Gaussian 09 GINC-KIMIK2065 CBGUSER 000295346 EM64L-G09RevD.01 22-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 273.6329999999998 0 1 AuxInfo=1/0/N:12,13,19,20,17,10,11,8,9,16,18,7,14,6,15,1,4,5,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClO1NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s3;s3;s5;s2s4s5;s14;s14;s1s16;s17;s18s19;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s5;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27971.inp" -scrdir="/scratch/" chk=000295346.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295346 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 19 20 18 15 6 12 13 7 15 25 14 15 32 8 9 10 11 10 21 11 22 23 24 26 27 28 29 30 31 16 17 18 33 19 34 20 20 35 36 1.7311 1.2166 1.4321 1.4913 1.4903 1.4387 1.4107 1.019 1.4268 1.4286 1.0211 1.4146 1.413 1.4087 1.4038 1.3908 1.0894 1.3918 1.0893 1.0882 1.0964 1.1041 1.1023 1.1008 1.1024 1.1043 1.1009 1.413 1.4075 1.3926 1.087 1.3942 1.0966 1.3942 1.4003 1.0916 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 12 7 7 15 14 14 15 3 3 8 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 3 3 3 26 26 27 3 3 3 29 29 30 5 5 16 2 2 4 14 14 18 14 14 19 1 1 16 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 13 15 25 25 15 32 32 8 9 9 10 11 11 10 21 21 11 22 22 8 23 23 9 24 24 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 4 5 5 18 33 33 19 34 34 16 20 20 20 35 35 19 36 36 115.4355 115.8771 111.0046 124.3639 115.3833 120.2274 124.85 115.6319 119.5144 120.0462 121.3129 118.3018 117.1286 123.0033 119.866 120.884 120.1841 118.9261 121.0856 120.5594 118.3518 119.9775 120.8025 119.22 119.8842 120.5032 119.6118 109.4952 109.3235 113.9389 106.7351 108.5749 108.5215 109.3279 109.3356 114.1213 106.6478 108.4672 108.6731 116.5975 123.0907 120.3117 124.2537 122.9895 112.7566 117.9887 121.7002 120.3112 119.6297 120.3589 120.0113 118.3287 118.7824 122.8889 121.1193 119.4001 119.4806 118.0617 121.0013 120.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 15 15 25 25 7 7 25 25 15 15 32 32 14 14 32 32 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 21 21 6 6 22 22 5 5 17 17 5 5 16 16 14 14 33 33 14 14 34 34 1 1 16 16 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 15 15 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 9 8 9 26 27 28 26 27 28 29 30 31 29 30 31 10 11 10 11 2 5 2 5 16 17 16 17 2 4 2 4 10 21 10 21 11 22 11 22 8 23 8 23 9 24 9 24 7 23 7 23 7 24 7 24 18 33 18 33 19 34 19 34 1 20 1 20 20 35 20 35 19 36 19 36 18 36 18 36 32.6317 -154.1686 164.8419 -21.9584 -58.5668 -175.1717 63.2287 166.9825 50.3776 -71.222 175.8767 59.465 -62.4654 -49.8896 -166.3014 71.7683 -172.6737 7.8544 5.489 -173.9829 -0.8778 179.2701 -178.9565 1.1913 -179.5186 0.5991 -0.223 179.8947 0.0825 179.9368 -179.1878 0.6665 173.2029 -5.9167 -0.1995 -179.3191 -172.9867 6.3471 0.3282 179.662 -179.56 0.4105 -0.0707 179.8997 179.6549 -0.6492 0.1969 179.8928 0.0748 -179.8961 179.2053 -0.7656 -0.3299 179.9715 -179.6781 0.6233 -179.8679 0.146 0.0179 -179.9682 179.8713 -0.1568 -0.0068 179.9651 179.9851 -0.014 -0.0287 179.9722 -0.0091 179.9886 -179.981 0.0167 179.9997 0.0123 -0.0012 -179.9886 0.013 -179.9996 -179.9846 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 9601 LenP2D= 30393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.43D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00471 0.00554 0.01007 0.01267 0.01317 0.01326 0.01338 0.01369 0.01542 0.01743 0.01775 0.01809 0.01910 0.01975 0.02024 0.02044 0.02048 0.02074 0.02078 0.02095 0.02111 0.02118 0.02127 0.02132 0.02137 0.02153 0.02176 0.05346 0.06893 0.06926 0.07057 0.07256 0.15163 0.15732 0.15942 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16029 0.16036 0.16174 0.16247 0.16337 0.20079 0.22002 0.22028 0.22955 0.23135 0.23175 0.23629 0.23870 0.24913 0.24957 0.25000 0.25067 0.25898 0.28301 0.30984 0.32839 0.32921 0.33222 0.33416 0.33426 0.33504 0.33593 0.33760 0.33833 0.34392 0.34632 0.34700 0.34993 0.35062 0.35128 0.35691 0.36433 0.36903 0.40053 0.40822 0.41007 0.41582 0.41771 0.43003 0.43067 0.44127 0.44178 0.44500 0.45006 0.45275 0.45773 0.46076 0.46357 0.47020 0.49102 0.53368 0.57551 0.86886 RFO step: Lambda=-1.74910442D-07. 1 2 3 0.00219981 0.00000353 0.00000000 0.00000230 0.00000154 0.00000154 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 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.45575 2.39325 2.64900 2.76959 2.77107 2.70284 2.64063 1.93160 2.68010 2.67483 1.93146 2.70337 2.70258 2.68034 2.68051 2.65623 2.06595 2.65850 2.06646 2.07668 2.06222 2.09808 2.08167 2.09795 2.08178 2.09687 2.09756 2.69158 2.68823 2.65153 2.07098 2.66471 2.06063 2.65873 2.67319 2.06996 2.06507 2.09354 2.09319 2.09639 2.22970 1.99315 2.06033 2.22706 2.00223 2.05389 2.11838 2.12190 2.04290 2.05055 2.16488 2.06776 2.10978 2.10446 2.06894 2.12898 2.09728 2.05692 2.11851 2.09283 2.07185 2.09844 2.08269 2.10205 1.95469 1.91089 1.95338 1.88041 1.88041 1.88115 1.91046 1.95215 1.95461 1.88151 1.88178 1.88054 2.03850 2.15868 2.08601 2.17105 2.15661 1.95552 2.07967 2.11019 2.09333 2.08228 2.08064 2.12026 2.06373 2.07860 2.14085 2.12984 2.07647 2.07687 2.04772 2.11219 2.12327 0.01600 -3.12605 -3.13786 0.00328 -1.06764 3.13094 1.04623 2.08625 0.00164 -2.08307 3.13434 1.05024 -1.06286 -0.01954 -2.10364 2.06645 -3.13925 0.00276 -0.00107 3.14094 0.00710 -3.13453 -3.13097 0.01058 -3.13917 0.00297 -0.00154 3.14061 0.00857 -3.13298 -3.12896 0.01267 3.14086 0.00102 -0.00030 -3.14014 -3.14145 0.00100 -0.00029 -3.14103 3.14152 -0.00041 -0.00046 3.14078 3.14105 -0.00161 -0.00012 3.14040 0.00068 -3.14057 3.14056 -0.00069 0.00050 -3.14001 3.14126 0.00075 -3.14086 0.00061 0.00020 -3.14151 3.14085 -0.00166 -0.00017 3.14050 3.14123 -0.00008 -0.00024 -3.14155 0.00003 3.14150 -3.14063 0.00085 -3.14137 0.00019 -0.00007 3.14150 0.00009 -3.14147 -3.14138 0.00024 0.00012 -0.00005 -0.00002 0.00006 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00006 0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00008 0.00011 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00009 0.00004 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00012 -0.00009 0.00008 0.00007 0.00001 -0.00007 0.00001 0.00007 -0.00008 0.00001 0.00000 -0.00007 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00002 0.00006 0.00000 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-0.00019 -0.00027 -0.00010 -0.00019 -0.00001 0.00003 0.00007 0.00011 -0.00003 0.00006 -0.00014 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00032 -0.00005 0.00001 0.00008 0.00003 0.00003 0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00005 -0.00001 0.00001 0.00005 -0.00001 0.00004 0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00008 -0.00002 -0.00002 -0.00001 0.00006 0.00004 0.00004 0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00013 -0.00021 0.00038 0.00001 -0.00002 0.00002 -0.00007 0.00004 0.00003 0.00009 -0.00019 0.00010 -0.00005 -0.00005 0.00010 -0.00009 0.00000 0.00009 -0.00003 -0.00012 0.00015 -0.00001 0.00001 -0.00001 -0.00007 0.00002 0.00004 0.00011 -0.00001 -0.00013 0.00011 0.00000 -0.00009 -0.00005 -0.00001 -0.00004 0.00007 0.00004 0.00001 0.00006 -0.00010 0.00004 0.00006 -0.00002 -0.00004 0.00000 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-0.00077 -0.00041 -0.00066 -0.00014 -0.00019 0.00049 0.00044 -0.00012 0.00014 -0.00052 -0.00026 0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00009 -0.00002 -0.00007 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00007 0.00006 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 3.45624 2.39332 2.64892 2.76974 2.77117 2.70288 2.64060 1.93159 2.68014 2.67480 1.93146 2.70338 2.70256 2.68035 2.68053 2.65626 2.06595 2.65850 2.06651 2.07669 2.06222 2.09818 2.08164 2.09790 2.08175 2.09697 2.09750 2.69161 2.68823 2.65157 2.07097 2.66470 2.06064 2.65867 2.67330 2.06996 2.06507 2.09352 2.09299 2.09666 2.22965 1.99310 2.06043 2.22710 2.00215 2.05393 2.11854 2.12164 2.04301 2.05051 2.16483 2.06784 2.10972 2.10446 2.06901 2.12894 2.09717 2.05708 2.11846 2.09288 2.07184 2.09840 2.08267 2.10211 1.95491 1.91091 1.95324 1.88047 1.88038 1.88101 1.91048 1.95221 1.95451 1.88160 1.88175 1.88051 2.03849 2.15864 2.08606 2.17102 2.15664 1.95553 2.07952 2.11033 2.09334 2.08233 2.08054 2.12032 2.06363 2.07853 2.14102 2.12979 2.07649 2.07690 2.04765 2.11224 2.12329 0.01271 -3.12886 -3.13557 0.00604 -1.06785 3.13049 1.04603 2.08045 -0.00440 -2.08886 3.13198 1.04771 -1.06531 -0.01632 -2.10058 2.06958 -3.13763 0.00450 -0.00001 -3.14106 0.00749 -3.13411 -3.13000 0.01158 -3.13914 0.00303 -0.00178 3.14038 0.00924 -3.13234 -3.12801 0.01360 3.14094 0.00046 -0.00067 -3.14115 -3.14140 0.00146 0.00021 -3.14012 -3.14101 0.00028 0.00007 3.14137 3.14052 -0.00239 -0.00053 3.13975 0.00054 -3.14076 3.14104 -0.00025 0.00039 -3.13987 3.14074 0.00048 -3.14085 0.00064 0.00020 -3.14150 3.14081 -0.00175 -0.00019 3.14044 3.14127 -0.00006 -0.00022 -3.14154 0.00005 3.14152 -3.14056 0.00091 -3.14140 0.00017 -0.00008 3.14149 0.00009 -3.14149 -3.14138 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000021 0.009276 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.667878e-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 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 19 20 18 15 6 12 13 7 15 25 14 15 32 8 9 10 11 10 21 11 22 23 24 26 27 28 29 30 31 16 17 18 33 19 34 20 20 35 36 1.8287 1.2665 1.4018 1.4656 1.4664 1.4303 1.3974 1.0222 1.4182 1.4155 1.0221 1.4306 1.4301 1.4184 1.4185 1.4056 1.0933 1.4068 1.0935 1.0989 1.0913 1.1103 1.1016 1.1102 1.1016 1.1096 1.11 1.4243 1.4226 1.4031 1.0959 1.4101 1.0904 1.4069 1.4146 1.0954 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 12 7 7 15 14 14 15 3 3 8 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 3 3 3 26 26 27 3 3 3 29 29 30 5 5 16 2 2 4 14 14 18 14 14 19 1 1 16 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 13 15 25 25 15 32 32 8 9 9 10 11 11 10 21 21 11 22 22 8 23 23 9 24 24 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 4 5 5 18 33 33 19 34 34 16 20 20 20 35 35 19 36 36 119.9508 119.931 120.1145 127.7523 114.199 118.0485 127.601 114.7193 117.6793 121.3742 121.5761 117.0497 117.4878 124.0384 118.4738 120.8814 120.5769 118.5416 121.9815 120.1655 117.853 121.3816 119.9104 118.708 120.232 119.3291 120.4389 111.9956 109.4859 111.9205 107.7393 107.7396 107.782 109.4614 111.8501 111.9909 107.8028 107.818 107.7468 116.7974 123.6832 119.5194 124.3918 123.5649 112.0433 119.1563 120.9047 119.939 119.3057 119.2121 121.4822 118.243 119.0951 122.6619 122.031 118.973 118.9961 117.3258 121.0197 121.6545 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 15 15 25 25 7 7 25 25 15 15 32 32 14 14 32 32 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 21 21 6 6 22 22 5 5 17 17 5 5 16 16 14 14 33 33 14 14 34 34 1 1 16 16 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 15 15 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 9 8 9 26 27 28 26 27 28 29 30 31 29 30 31 10 11 10 11 2 5 2 5 16 17 16 17 2 4 2 4 10 21 10 21 11 22 11 22 8 23 8 23 9 24 9 24 7 23 7 23 7 24 7 24 18 33 18 33 19 34 19 34 1 20 1 20 20 35 20 35 19 36 19 36 18 36 18 0.9169 -179.1093 -179.7859 0.1879 -61.171 179.3898 59.9447 119.5331 0.0939 -119.3512 179.5843 60.1741 -60.8973 -1.1197 -120.5299 118.3988 -179.866 0.1581 -0.0612 -180.0371 0.4067 -179.5954 -179.3915 0.6064 -179.8614 0.1704 -0.0883 179.9435 0.4913 -179.5066 -179.276 0.7261 179.958 0.0583 -0.0169 -179.9167 -179.9916 0.0574 -0.0168 -179.9677 -180.0039 -0.0236 -0.0266 179.9537 179.9687 -0.0925 -0.007 179.9319 0.039 -179.9415 179.9408 -0.0398 0.0289 -179.9093 179.981 0.0428 -179.9582 0.035 0.0114 -179.9955 179.9574 -0.0951 -0.0099 179.9376 179.9793 -0.0045 -0.014 -179.9977 0.0015 179.9947 -179.9447 0.0485 -179.9874 0.0108 -0.0038 179.9944 0.0053 -179.9929 -179.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:12,13,19,20,17,10,11,8,9,16,18,7,14,6,15,1,4,5,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClO1NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s3;s3;s5;s2s4s5;s14;s14;s1s16;s17;s18s19;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s5;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.893044 0.000000 13.053308 6.548543 0.000000 7.428585 2.324305 5.684042 0.000000 5.100144 2.326727 7.954628 2.364299 0.000000 11.632020 5.216965 1.432108 4.258178 6.532077 0.000000 8.833840 2.913318 4.247892 1.438718 3.738620 2.820771 0.000000 11.119820 5.261334 2.465873 3.713739 6.075986 1.414557 2.424196 0.000000 10.836855 4.128778 2.480068 3.758118 5.795103 1.412974 2.419633 2.427494 0.000000 9.770059 4.300243 3.741219 2.429579 4.775665 2.440266 1.408743 1.390776 2.798818 0.000000 9.445453 2.798993 3.752716 2.498161 4.411943 2.442169 1.403815 2.802749 1.391760 2.434102 0.000000 13.900357 7.637792 1.491295 6.488848 8.821391 2.471727 5.100347 2.875556 3.751869 4.255188 4.893914 0.000000 13.688359 6.920555 1.490313 6.524556 8.642739 2.476885 5.107954 3.775634 2.861392 4.912612 4.250697 2.457290 0.000000 3.994953 2.910212 9.155402 3.727121 1.426812 7.750029 5.025410 7.414706 6.868359 6.152800 5.480189 10.094096 9.713497 0.000000 6.451970 1.216644 6.628154 1.410701 1.428552 5.219565 2.520157 4.936275 4.392764 3.755433 3.003935 7.574228 7.244305 2.531011 0.000000 2.687769 4.304984 10.366365 4.763080 2.416125 8.945807 6.154204 8.469567 8.158964 7.140569 6.768027 11.230565 11.011234 1.413004 3.768696 0.000000 4.508054 2.787570 9.333214 4.401372 2.491903 7.986231 5.477288 7.894458 6.913865 6.761492 5.582018 10.391349 9.682604 1.407472 3.011594 2.446432 0.000000 1.731097 5.238597 11.558268 6.051394 3.687401 10.150060 7.401178 9.761373 9.267370 8.458132 7.880997 12.476797 12.108148 2.404781 4.930989 1.392634 2.776957 0.000000 3.988718 4.124084 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11.203774 10.747422 12.541865 12.151480 13.012757 2.330574 4.684480 4.687206 6.210108 6.692970 0.000000 15.042553 8.760068 2.106785 7.588219 9.907060 3.389954 6.189760 3.964493 4.578328 5.368944 5.843214 1.101572 2.579065 11.216586 8.686657 12.311145 11.608735 13.611754 13.000102 13.966599 3.623887 4.739001 6.004697 6.748666 7.886048 1.786451 0.000000 13.865623 7.981596 2.143681 6.520096 8.835611 2.817601 5.211226 2.869312 4.169277 4.200305 5.182497 1.110190 3.285242 10.189528 7.722662 11.189440 10.723279 12.525026 12.126112 12.990821 2.337071 4.668518 4.681520 6.191008 6.680212 1.793407 1.786884 0.000000 14.990651 8.204803 2.107207 7.610018 9.795938 3.390227 6.187185 4.576783 3.968358 5.831256 5.374699 2.579051 1.101633 10.967756 8.443111 12.209936 11.097607 13.405685 12.428996 13.545556 4.742569 3.622458 6.733518 6.020386 8.161564 3.350070 2.140489 3.358652 0.000000 13.764163 6.873614 2.143062 6.565369 8.615032 2.818180 5.206674 4.172168 2.870896 5.169968 4.200955 3.291077 1.109617 9.704184 7.235125 10.991803 9.733978 12.129114 11.032696 12.187634 4.676785 2.328996 6.180747 4.693961 7.238329 3.773278 3.363477 4.171864 1.786705 0.000000 13.779707 6.880770 2.145073 6.576485 8.628089 2.825385 5.217217 4.180010 2.879935 5.179698 4.211025 3.279991 1.109979 9.715348 7.245622 11.006020 9.739984 12.141714 11.037864 12.196155 4.683552 2.335894 6.190650 4.703255 7.249275 4.167994 3.344537 3.756284 1.787172 1.792804 0.000000 5.115044 3.248601 8.132649 2.446027 1.022087 6.734058 3.870401 6.014375 6.208857 4.620229 4.876033 8.882675 9.024171 2.066019 2.095770 2.511319 3.376739 3.910316 4.510492 4.756880 6.700842 7.016527 4.361470 4.821696 2.114982 8.778759 9.948762 8.769633 10.055448 8.976127 8.993135 0.000000 2.892064 4.912614 10.416871 4.716563 2.646702 9.017079 6.146191 8.287657 8.433647 6.887028 7.065312 11.161405 11.278124 2.198445 4.060197 1.095918 3.459851 2.169027 3.910308 3.448947 8.929291 9.176523 6.528595 6.850234 4.363922 11.031166 12.231673 11.021795 12.321520 11.191409 11.208859 2.286819 0.000000 5.727837 2.171584 8.832632 4.165256 2.750794 7.546928 5.097217 7.536535 6.393638 6.450976 5.075629 10.021783 9.160816 2.174125 2.773567 3.443602 1.090437 3.899260 2.187107 3.461983 8.535910 6.665982 6.810518 4.248032 4.789202 10.165843 10.918599 10.138693 10.261841 8.863004 8.865682 3.751536 4.358497 0.000000 4.965654 4.681813 11.324115 6.544556 4.661959 10.052574 7.582140 10.033413 8.870680 8.905989 7.576533 12.529790 11.584011 3.433422 5.152949 3.909933 2.164400 3.404531 1.095376 2.168679 11.016636 9.062091 9.171629 6.705417 7.014238 12.668844 13.416780 12.640001 12.680736 11.238235 11.239893 5.484440 5.005679 2.510321 0.000000 2.934824 6.358632 12.995322 7.635389 5.365830 11.643101 8.911652 11.352071 10.628221 10.069514 9.248873 14.059658 13.461246 3.949728 6.373506 3.453005 3.464664 2.181354 2.194943 1.092790 12.223289 11.002773 10.072588 8.547943 7.790678 14.092428 15.030943 14.069454 14.562216 13.181066 13.188823 5.826529 4.344523 4.372079 2.519221 0.000000 1.2966935 0.0816775 0.0769144 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= 215 215 215 215 216 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 9511 LenP2D= 30084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.08D-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= 213 214 214 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1279.17113065022 -1279.11150086985 0.059629780364 -1279.41974426096 -0.308243391106 -1279.49512265375 -0.075378392795 -1279.57160002651 -0.076477372752 -1279.57348702505 -0.001886998544 -1279.57390089286 -0.000413867815 -1279.57401381723 -0.000112924367 -1279.57402099025 -0.000007173021 -1279.57406413115 -0.000043140895 -1279.57406695563 -0.000002824478 -1279.57406535436 0.000001601266 -1279.57406747516 -0.000002120804 -1279.57406752509 -0.000000049924 -1279.57406752623 -0.000000001145 -1279.57406752627 -0.000000000040 -1279.57406752631 -0.000000000036 -1279.57406753 17 1.274899201052e+03 -5.958564326110e+03 1.925558832094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52021121e+00 9.06748786e-01 2.90794696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036626129 0.025877293 0.000439054 0.007730194 -0.064438284 0.000559069 0.005811706 -0.005962139 0.022113187 0.000153537 -0.009983492 0.000134923 0.003889859 -0.006771633 -0.000187120 0.016390767 -0.002231474 -0.010398303 -0.019755102 0.009682217 0.000403994 0.006219377 0.004772671 0.001451730 0.005800115 -0.003870394 0.000596156 -0.002336113 -0.000750537 0.000384452 -0.008821066 -0.012255337 -0.001515572 0.000563175 0.003283177 -0.015727432 -0.000489654 0.003715388 -0.015745880 0.014662532 0.013339221 -0.000587316 -0.010332393 0.072717153 -0.000671439 0.004426594 -0.004264701 -0.000040634 0.013656798 -0.013522849 -0.000056212 0.017056362 -0.010722015 -0.000251047 -0.004079136 -0.006484948 0.000220824 -0.005214784 -0.008495572 0.000303669 -0.000188774 0.002145170 0.000210859 -0.000350073 -0.001791564 0.000212198 -0.002769287 0.005724090 0.000773372 0.002574367 0.004813168 0.000928077 -0.001931193 0.001237834 0.000326036 0.002539132 -0.001087470 0.001305804 0.000260520 -0.001362872 -0.000604515 -0.002608631 -0.001183796 0.006960822 0.000818511 0.001665250 0.000126210 0.001580689 -0.000508779 0.001080971 -0.002657175 -0.000781324 0.007075342 0.001302870 0.000053521 0.000062714 0.000793651 0.005500071 -0.000106031 -0.003805858 0.004789792 0.000042834 -0.000144132 -0.002295761 0.000050681 -0.004121256 -0.000551075 0.000128523 0.072717153 0.012075686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.59047442229 -1279.59057079865 -0.000096376361 -1279.59057085279 -0.000000054139 -1279.59063030984 -0.000059457047 -1279.59062845008 0.000001859757 -1279.59063226000 -0.000003809922 -1279.59063473367 -0.000002473665 -1279.59063478897 -0.000000055306 -1279.59063478940 -0.000000000427 -1279.59063478965 -0.000000000249 -1279.59063478961 0.000000000035 -1279.59063479 11 1.274212418567e+03 -5.923839672126e+03 1.908584828235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699217 -18.737865 -14.049256 -14.044881 -14.019428 -10.039029 -9.966611 -9.966379 -9.942878 -9.940139 -9.931196 -9.929708 -9.920075 -9.913710 -9.911625 -9.906422 -9.901808 -9.899288 -9.894616 -9.893232 -9.178269 -7.003979 -6.990298 -6.990030 -0.969095 -0.878321 -0.865100 -0.858098 -0.802916 -0.762803 -0.750926 -0.695707 -0.679052 -0.674594 -0.663434 -0.657345 -0.615775 -0.580484 -0.567852 -0.563028 -0.531414 -0.520177 -0.505843 -0.490542 -0.476127 -0.460146 -0.442139 -0.433049 -0.413794 -0.413136 -0.404565 -0.400151 -0.395867 -0.383361 -0.375866 -0.374175 -0.364781 -0.362953 -0.358812 -0.355606 -0.342598 -0.338354 -0.334071 -0.331110 -0.318012 -0.303254 -0.296526 -0.278878 -0.266187 -0.264748 -0.222481 -0.221939 -0.220389 -0.217609 -0.198495 -0.152271 -0.048553 -0.042528 -0.032077 -0.014207 -0.013288 0.016876 0.022547 0.069414 0.074197 0.079763 0.094674 0.094809 0.098199 0.110470 0.117039 0.125810 0.133010 0.139961 0.141044 0.142443 0.147243 0.152022 0.154454 0.165831 0.171452 0.182687 0.185331 0.201815 0.204831 0.215132 0.220053 0.226259 0.232089 0.232928 0.251406 0.264592 0.273168 0.275614 0.278332 0.285236 0.291284 0.300086 0.301385 0.309729 0.314768 0.324347 0.326906 0.327992 0.330146 0.345348 0.345438 0.349953 0.350651 0.353786 0.357725 0.368956 0.376188 0.376709 0.378691 0.394151 0.400356 0.406783 0.408055 0.412038 0.413924 0.418337 0.419733 0.425002 0.432911 0.444894 0.446576 0.456885 0.471124 0.481283 0.494301 0.495506 0.505089 0.513959 0.529578 0.557519 0.558542 0.581074 0.596129 0.606105 0.610042 0.620909 0.625696 0.636213 0.642858 0.667034 0.669336 0.672207 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22403 0.97454 1.01046 1.08657 0.93066 1.79089 1.79422 1.80249 0.22825 0.22801 0.22795 0.77216 0.81419 0.91335 0.74200 0.80629 0.98570 1.13249 0.85922 0.96963 0.86193 1.30446 1.01388 1.07244 0.44317 0.22181 0.41112 1.15905 0.83126 0.80473 0.70060 0.93672 0.92898 1.23642 0.08056 0.03665 0.44022 1.15909 0.83119 0.81777 0.74900 0.96478 0.97137 1.19344 0.16668 0.15097 0.49548 1.15909 0.83119 0.81702 0.75271 0.95870 0.97219 1.19842 0.15168 0.17350 0.49856 1.17440 0.81412 0.76464 0.31541 0.83337 0.93783 0.80086 -0.08926 -0.16546 0.19630 1.17433 0.81415 0.75995 0.30261 0.79539 0.94733 0.84305 -0.09611 -0.23905 0.20422 1.17431 0.81413 0.74596 0.52596 0.92004 0.90820 0.80626 0.05640 0.10376 0.28132 1.17432 0.81407 0.74480 0.55192 0.91292 0.92050 0.79942 0.01426 0.12889 0.28659 1.17434 0.81407 0.74392 0.56731 0.92050 0.91173 0.79533 0.15733 0.13521 0.27057 1.17435 0.81403 0.74919 0.57011 0.93775 0.92444 0.76327 0.05303 0.13039 0.23594 1.17426 0.81439 0.73313 0.70319 0.87386 0.86284 0.94832 0.17665 0.14497 0.21548 1.17426 0.81439 0.73326 0.70367 0.92892 0.80634 0.94978 0.21540 0.10319 0.21740 1.17441 0.81411 0.76859 0.29680 0.82314 0.93945 0.80138 -0.10326 -0.21392 0.19598 1.17445 0.81439 0.78921 0.13027 0.84258 0.85978 0.79646 0.13713 0.03432 0.15141 1.17429 0.81409 0.74288 0.54719 0.89516 0.92735 0.82218 0.05524 0.20712 0.25934 1.17433 0.81411 0.75116 0.55115 0.95198 0.90523 0.77372 0.07332 0.11569 0.23596 1.17452 0.81397 0.75300 0.62617 0.83191 0.86926 0.82732 -0.05883 -0.04554 0.24705 1.17442 0.81411 0.75678 0.53105 0.91317 0.94056 0.74738 -0.06650 0.13378 0.24731 1.17436 0.81414 0.75084 0.52480 0.94597 0.88783 0.79073 0.16605 -0.02864 0.23977 0.51816 0.24563 0.51778 0.24564 0.51674 0.27504 0.50678 0.19362 0.50068 0.21312 0.51112 0.25913 0.51340 0.26977 0.51105 0.25871 0.51349 0.27143 0.51102 0.25565 0.51095 0.25656 0.50023 0.20946 0.51195 0.24484 0.50447 0.18255 0.51479 0.25486 0.51148 0.23265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.075587 -0.290156 -0.155185 -0.499764 -0.513065 0.417803 0.494115 -0.336340 -0.347683 -0.490307 -0.352487 -0.647089 -0.646616 0.503317 0.270007 -0.444825 -0.346644 -0.038813 -0.192064 -0.265873 0.236215 0.236578 0.208217 0.299592 0.286195 0.229753 0.216825 0.230246 0.215088 0.233330 0.232490 0.290309 0.243214 0.312981 0.230352 0.255873 0.00000 2.10694184e+00 9.21062733e-01 6.57849981e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3553 2.3411 0.1672 5.8471 -108.3723 -111.3737 -132.6518 4.5975 0.2869 1.4604 9.0936 6.0922 -15.1858 4.5975 0.2869 1.4604 483.0266 -22.1148 -5.1224 43.2753 -94.5880 -6.6634 36.8849 -9.9328 -0.9236 1.5289 -14852.2744 -1085.7497 -160.3391 683.5893 56.8217 281.4708 -25.9379 29.2426 -37.1120 -2669.7331 -2861.3348 -236.6333 12.0612 12.3505 72.1633 0 -1279.5906348 6.726E-9 2.789E-5 6.7608828,4.5294072,-11.29029,3.4181348,0.2132804,1.0857986 C01 [X(C15H16Cl1N3O1)] 2.1069418 0.9210627 0.065785 @ -0.000092378 0.000082147 0.000004230 0.000001362 0.000048150 0.000002686 0.000031375 -0.000059316 0.000021241 -0.000035395 0.000035274 -0.000022162 0.000001600 0.000029433 0.000000529 -0.000021001 0.000047104 -0.000042411 0.000036662 0.000000349 0.000011850 0.000037740 0.000021419 -0.000028434 0.000018359 -0.000025781 -0.000021154 -0.000047591 0.000005112 0.000013689 -0.000038997 -0.000012814 -0.000013633 0.000004948 0.000051921 -0.000014963 -0.000021171 -0.000046041 0.000008824 -0.000013034 -0.000007902 0.000002648 0.000025413 -0.000103699 0.000005733 0.000062272 0.000024546 0.000002968 0.000026635 0.000008735 -0.000000411 0.000036680 -0.000089571 -0.000004738 0.000007744 -0.000052222 -0.000003396 -0.000015481 0.000027399 0.000000958 0.000008167 -0.000005060 0.000040385 0.000036792 -0.000017483 0.000033999 0.000000120 0.000013362 0.000011922 0.000002159 0.000000332 0.000009918 0.000011281 -0.000004000 -0.000001013 0.000000667 0.000010889 -0.000009390 -0.000009431 0.000005938 0.000011626 0.000002282 0.000013583 0.000012461 -0.000010288 0.000004747 -0.000016853 -0.000015089 -0.000005958 -0.000012592 -0.000004060 -0.000004297 0.000005828 -0.000005703 -0.000004831 -0.000009668 -0.000008161 0.000012652 0.000001210 0.000000546 0.000003651 -0.000000998 -0.000003122 -0.000000444 -0.000000101 -0.000011901 -0.000007324 -0.000000789 273.6329999999998 AuxInfo=1/0/N:12,13,19,20,17,10,11,8,9,16,18,7,14,6,15,1,4,5,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClO1NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s3;s3;s5;s2s4s5;s14;s14;s1s16;s17;s18s19;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s5;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000295346 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:12,13,19,20,17,10,11,8,9,16,18,7,14,6,15,1,4,5,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClO1NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s3;s3;s5;s2s4s5;s14;s14;s1s16;s17;s18s19;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s5;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28712.inp" -scrdir="/scratch/" chk=000295346-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295346 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000043 0.077875 0.021579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.298699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.4518147346 240 556 240 76 76 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:12,13,19,20,17,10,11,8,9,16,18,7,14,6,15,1,4,5,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClO1NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s3;s3;s5;s2s4s5;s14;s14;s1s16;s17;s18s19;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s5;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089889 0.000000 13.164124 6.684468 0.000000 7.464099 2.357064 5.708576 0.000000 5.196141 2.364240 7.981490 2.332551 0.000000 11.762941 5.380732 1.401788 4.306956 6.583203 0.000000 8.885955 2.989648 4.280300 1.430284 3.719076 2.878515 0.000000 11.126072 5.391028 2.469732 3.740841 6.071154 1.430560 2.462498 0.000000 11.041535 4.275448 2.471807 3.785902 5.857181 1.430143 2.449629 2.439798 0.000000 9.734959 4.387255 3.752344 2.435201 4.736694 2.467065 1.418373 1.405614 2.803195 0.000000 9.640478 2.920986 3.763540 2.515751 4.465488 2.481066 1.418466 2.826978 1.406817 2.437666 0.000000 13.986615 7.852174 1.465602 6.549333 8.877421 2.482822 5.172322 2.878762 3.807783 4.284325 4.963628 0.000000 13.920298 7.104434 1.466390 6.579246 8.729777 2.483261 5.168623 3.807272 2.882801 4.949939 4.289315 2.540643 0.000000 4.114123 2.981811 9.241124 3.704086 1.418248 7.855503 5.036299 7.440736 7.000332 6.131097 5.593524 10.208523 9.882305 0.000000 6.560027 1.266453 6.698989 1.397363 1.415458 5.316051 2.538828 4.990471 4.483575 3.772354 3.080612 7.694144 7.365231 2.542578 0.000000 2.782327 4.384589 10.401340 4.723028 2.421061 9.002076 6.131622 8.433226 8.259216 7.063416 6.858443 11.269753 11.138257 1.424321 3.778289 0.000000 4.637491 2.894448 9.553668 4.438553 2.504582 8.219212 5.579568 8.041811 7.167326 6.843568 5.796321 10.663647 9.996696 1.422553 3.071484 2.459474 0.000000 1.828701 5.353560 11.661583 6.040021 3.708667 10.269738 7.422013 9.773333 9.438481 8.419596 8.031667 12.585873 12.320473 2.438191 4.971847 1.403128 2.808862 0.000000 4.101876 4.253989 10.935004 5.832280 3.770025 9.612308 6.989669 9.451884 8.526536 8.247140 7.172307 12.064500 11.327384 2.444532 4.477070 2.814560 1.410102 2.409936 0.000000 2.797464 5.343825 11.942265 6.545011 4.273391 10.581742 7.831001 10.266208 9.596904 8.978468 8.208255 12.986968 12.446210 2.856963 5.295028 2.465568 2.470905 1.406939 1.414593 0.000000 11.805364 6.414494 2.728496 4.589033 6.883382 2.198377 3.438752 1.093252 3.443844 2.153927 3.919801 2.535736 4.188129 8.282963 5.911507 9.179381 8.981560 10.549350 10.388469 11.132066 0.000000 11.668577 4.678651 2.725041 4.659159 6.548591 2.193814 3.425425 3.441541 1.093524 3.896357 2.147653 4.183723 2.533946 7.570361 5.138333 8.897569 7.546295 9.994709 8.845501 10.012256 4.367840 0.000000 9.417774 4.903128 4.627818 2.645482 4.713187 3.452525 2.184926 2.160406 3.902049 1.098931 3.438160 4.903129 5.921245 6.131087 4.041235 6.870622 7.039354 8.264142 8.409372 8.981721 2.455836 4.995275 0.000000 9.234398 2.208104 4.643511 2.763512 4.203636 3.467328 2.172413 3.918255 2.173839 3.427080 1.091278 5.935822 4.918767 5.123643 2.793850 6.480416 5.085595 7.535774 6.408709 7.546674 5.011029 2.470716 4.341716 0.000000 7.224405 3.242974 6.158172 1.022157 2.443878 4.782007 2.071005 3.928966 4.520584 2.525058 3.380753 6.806876 7.182024 3.857314 2.083430 4.605681 4.854928 5.990955 6.188028 6.700973 4.585995 5.479686 2.285137 3.761188 0.000000 13.878555 8.003778 2.144654 6.534998 8.850659 2.827042 5.225690 2.874548 4.184447 4.209417 5.199428 1.110255 3.287192 10.207647 7.740616 11.203774 10.747421 12.541865 12.151480 13.012756 2.330573 4.684480 4.687206 6.210109 6.692969 0.000000 15.042553 8.760068 2.106785 7.588220 9.907061 3.389954 6.189761 3.964494 4.578328 5.368944 5.843215 1.101573 2.579066 11.216586 8.686657 12.311146 11.608735 13.611755 13.000103 13.966599 3.623887 4.739002 6.004698 6.748666 7.886048 1.786452 0.000000 13.865622 7.981596 2.143681 6.520096 8.835611 2.817601 5.211226 2.869312 4.169277 4.200304 5.182497 1.110190 3.285242 10.189528 7.722662 11.189440 10.723278 12.525026 12.126111 12.990820 2.337071 4.668518 4.681520 6.191008 6.680212 1.793407 1.786884 0.000000 14.990651 8.204802 2.107207 7.610019 9.795938 3.390226 6.187185 4.576783 3.968358 5.831256 5.374699 2.579051 1.101633 10.967756 8.443111 12.209936 11.097606 13.405685 12.428995 13.545556 4.742568 3.622458 6.733517 6.020387 8.161563 3.350070 2.140489 3.358652 0.000000 13.764163 6.873614 2.143062 6.565369 8.615032 2.818179 5.206673 4.172168 2.870896 5.169967 4.200955 3.291076 1.109617 9.704183 7.235125 10.991804 9.733978 12.129114 11.032696 12.187633 4.676784 2.328996 6.180746 4.693961 7.238328 3.773277 3.363477 4.171863 1.786705 0.000000 13.779706 6.880770 2.145073 6.576486 8.628090 2.825384 5.217217 4.180010 2.879936 5.179698 4.211025 3.279992 1.109979 9.715348 7.245622 11.006021 9.739984 12.141714 11.037864 12.196155 4.683552 2.335894 6.190650 4.703255 7.249274 4.167995 3.344537 3.756284 1.787172 1.792804 0.000000 5.115044 3.248601 8.132649 2.446026 1.022087 6.734059 3.870401 6.014375 6.208857 4.620229 4.876033 8.882674 9.024171 2.066019 2.095770 2.511319 3.376739 3.910316 4.510493 4.756880 6.700842 7.016527 4.361470 4.821696 2.114982 8.778759 9.948762 8.769633 10.055447 8.976127 8.993135 0.000000 2.892063 4.912614 10.416871 4.716563 2.646702 9.017080 6.146191 8.287657 8.433647 6.887028 7.065313 11.161405 11.278124 2.198445 4.060197 1.095917 3.459851 2.169027 3.910308 3.448947 8.929292 9.176524 6.528595 6.850235 4.363923 11.031166 12.231674 11.021795 12.321520 11.191409 11.208860 2.286820 0.000000 5.727836 2.171584 8.832631 4.165255 2.750793 7.546928 5.097217 7.536534 6.393638 6.450975 5.075629 10.021783 9.160816 2.174125 2.773567 3.443602 1.090436 3.899260 2.187107 3.461982 8.535910 6.665982 6.810517 4.248032 4.789203 10.165842 10.918599 10.138692 10.261841 8.863004 8.865682 3.751536 4.358497 0.000000 4.965653 4.681814 11.324115 6.544557 4.661959 10.052575 7.582140 10.033413 8.870680 8.905990 7.576533 12.529790 11.584011 3.433422 5.152950 3.909934 2.164401 3.404531 1.095376 2.168679 11.016636 9.062092 9.171629 6.705417 7.014238 12.668845 13.416781 12.640001 12.680737 11.238235 11.239893 5.484441 5.005679 2.510322 0.000000 2.934824 6.358632 12.995322 7.635388 5.365829 11.643101 8.911651 11.352070 10.628220 10.069513 9.248873 14.059657 13.461245 3.949728 6.373506 3.453005 3.464664 2.181354 2.194943 1.092790 12.223289 11.002773 10.072587 8.547943 7.790679 14.092427 15.030943 14.069454 14.562216 13.181066 13.188823 5.826529 4.344523 4.372079 2.519221 0.000000 C15H16ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:12,13,19,20,17,10,11,8,9,16,18,7,14,6,15,1,4,5,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:36ClO1NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7s8;s7s9;s3;s3;s5;s2s4s5;s14;s14;s1s16;s17;s18s19;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s5;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2966935 0.0816775 0.0769144 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= 12246 NPrTT= 61892 LenC2= 9511 LenP2D= 30084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.08D-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= 213 213 214 214 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1279.19836629742 -1279.07064126392 0.127725033504 -1279.43371373124 -0.363072467318 -1279.45853967898 -0.024825947748 -1279.57711578405 -0.118576105068 -1279.58930944195 -0.012193657897 -1279.59026082976 -0.000951387814 -1279.59050325441 -0.000242424652 -1279.59051847123 -0.000015216819 -1279.59064642030 -0.000127949063 -1279.59064912919 -0.000002708894 -1279.59064742624 0.000001702947 -1279.59065030598 -0.000002879739 -1279.59065036720 -0.000000061212 -1279.59065036949 -0.000000002293 -1279.59065036973 -0.000000000241 -1279.59065036972 0.000000000004 -1279.59065036973 -0.000000000007 -1279.59065037 18 1.274212550520e+03 -5.923840290797e+03 1.908585275172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 9.07D+02 1.84D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.11D+02 3.21D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 9.24D-01 1.17D-01. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 7.59D-04 3.97D-03. 85 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.12D-07 2.94D-05. 13 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.41D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.04D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.612 1.044 195.876 0.014 0.108 86.057 629.637 -0.611 425.201 0.102 0.269 129.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2734S 2018-04-22T23:23:33.000+02:00 -100.69921 -18.73785 -14.04925 -14.04488 -14.01941 -10.03902 -9.96661 -9.96638 -9.94287 -9.94014 -9.93119 -9.92971 -9.92007 -9.91371 -9.91162 -9.90642 -9.90180 -9.89929 -9.89461 -9.89323 -9.17826 -7.00397 -6.99029 -6.99002 -0.96909 -0.87832 -0.86509 -0.85810 -0.80292 -0.76280 -0.75093 -0.69571 -0.67905 -0.67459 -0.66343 -0.65734 -0.61577 -0.58048 -0.56785 -0.56303 -0.53141 -0.52018 -0.50584 -0.49054 -0.47613 -0.46015 -0.44214 -0.43305 -0.41379 -0.41314 -0.40456 -0.40015 -0.39587 -0.38336 -0.37586 -0.37417 -0.36478 -0.36295 -0.35881 -0.35560 -0.34260 -0.33835 -0.33407 -0.33111 -0.31801 -0.30325 -0.29652 -0.27888 -0.26619 -0.26475 -0.22248 -0.22194 -0.22039 -0.21760 -0.19849 -0.15227 -0.04855 -0.04253 -0.03207 -0.01420 -0.01329 0.01688 0.02255 0.06941 0.07420 0.07976 0.09468 0.09481 0.09820 0.11048 0.11704 0.12582 0.13302 0.13996 0.14107 0.14245 0.14724 0.15203 0.15446 0.16584 0.17145 0.18268 0.18533 0.20182 0.20484 0.21514 0.22005 0.22627 0.23209 0.23293 0.25145 0.26460 0.27317 0.27561 0.27837 0.28527 0.29129 0.30010 0.30139 0.30975 0.31478 0.32433 0.32689 0.32800 0.33015 0.34536 0.34544 0.34996 0.35066 0.35378 0.35772 0.36896 0.37619 0.37671 0.37870 0.39415 0.40034 0.40682 0.40806 0.41204 0.41395 0.41835 0.41975 0.42501 0.43293 0.44488 0.44658 0.45689 0.47112 0.48127 0.49430 0.49549 0.50509 0.51397 0.52958 0.55752 0.55855 0.58107 0.59613 0.60610 0.61004 0.62090 0.62569 0.63620 0.64285 0.66703 0.66933 0.67221 0.68568 0.69572 0.70673 0.74641 0.75884 0.77344 0.78446 0.79238 0.80204 0.83320 0.84534 0.86112 0.89294 0.90560 0.91588 0.92236 0.93798 0.96333 0.97045 0.98529 0.99680 1.01168 1.02506 1.02890 1.02988 1.05235 1.05477 1.08959 1.09498 1.09698 1.10824 1.11838 1.12915 1.15487 1.17822 1.19665 1.22267 1.28795 1.29555 1.30007 1.34511 1.36896 1.40296 1.45475 1.48152 1.51712 1.57955 1.73906 5.87838 5.91104 5.91346 8.81018 22.26274 22.31730 22.40760 22.52422 22.52566 22.55689 22.56923 22.58257 22.58724 22.63734 22.63996 22.67538 22.73794 22.76761 22.79101 31.46701 31.52070 31.56254 41.55585 217.71176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.075564 -0.290241 -0.155137 -0.499839 -0.513038 0.417697 0.494325 -0.336372 -0.347746 -0.490340 -0.352565 -0.646953 -0.646782 0.503367 0.270147 -0.444830 -0.346759 -0.038829 -0.192123 -0.265838 0.236259 0.236596 0.208238 0.299591 0.286208 0.229736 0.216790 0.230233 0.215116 0.233376 0.232525 0.290300 0.243226 0.312998 0.230364 0.255865 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 O N N N C C C C C C C C C C C C C C C -0.075564 -0.290241 -0.155137 -0.213630 -0.222737 0.417697 0.494325 -0.100113 -0.111150 -0.282102 -0.052974 0.029805 0.034235 0.503367 0.270147 -0.201604 -0.033761 -0.038829 0.038241 -0.009973 0.00000 -2.06909724e+00 -1.00483492e+00 7.91279100e-03 4.08612099e+02 1.04438130e+00 1.95876389e+02 1.38065595e-02 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