6550 -117.0256 -136.4335 -134.9661 5.0214 2.2955 -2.4261 12.4495 -6.9584 -5.4910 5.0214 2.2955 -2.4261 -67.2876 20.5614 -107.4433 -71.1578 -46.0753 -40.3183 -41.8696 -27.8033 -41.0220 18.7213 -5837.5480 -3342.0201 -493.2869 342.7360 -198.7533 60.1418 230.9537 -343.4330 242.7123 -1810.7940 -1207.2878 -703.4432 56.2174 -154.9915 44.8939 0 -1975.972791 8.732E-9 6.468E-5 9.2558888,-5.1734284,-4.0824604,3.7333107,1.7066798,-1.8037428 C01 [X(C13H11Cl1N4S2)] -0.8787009 1.1267154 -0.1618688 @ -0.000001829 0.000014743 -0.000072670 0.000031320 0.000013855 0.000032886 -0.000045766 -0.000041688 0.000004752 0.000014215 -0.000133261 0.000091258 0.000060800 -0.000007816 -0.000026633 -0.000030705 0.000012215 -0.000090286 -0.000068810 -0.000185389 -0.000069479 0.000093320 0.000042902 -0.000140540 -0.000222421 -0.000066304 0.000108911 -0.000000993 0.000029134 0.000055595 0.000003361 0.000121819 -0.000103432 0.000121303 0.000255507 -0.000031199 0.000021597 -0.000036846 -0.000008532 0.000006054 -0.000014293 -0.000000151 0.000006523 0.000005866 0.000005531 -0.000005156 0.000007943 -0.000010136 0.000051301 -0.000016341 0.000279775 -0.000029209 0.000000299 -0.000004370 0.000013508 0.000005412 0.000004957 -0.000012762 -0.000005144 -0.000005239 -0.000001003 0.000001017 -0.000002953 -0.000005834 -0.000011087 -0.000017504 0.000001641 -0.000002591 0.000009386 -0.000005344 0.000005383 -0.000010029 -0.000011633 -0.000003738 -0.000007283 0.000002788 -0.000000710 0.000000176 -0.000003879 0.000020636 0.000001267 0.000000457 -0.000007803 0.000003986 -0.000002142 -0.000006707 0.000000624 -0.000002864 -0.000005856 0.000000531 0.000022162 0.000008845 0.000000801 311.7488999999998 AuxInfo=1/0/N:20,19,18,15,16,13,14,10,9,8,12,17,11,1,5,6,7,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31ClSSNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4;s2s4s5;s3s7s9;s10;s10;s13;s14;s1s6s7;s15s16;s2;s3;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000234968 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11ClN4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.7488999999998 0 1 AuxInfo=1/0/N:20,19,18,15,16,13,14,10,9,8,12,17,11,1,5,6,7,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31ClSSNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4;s2s4s5;s3s7s9;s10;s10;s13;s14;s1s6s7;s15s16;s2;s3;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25419.inp" -scrdir="/scratch/" chk=000234968-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 000234968 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 35 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 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 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000072 0.016739 0.006462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.185500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.8872201360 246 560 246 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.7488999999998 AuxInfo=1/0/N:20,19,18,15,16,13,14,10,9,8,12,17,11,1,5,6,7,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31ClSSNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4;s2s4s5;s3s7s9;s10;s10;s13;s14;s1s6s7;s15s16;s2;s3;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.899482 0.000000 5.425830 6.094617 0.000000 5.175937 2.823291 5.062443 0.000000 5.891607 2.789700 3.342071 2.310980 0.000000 2.691865 5.255343 4.657582 2.487956 3.637284 0.000000 2.692209 6.297259 2.755501 4.098762 3.764359 2.441069 0.000000 3.920907 3.981344 4.105099 1.406140 2.330895 1.358083 2.713522 0.000000 4.514760 3.929070 2.807490 2.262479 1.401587 2.483419 2.401705 1.430444 0.000000 5.683292 3.293981 6.477266 1.442572 3.702429 3.104269 5.210186 2.541909 3.669845 0.000000 6.160344 1.799438 4.631456 1.419858 1.344702 3.580507 4.507174 2.248296 2.173210 2.575581 0.000000 3.977548 5.297789 1.804509 3.582400 2.588012 2.853325 1.366105 2.415772 1.418134 4.914383 3.578288 0.000000 5.416081 4.461142 7.140920 2.466252 4.698110 3.179516 5.491253 3.111120 4.408081 1.414735 3.709982 5.467952 0.000000 6.813597 3.275298 7.397510 2.473645 4.416942 4.292795 6.330270 3.683340 4.647073 1.414987 3.169744 5.944188 2.459733 0.000000 6.374238 5.360759 8.539432 3.754625 6.020384 4.407422 6.797775 4.475262 5.793643 2.438492 4.926957 6.850019 1.410726 2.828924 0.000000 7.600064 4.422046 8.756547 3.760731 5.804388 5.269486 7.493925 4.892103 5.978881 2.440144 4.534613 7.237520 2.830900 1.411462 2.446346 0.000000 1.817101 6.198900 4.006840 3.607700 4.075873 1.351173 1.353520 2.242448 2.698199 4.424000 4.423446 2.333655 4.491372 5.587264 5.702441 6.602494 0.000000 7.411205 5.346668 9.265585 4.262324 6.488971 5.321054 7.700260 5.216173 6.464177 2.819768 5.264406 7.631537 2.451724 2.450727 1.414227 1.413691 6.655918 0.000000 8.743107 1.885814 5.648182 4.160547 2.917173 6.291263 6.668314 4.935071 4.312888 5.001546 2.777811 5.428832 6.134171 5.103773 7.155228 6.292916 6.941825 7.225787 0.000000 5.081812 7.850816 1.883063 6.406599 5.062575 5.296282 2.894228 5.202124 4.195129 7.728707 6.261657 2.824700 8.187203 8.744284 9.552228 10.035596 4.228974 10.401493 7.521875 0.000000 4.746279 4.929935 6.724781 2.685475 4.668994 2.738553 4.927063 2.896833 4.162952 2.177343 3.921439 5.038710 1.093047 3.447023 2.181740 3.923870 3.912945 3.445627 6.412420 7.624976 0.000000 7.259459 2.857543 7.201994 2.703137 4.162841 4.711756 6.466505 3.909444 4.603641 2.181988 2.977075 5.918300 3.450324 1.094623 3.923248 2.179950 5.901439 3.443801 4.556070 8.651296 4.348814 0.000000 6.525340 6.327231 9.176008 4.633100 6.855862 4.904023 7.266454 5.175514 6.515920 3.429498 5.837394 7.459495 2.169615 3.923856 1.094966 3.440111 6.102428 2.180386 8.078505 10.058214 2.507104 5.018091 0.000000 8.543576 4.870429 9.531661 4.641328 6.515957 6.233586 8.393953 5.806313 6.805902 3.431232 5.241764 8.082486 3.925911 2.170805 3.440556 1.095030 7.543134 2.180458 6.682972 10.861149 5.018849 2.503604 4.348068 0.000000 8.246690 6.305457 10.353194 5.357470 7.577778 6.313338 8.721881 6.289297 7.554605 3.914915 6.339329 8.704579 3.443033 3.442330 2.180308 2.179604 7.628738 1.095148 8.188804 11.458744 4.350587 4.348132 2.513575 2.513510 0.000000 8.535091 2.477283 5.217091 4.288733 2.809534 6.204322 6.374140 4.878561 4.127534 5.252610 2.942323 5.118852 6.222752 5.617192 7.332039 6.821759 6.742238 7.595091 1.098130 7.064884 6.321999 5.235981 8.166164 7.339089 8.582190 0.000000 9.799027 2.417647 6.695160 5.050727 4.010116 7.297132 7.766053 5.948066 5.401848 5.704141 3.732898 6.529340 6.824007 5.616068 7.712921 6.666098 8.007192 7.644788 1.100656 8.574990 7.187401 5.021908 8.640444 6.922517 8.531372 1.816613 0.000000 8.607403 2.477186 5.175982 4.331437 2.771195 6.270368 6.406464 4.926578 4.136689 5.310463 2.938186 5.124433 6.543864 5.374022 7.620436 6.644676 6.798494 7.667142 1.098059 7.046880 6.821159 4.687940 8.583907 6.996279 8.657240 1.799599 1.816575 0.000000 4.671710 8.119138 2.479750 6.472901 5.355092 5.147302 2.778159 5.213385 4.368109 7.725555 6.468973 2.998916 8.196809 8.677116 9.513087 9.933771 4.008826 10.313353 7.943491 1.098403 7.689069 8.570491 10.028381 10.727106 11.348561 7.615610 9.010624 7.396237 0.000000 4.671033 8.106395 2.479919 6.478720 5.355932 5.149776 2.778901 5.215668 4.369765 7.735575 6.471882 3.000156 8.011481 8.872345 9.359442 10.106152 4.010998 10.327895 7.895371 1.098407 7.325720 8.910366 9.759097 11.002047 11.364060 7.344943 8.958594 7.556459 1.797221 0.000000 6.150205 8.510698 2.417150 7.319512 5.756143 6.367638 3.986853 6.184618 5.067952 8.682465 7.027438 3.772573 9.195551 9.657838 10.574879 10.980927 5.327071 11.399626 7.963113 1.100859 8.645725 9.497276 11.099884 11.778436 12.467368 7.469614 8.968730 7.433482 1.814110 1.814147 0.000000 C13H11ClN4S2 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 0 311.7488999999998 AuxInfo=1/0/N:20,19,18,15,16,13,14,10,9,8,12,17,11,1,5,6,7,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31ClSSNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4;s2s4s5;s3s7s9;s10;s10;s13;s14;s1s6s7;s15s16;s2;s3;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3381235 0.1892774 0.1244481 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= 11935 NPrTT= 59103 LenC2= 10037 LenP2D= 30948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.07D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1975.63138944834 -1975.56185241985 0.069537028499 -1975.88680253337 -0.324950113523 -1975.84489244988 0.041910083490 -1975.96176299256 -0.116870542680 -1975.97157262228 -0.009809629721 -1975.97251587886 -0.000943256579 -1975.97267360970 -0.000157730837 -1975.97269281835 -0.000019208650 -1975.97277385175 -0.000081033406 -1975.97277339099 0.000000460760 -1975.97277412241 -0.000000731420 -1975.97277437643 -0.000000254021 -1975.97277441289 -0.000000036461 -1975.97277441492 -0.000000002029 -1975.97277441528 -0.000000000356 -1975.97277441532 -0.000000000043 -1975.97277441528 0.000000000036 -1975.97277442 18 1.969211972244e+03 -8.328853254504e+03 2.548781287708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255771. IVT= 203512 IEndB= 203512 NGot= 939524096 MDV= 477802814 LenX= 477802814 LenY= 477741857 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469061753. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.41D-14 1.04D-09 XBig12= 7.67D+02 1.93D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.41D-14 1.04D-09 XBig12= 2.45D+02 3.22D+00. 93 vectors produced by pass 2 Test12= 1.41D-14 1.04D-09 XBig12= 1.55D+00 2.14D-01. 93 vectors produced by pass 3 Test12= 1.41D-14 1.04D-09 XBig12= 2.10D-03 4.59D-03. 82 vectors produced by pass 4 Test12= 1.41D-14 1.04D-09 XBig12= 6.72D-07 1.18D-04. 21 vectors produced by pass 5 Test12= 1.41D-14 1.04D-09 XBig12= 8.15D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.41D-14 1.04D-09 XBig12= 1.36D-14 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.891 -3.926 260.324 6.913 10.782 105.563 589.032 -9.675 513.722 23.244 37.120 186.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2501.600S 2017-12-18T02:45:15.000+01:00 -100.70163 -88.12244 -88.10838 -14.09116 -14.02982 -14.02507 -14.01835 -10.02568 -10.01295 -10.00024 -9.99570 -9.97300 -9.96108 -9.93520 -9.92767 -9.92484 -9.92466 -9.92455 -9.92338 -9.92283 -9.18067 -7.72353 -7.70938 -7.00670 -6.99305 -6.99174 -5.74701 -5.74131 -5.73278 -5.73257 -5.72689 -5.71930 -0.97934 -0.93292 -0.86599 -0.84087 -0.78986 -0.78527 -0.75668 -0.73644 -0.70319 -0.69616 -0.69343 -0.64579 -0.61843 -0.60282 -0.59144 -0.57280 -0.56369 -0.52769 -0.51804 -0.48626 -0.48001 -0.45381 -0.44853 -0.42189 -0.41845 -0.41456 -0.40395 -0.39820 -0.39512 -0.39270 -0.38730 -0.37861 -0.37337 -0.35980 -0.34829 -0.33775 -0.32868 -0.32386 -0.31625 -0.30507 -0.29628 -0.28546 -0.27659 -0.26898 -0.25671 -0.25177 -0.24413 -0.23213 -0.22431 -0.21983 -0.20038 -0.08533 -0.07120 -0.05659 -0.04927 -0.02122 -0.01701 -0.01543 -0.00087 0.01074 0.02922 0.07423 0.07722 0.08232 0.10186 0.11168 0.11877 0.12494 0.12733 0.13670 0.14217 0.14551 0.15871 0.16198 0.16291 0.16711 0.17583 0.18926 0.19661 0.20536 0.21276 0.22119 0.22448 0.23643 0.23874 0.24289 0.24574 0.25525 0.25783 0.26427 0.26810 0.27329 0.28517 0.29067 0.29381 0.30241 0.31191 0.32145 0.32547 0.33243 0.33780 0.34419 0.34891 0.35859 0.36328 0.36763 0.37066 0.37691 0.38473 0.39162 0.39654 0.39730 0.41816 0.42727 0.43242 0.44014 0.44591 0.45586 0.45923 0.47540 0.47669 0.49588 0.49933 0.52892 0.53637 0.55288 0.56094 0.57508 0.58277 0.58980 0.60367 0.60875 0.61260 0.62443 0.63422 0.64310 0.65499 0.66128 0.68568 0.68911 0.69693 0.70571 0.71465 0.72273 0.72989 0.74855 0.77040 0.79061 0.80318 0.83011 0.83958 0.86628 0.87841 0.89398 0.90067 0.91731 0.93104 0.94490 0.95916 0.98126 1.01852 1.02730 1.02800 1.06471 1.06912 1.07398 1.08779 1.08892 1.10374 1.12023 1.14969 1.16472 1.18669 1.19410 1.20543 1.24045 1.32264 1.40891 1.42290 1.43690 1.47596 1.52005 5.10614 5.10691 5.12023 5.12906 5.21608 5.21680 5.87828 5.90250 5.90899 7.39991 7.50086 8.84565 22.28714 22.37699 22.42063 22.46542 22.51512 22.53486 22.54147 22.54312 22.57733 22.61422 22.65491 22.70807 22.75393 31.48318 31.50735 31.51766 31.55578 191.65488 191.76945 217.75125 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 Cl S S N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.006363 0.270903 0.272923 -0.268273 0.008195 0.084903 0.102783 0.105815 0.160128 0.439359 -0.236406 -0.417444 -0.341261 -0.359540 -0.214425 -0.211362 -0.405146 -0.237412 -0.802212 -0.821569 0.268065 0.266398 0.235512 0.234177 0.235135 0.288775 0.240953 0.291667 0.286372 0.285936 0.243415 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 20 Cl S S N N N N C C C C C C C C C C C C C -0.006363 0.270903 0.272923 -0.268273 0.008195 0.084903 0.102783 0.105815 0.160128 0.439359 -0.236406 -0.417444 -0.073197 -0.093142 0.021087 0.022815 -0.405146 -0.002277 0.019184 -0.005845 0.00000 1.01709723e+00 1.01240708e+00 -9.40492029e-02 3.22891467e+02 -3.92643034e+00 2.60324456e+02 6.91349302e+00 1.07815018e+01 1.05563425e+02 -3.8090 -3.2604 -0.0021 -0.0015 -0.0014 2.8171 31.8955 42.7273 52.8564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8906 42.7267 52.8562 66.3145 68.8919 90.2960 102.4523 107.3016 128.3355 140.4175 149.0434 171.1846 199.8252 222.0689 230.7279 249.5253 278.7007 327.2249 375.2766 383.1599 401.3143 407.4422 426.8929 478.1017 502.6897 580.0925 610.3331 622.8227 642.3769 652.9019 661.5949 662.2724 666.0147 696.4042 710.6975 754.4990 775.7171 787.8251 827.6190 841.1620 918.5620 938.7036 973.6598 978.8976 983.0337 986.4840 990.1963 997.2984 999.9051 1006.4735 1032.6315 1086.7710 1131.5593 1175.6826 1189.2793 1193.5336 1206.8164 1281.6262 1296.3907 1322.8851 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