Gaussian 09 GINC-KIMIK2105 CBGUSER 000163715 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.5889999999998 0 1 AuxInfo=1/0/N:16,18,13,12,11,15,9,10,8,14,17,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,18.1/rA:26ClO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s5;s8;s6s10;s9;s9;s2s7s8;s1s12;s13;s3s4s10;s15s16;s11;s12;s13;s16;s18;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13363.inp" -scrdir="/scratch/" chk=000163715.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000163715 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 15 16 16 18 15 14 17 26 17 6 8 9 11 14 24 25 10 14 12 13 11 17 19 15 20 16 21 18 18 22 23 1.721 1.2505 1.37 0.981 1.2484 1.3501 1.3711 1.383 1.3358 1.3975 1.015 1.0144 1.3735 1.4317 1.3949 1.3949 1.4078 1.4322 1.0809 1.3948 1.088 1.3948 1.0777 1.3948 1.3949 1.0862 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 8 5 14 14 24 5 5 10 5 5 12 8 8 11 6 6 10 9 9 15 9 9 16 2 2 7 1 1 12 13 13 18 3 3 4 15 15 16 3 5 5 5 6 7 7 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 26 8 9 9 11 24 25 25 10 14 14 12 13 13 11 17 17 10 19 19 15 20 20 16 21 21 7 8 8 12 18 18 18 22 22 4 10 10 16 23 23 111.6579 112.9767 120.2444 126.7789 103.5649 122.0396 120.9129 117.0475 106.2772 125.0352 128.6876 120.0259 119.9761 119.998 104.4741 126.6025 128.9234 112.7072 118.4308 128.862 120.0014 120.9757 119.0196 120.0028 124.401 115.1727 118.7195 123.5146 117.7564 120.0425 119.9609 119.9966 119.9921 120.0733 119.9132 120.4169 113.335 126.2481 120.0092 120.805 119.1847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 8 9 6 6 9 9 6 6 8 8 5 5 24 24 25 25 5 5 14 14 5 5 10 10 5 5 13 13 5 5 12 12 8 8 17 17 8 8 11 11 9 9 20 20 9 9 21 21 1 1 12 12 13 13 22 22 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 6 6 8 8 8 8 9 9 9 9 11 11 14 14 14 14 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 10 11 11 10 14 10 14 12 13 12 13 10 19 2 8 2 8 11 17 11 17 2 7 2 7 15 20 15 20 16 21 16 21 6 19 6 19 3 4 3 4 1 18 1 18 18 22 18 22 16 23 16 23 15 23 15 23 -0.0301 -179.9738 0.0025 -179.9889 0.0069 -179.9954 179.9976 -0.0046 -29.9947 149.9937 150.0151 -29.9964 -0.0111 -179.9982 179.471 0.5557 -0.6338 -179.5491 -0.0126 -179.9938 179.9897 0.0085 91.1371 -90.0039 -88.8657 89.9934 179.9785 -0.6821 -0.0099 179.3295 -179.9845 -7.8243 0.0039 172.1642 0.0153 -179.9991 179.9959 -0.0186 179.9245 -0.0153 -0.0521 -179.9919 -179.934 0.0044 0.7137 -179.3479 0.0076 178.3216 -172.8488 5.4651 179.9456 0.3267 0.0071 -179.6118 -0.0132 179.6119 -178.3298 1.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7270 LenP2D= 24183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00720 0.01256 0.01359 0.01887 0.02003 0.02087 0.02124 0.02145 0.02157 0.02157 0.02159 0.02164 0.02170 0.02183 0.02185 0.02301 0.02569 0.03156 0.03622 0.04276 0.06099 0.08142 0.14377 0.15350 0.15858 0.15993 0.16004 0.16061 0.16205 0.17095 0.18569 0.21546 0.22381 0.23554 0.24280 0.24565 0.25023 0.25112 0.25213 0.26041 0.27255 0.29206 0.30708 0.34365 0.35084 0.35211 0.35288 0.35974 0.36703 0.39392 0.40043 0.41340 0.42470 0.42632 0.43887 0.44952 0.45397 0.46260 0.46501 0.46884 0.47222 0.49058 0.49989 0.51316 0.52607 0.53471 0.57409 0.75883 0.83140 0.83939 1.68927 RFO step: Lambda=-5.22098398D-06. 1 2 3 0.00241532 0.00000306 0.00000000 0.00000302 0.00000229 0.00000229 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 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 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 3.44506 2.40277 2.63718 1.87991 2.39405 2.65982 2.62899 2.73024 2.55580 2.59402 1.95911 1.92865 2.70368 2.86050 2.66973 2.66750 2.70486 2.76004 2.05446 2.65566 2.06355 2.66279 2.06426 2.65972 2.67317 2.06792 2.06620 1.90059 1.96570 2.02641 2.28988 1.82386 2.13081 2.03332 2.10697 1.83517 2.11999 2.31557 2.05179 2.11241 2.11673 1.84514 2.27521 2.16246 1.95458 2.10386 2.22467 2.05989 2.10015 2.12313 2.07866 2.10506 2.09945 2.14896 2.11230 2.02184 2.06999 2.07779 2.13540 2.11068 2.08897 2.08353 2.09807 1.95182 2.23306 2.06471 2.10492 2.11354 0.00804 -3.11242 0.00825 -3.08663 -0.02058 2.97215 3.06526 -0.22520 -0.76615 2.30422 2.43276 -0.78005 0.00798 3.13732 -3.00640 0.12140 -0.03024 3.09757 0.02375 -3.08893 -2.94492 0.22558 -0.21357 2.94150 2.73206 -0.39605 3.09598 -0.04071 0.02579 -3.11090 -3.09396 0.05473 -0.02625 3.12244 -0.02046 3.13443 3.09460 -0.03370 -3.04942 0.11533 0.12570 -2.99273 3.13318 -0.01017 -0.01339 3.12645 0.01074 -3.13399 -3.13793 0.00053 3.13521 -0.00164 -0.00462 -3.14147 0.00436 3.14119 -3.13411 0.00272 -0.00011 0.00018 -0.00012 0.00000 0.00000 0.00017 -0.00019 -0.00018 -0.00018 -0.00008 0.00004 0.00000 0.00059 0.00020 -0.00003 0.00001 0.00006 0.00006 0.00001 -0.00006 0.00000 -0.00002 0.00005 0.00008 -0.00006 0.00001 -0.00001 0.00002 0.00021 0.00009 -0.00030 -0.00008 0.00018 -0.00016 -0.00004 -0.00018 -0.00098 0.00116 0.00008 -0.00015 0.00007 -0.00010 0.00086 -0.00076 0.00015 -0.00007 -0.00007 -0.00003 0.00002 0.00001 -0.00004 -0.00014 0.00018 -0.00038 -0.00041 0.00079 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00030 -0.00018 0.00049 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00006 0.00011 -0.00003 0.00014 -0.00008 0.00009 0.00004 0.00004 0.00009 0.00009 -0.00006 -0.00001 0.00005 0.00009 -0.00006 -0.00003 -0.00001 -0.00002 0.00009 0.00008 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00009 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00022 -0.00013 0.00042 0.00000 -0.00014 0.00039 -0.00020 -0.00034 0.00001 0.00015 0.00014 0.00005 0.00000 -0.00009 0.00002 -0.00011 -0.00003 -0.00009 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00006 0.00008 -0.00003 -0.00001 -0.00020 -0.00008 -0.00006 0.00009 -0.00008 -0.00022 0.00017 -0.00015 0.00013 -0.00024 -0.00004 0.00016 0.00005 -0.00018 -0.00003 -0.00028 0.00032 0.00006 -0.00004 -0.00002 0.00005 -0.00001 -0.00005 0.00021 0.00042 -0.00063 0.00020 -0.00009 -0.00011 -0.00004 -0.00006 0.00009 -0.00007 0.00004 0.00003 -0.00006 -0.00010 0.00016 -0.00010 0.00009 0.00001 0.00004 0.00015 -0.00004 0.00117 0.00006 -0.00084 -0.00138 -0.00229 0.00043 0.00076 0.00192 0.00224 -0.00001 0.00013 0.00098 0.00122 -0.00053 -0.00030 -0.00006 -0.00042 0.00101 0.00065 -0.00064 -0.00087 -0.00182 -0.00206 0.00009 0.00017 -0.00025 -0.00017 -0.00017 -0.00060 0.00018 -0.00024 0.00005 -0.00010 0.00036 0.00021 0.00112 0.00125 0.00071 0.00084 0.00014 0.00014 0.00007 0.00006 -0.00001 0.00007 0.00043 0.00051 0.00002 0.00001 0.00002 0.00001 -0.00009 -0.00008 -0.00017 -0.00016 -0.00043 0.00021 -0.00014 0.00001 0.00009 0.00037 0.00009 -0.00017 -0.00005 0.00016 0.00007 0.00007 0.00021 -0.00016 0.00000 0.00009 0.00003 -0.00009 0.00003 -0.00012 0.00004 0.00003 0.00007 0.00021 -0.00016 0.00006 -0.00001 0.00005 0.00014 -0.00004 -0.00012 -0.00011 0.00036 -0.00066 -0.00039 -0.00023 -0.00069 0.00080 -0.00026 0.00017 0.00007 0.00017 0.00037 -0.00051 0.00004 0.00002 -0.00005 0.00008 0.00001 -0.00008 -0.00012 -0.00086 0.00099 -0.00071 -0.00002 0.00076 0.00006 0.00013 -0.00019 0.00001 -0.00009 0.00008 -0.00022 0.00002 0.00020 0.00015 -0.00008 -0.00007 -0.00029 -0.00033 0.00046 0.00069 0.00004 -0.00057 -0.00024 -0.00084 0.00243 0.00209 0.00270 0.00237 -0.00079 0.00006 0.00239 0.00423 -0.00232 -0.00047 -0.00049 -0.00201 0.00041 -0.00110 0.00158 -0.00022 0.00062 -0.00118 -0.00015 -0.00060 0.00018 -0.00027 -0.00011 -0.00046 -0.00047 -0.00082 0.00083 -0.00009 0.00224 0.00132 0.00075 0.00071 -0.00102 -0.00106 -0.00019 0.00023 0.00027 0.00069 0.00036 -0.00030 0.00070 0.00004 0.00008 0.00014 -0.00033 -0.00027 0.00003 -0.00003 0.00069 0.00063 -0.00021 0.00008 0.00028 0.00001 -0.00004 0.00076 -0.00010 -0.00050 -0.00004 0.00032 0.00021 0.00013 0.00021 -0.00026 0.00002 -0.00002 0.00000 -0.00018 0.00003 -0.00011 0.00004 0.00003 0.00011 0.00014 -0.00008 0.00003 -0.00001 -0.00015 0.00006 -0.00010 -0.00003 -0.00019 0.00013 -0.00051 -0.00055 -0.00010 -0.00093 0.00076 -0.00011 0.00022 -0.00012 0.00015 0.00009 -0.00019 0.00010 -0.00002 -0.00006 0.00013 0.00000 -0.00013 0.00009 -0.00045 0.00036 -0.00052 -0.00011 0.00065 0.00002 0.00007 -0.00010 -0.00006 -0.00005 0.00011 -0.00028 -0.00008 0.00036 0.00005 0.00001 -0.00006 -0.00025 -0.00018 0.00043 0.00186 0.00010 -0.00141 -0.00162 -0.00313 0.00286 0.00285 0.00462 0.00462 -0.00079 0.00018 0.00337 0.00545 -0.00285 -0.00077 -0.00056 -0.00243 0.00142 -0.00045 0.00094 -0.00109 -0.00120 -0.00323 -0.00006 -0.00043 -0.00007 -0.00045 -0.00028 -0.00106 -0.00028 -0.00106 0.00087 -0.00019 0.00260 0.00154 0.00187 0.00196 -0.00031 -0.00022 -0.00004 0.00037 0.00034 0.00075 0.00035 -0.00023 0.00112 0.00055 0.00010 0.00015 -0.00031 -0.00026 -0.00006 -0.00011 0.00052 0.00047 3.44485 2.40285 2.63746 1.87992 2.39401 2.66058 2.62889 2.72974 2.55576 2.59434 1.95932 1.92877 2.70389 2.86024 2.66974 2.66748 2.70485 2.75985 2.05449 2.65555 2.06360 2.66281 2.06437 2.65986 2.67309 2.06795 2.06618 1.90044 1.96576 2.02630 2.28985 1.82367 2.13094 2.03281 2.10643 1.83506 2.11907 2.31633 2.05168 2.11263 2.11662 1.84529 2.27530 2.16227 1.95468 2.10383 2.22461 2.06002 2.10016 2.12300 2.07875 2.10461 2.09981 2.14844 2.11220 2.02248 2.07002 2.07786 2.13530 2.11062 2.08892 2.08364 2.09779 1.95174 2.23342 2.06476 2.10494 2.11348 0.00778 -3.11260 0.00867 -3.08477 -0.02047 2.97075 3.06364 -0.22833 -0.76330 2.30708 2.43738 -0.77544 0.00719 3.13751 -3.00303 0.12685 -0.03308 3.09680 0.02320 -3.09136 -2.94350 0.22513 -0.21262 2.94042 2.73086 -0.39928 3.09592 -0.04115 0.02572 -3.11135 -3.09424 0.05367 -0.02653 3.12138 -0.01958 3.13424 3.09720 -0.03216 -3.04756 0.11729 0.12538 -2.99295 3.13314 -0.00980 -0.01304 3.12721 0.01109 -3.13422 -3.13680 0.00107 3.13531 -0.00149 -0.00493 3.14145 0.00430 3.14108 -3.13359 0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001158 0.000218 0.008873 0.002415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.223928e-06 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 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 15 16 16 18 15 14 17 26 17 6 8 9 11 14 24 25 10 14 12 13 11 17 19 15 20 16 21 18 18 22 23 1.823 1.2715 1.3955 0.9948 1.2669 1.4075 1.3912 1.4448 1.3525 1.3727 1.0367 1.0206 1.4307 1.5137 1.4128 1.4116 1.4313 1.4605 1.0872 1.4053 1.092 1.4091 1.0924 1.4075 1.4146 1.0943 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 17 6 6 8 5 14 14 24 5 5 10 5 5 12 8 8 11 6 6 10 9 9 15 9 9 16 2 2 7 1 1 12 13 13 18 3 3 4 15 15 16 3 5 5 5 6 7 7 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 26 8 9 9 11 24 25 25 10 14 14 12 13 13 11 17 17 10 19 19 15 20 20 16 21 21 7 8 8 12 18 18 18 22 22 4 10 10 16 23 23 108.896 112.6262 116.1046 131.2003 104.4994 122.0866 116.5004 120.7207 105.1473 121.4667 132.6723 117.5589 121.032 121.2799 105.7188 130.36 123.9001 111.9894 120.542 127.4643 118.023 120.3299 121.6464 119.0983 120.6108 120.2897 123.1264 121.0261 115.8427 118.6018 119.0488 122.3493 120.9329 119.6892 119.3777 120.2107 111.8313 127.945 118.2994 120.6033 121.0968 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-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 26 26 8 9 6 6 9 9 6 6 8 8 5 5 24 24 25 25 5 5 14 14 5 5 10 10 5 5 13 13 5 5 12 12 8 8 17 17 8 8 11 11 9 9 20 20 9 9 21 21 1 1 12 12 13 13 22 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 17 17 6 6 8 8 8 8 9 9 9 9 11 11 14 14 14 14 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 10 11 11 10 14 10 14 12 13 12 13 10 19 2 8 2 8 11 17 11 17 2 7 2 7 15 20 15 20 16 21 16 21 6 19 6 19 3 4 3 4 1 18 1 18 18 22 18 22 16 23 16 23 15 23 15 0.4606 -178.3285 0.4725 -176.851 -1.1789 170.2919 175.6263 -12.9029 -43.8972 132.0224 139.3868 -44.6936 0.4574 179.7554 -172.2542 6.9557 -1.7324 177.4774 1.3611 -176.9825 -168.7315 12.9249 -12.2364 168.5358 156.5357 -22.6921 177.3865 -2.3327 1.4776 -178.2415 -177.2711 3.1358 -1.5041 178.9028 -1.1721 179.5896 177.3073 -1.931 -174.7191 6.6079 7.202 -171.471 179.5178 -0.5827 -0.7669 179.1326 0.6155 -179.5643 -179.79 0.0302 179.6344 -0.0941 -0.2647 180.0068 0.2495 179.9766 -179.5712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 0 257.5889999999998 AuxInfo=1/0/N:16,18,13,12,11,15,9,10,8,14,17,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,18.1/rA:26ClO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s5;s8;s6s10;s9;s9;s2s7s8;s1s12;s13;s3s4s10;s15s16;s11;s12;s13;s16;s18;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.475607 0.000000 9.372783 5.050485 0.000000 9.284780 3.403963 2.273096 0.000000 5.107914 3.295063 4.493715 4.291944 0.000000 5.325713 4.440363 4.176515 4.669401 1.350051 0.000000 7.046265 2.279467 5.079558 3.469211 3.320325 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0.27282 0.23740 -0.03242 -0.28402 -0.00146 -0.21595 -0.01313 0.00930 0.14451 0.18953 0.08334 0.19083 -0.01771 0.23220 0.39844 -0.11453 0.08780 0.21005 -0.10906 -0.03309 -0.19958 -0.16660 -0.00166 0.14739 0.02968 -0.10507 -0.10315 0.11734 0.03586 -0.09131 0.11449 0.05190 -0.02627 -0.11072 0.13051 -0.04473 0.06183 0.01072 -0.11342 -0.10492 0.16036 0.43264 -0.32173 0.38474 0.77497 0.33794 -1.22650 0.26017 0.38688 -0.69069 0.04050 0.38268 -0.43146 0.35814 0.43357 -0.30463 0.63568 -0.27711 0.22318 0.29345 0.04465 0.89148 0.18751 -0.00241 0.41468 -0.11264 -0.12600 0.32758 -0.06068 -0.11063 0.11656 0.01153 0.09561 -0.03579 -0.13510 -0.23492 0.18293 -0.00083 0.00061 -0.00089 -0.01118 -0.02329 -0.00731 -0.03434 -0.02958 0.01866 -0.07617 -0.02976 0.01194 -0.00227 -0.03583 -0.00300 -0.00270 -0.00812 0.00553 -0.01226 -0.00388 0.00081 -0.00232 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22404 0.97440 1.00980 1.08922 0.92243 1.79224 1.79609 1.80057 0.22760 0.22739 0.22758 0.79627 0.84407 0.89494 0.71058 0.79480 0.91886 1.13250 0.85917 0.97353 0.86551 1.02379 1.18485 1.17546 0.36352 0.32418 0.32661 1.13227 0.85946 0.94878 0.87571 1.02116 1.18658 1.26886 0.21877 0.39796 0.51057 1.13252 0.85916 0.97439 0.86066 1.26989 1.08757 1.02385 0.41467 0.24648 0.37180 1.15918 0.83085 0.84071 0.71474 1.02379 0.95924 1.11941 0.14810 0.07997 0.39764 1.15997 0.83006 0.90689 0.80884 1.05620 0.89195 0.91503 0.09895 0.04480 0.28382 1.15917 0.83125 0.83153 0.72377 1.17104 0.99540 0.96429 0.54047 0.21388 0.16241 1.17416 0.81390 0.76516 0.23742 0.86404 0.93060 0.86442 -0.00478 -0.10347 0.19160 1.17424 0.81406 0.76817 0.23723 0.83734 0.94353 0.85718 -0.07796 -0.16746 0.12687 1.17416 0.81393 0.75105 0.43372 0.91514 0.91502 0.86755 0.00272 -0.11918 0.24186 1.17432 0.81402 0.76766 0.53216 0.86225 0.96982 0.79582 0.11495 0.17536 0.20718 1.17429 0.81400 0.74913 0.53450 0.90343 0.94311 0.80439 0.01378 0.21812 0.21485 1.17428 0.81402 0.75333 0.53400 0.95554 0.90683 0.79924 0.11061 0.10940 0.22783 1.17444 0.81394 0.79411 0.20872 0.75662 0.91818 0.85006 0.14782 0.14763 0.02517 1.17435 0.81397 0.75187 0.61389 0.87716 0.89277 0.83524 -0.03662 -0.00104 0.21444 1.17438 0.81409 0.75645 0.52725 0.92081 0.92646 0.77819 -0.03738 0.15436 0.21201 1.17452 0.81380 0.80386 0.20098 0.90692 0.82639 0.75385 0.13909 0.09044 0.16859 1.17435 0.81406 0.75423 0.51661 0.95455 0.88981 0.78899 0.16903 -0.01837 0.18571 0.51282 0.19409 0.50932 0.19258 0.51492 0.17001 0.51811 0.23460 0.51547 0.22435 0.49404 0.18377 0.48893 0.17100 0.47574 0.13475 0.4454 0.1234 3.0135 3.0487 -104.7273 -110.7152 -105.6001 16.8475 -5.2335 5.1533 2.2869 -3.7010 1.4141 16.8475 -5.2335 5.1533 -166.7690 38.4992 -0.9604 -18.5314 -10.3832 -16.9261 -45.0434 20.7759 14.1599 -14.3850 -5110.2302 -1317.7503 -291.2900 506.4941 -93.7110 177.3209 75.4793 -84.1473 50.1772 -1183.8520 -1024.0940 -258.8708 -15.3707 -57.6560 36.7713 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 0 257.5889999999998 AuxInfo=1/0/N:16,18,13,12,11,15,9,10,8,14,17,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,18.1/rA:26ClO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s5;s8;s6s10;s9;s9;s2s7s8;s1s12;s13;s3s4s10;s15s16;s11;s12;s13;s16;s18;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.261081 0.000000 9.391092 5.923835 0.000000 9.575746 4.659307 2.309054 0.000000 5.223273 2.907033 4.535261 4.451009 0.000000 5.418455 4.271071 4.123155 4.756004 1.407517 0.000000 8.287753 2.325647 4.614215 2.723822 3.723388 4.771432 0.000000 6.468204 2.427359 3.758244 3.169674 1.391204 2.328779 2.446856 0.000000 4.094313 2.936988 5.979193 5.743139 1.444783 2.420346 4.479447 2.582785 0.000000 7.330527 3.774751 2.365730 2.452294 2.241123 2.308167 3.119695 1.430726 3.669239 0.000000 6.716191 4.621987 2.784283 3.739772 2.182545 1.352471 4.460084 2.281520 3.530369 1.431348 0.000000 2.784118 3.947921 6.775862 6.833080 2.443764 2.875909 5.684871 3.707257 1.412759 4.603748 4.149733 0.000000 4.629354 2.892574 6.788422 6.183451 2.486500 3.591872 4.511526 3.209307 1.411583 4.455933 4.567721 2.461572 0.000000 6.916339 1.271491 4.741262 3.414518 2.534821 3.751741 1.372696 1.513710 3.150938 2.697062 3.773057 4.322112 3.313486 0.000000 1.823045 4.682869 8.156425 8.095800 3.724212 4.217447 6.673203 4.930626 2.415854 5.941213 5.520238 1.405314 2.806319 5.310499 0.000000 4.103918 3.861362 8.174592 7.572511 3.764127 4.737200 5.732366 4.584809 2.431597 5.838641 5.845242 2.830646 1.409086 4.551605 2.422755 0.000000 8.767189 4.635250 1.395538 1.266878 3.678973 3.695284 3.226880 2.624241 5.082093 1.460549 2.552245 6.049032 5.741949 3.411770 7.381363 7.144345 0.000000 2.792164 4.674755 8.798214 8.446078 4.266240 5.009464 6.722806 5.315172 2.822794 6.487267 6.263660 2.464254 2.456782 5.434784 1.407461 1.414582 7.881923 0.000000 7.333426 5.694689 2.607050 4.189317 3.221964 2.122619 5.382184 3.342124 4.493031 2.263574 1.087171 4.947439 5.560372 4.811350 6.300666 6.793444 2.928370 7.129546 0.000000 2.928915 4.489678 6.480873 6.839309 2.654658 2.647837 6.030907 3.895316 2.178621 4.519196 3.856099 1.091985 3.448361 4.708305 2.185784 3.922516 5.933141 3.456684 4.503003 0.000000 5.721695 2.715531 6.510325 5.646237 2.729570 3.905162 3.902344 3.018871 2.180861 4.255225 4.623411 3.450910 1.092360 2.925072 3.898668 2.175192 5.372314 3.445572 5.634334 4.349736 0.000000 4.963930 4.356427 8.900825 8.111270 4.652041 5.675737 6.116116 5.305573 3.424433 6.586977 6.709613 3.924933 2.170358 5.082555 3.415514 1.094296 7.807033 2.171931 7.669769 5.016779 2.502052 0.000000 2.923069 5.591739 9.890817 9.513175 5.359412 6.067649 7.696960 6.395372 3.916134 7.580078 7.340059 3.450593 3.451128 6.436632 2.177916 2.189569 8.970969 1.093386 8.183354 4.355809 4.353985 2.516183 0.000000 8.909908 3.257940 3.825123 1.742940 4.012146 4.813502 1.036718 2.631525 5.010889 2.797843 4.221293 6.215948 5.171606 2.114469 7.317245 6.476790 2.475923 7.458739 5.006715 6.449509 4.538365 6.896750 8.471853 0.000000 8.758246 2.527663 5.530605 3.495253 4.557502 5.696795 1.020597 3.371367 5.120027 4.127127 5.456324 6.291033 4.985877 2.043563 7.152516 6.064151 4.163434 7.082422 6.387690 6.704233 4.349296 6.327412 7.984558 1.788139 0.000000 10.359562 6.563258 0.994808 2.360196 5.444589 5.107218 4.980014 4.544207 6.883458 3.222818 3.773507 7.727211 7.620046 5.343803 9.101793 9.019993 1.958665 9.702901 3.562761 7.450008 7.258285 9.698056 10.795837 4.070687 5.810077 0.000000 0.8228880 0.1933489 0.1667087 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7193 LenP2D= 23786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.74D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1272.45749639026 -1271.90249184681 0.555004543452 -1272.53193265559 -0.629440808782 -1272.72169272650 -0.189760070914 -1272.82566936174 -0.103976635232 -1272.84451653786 -0.018847176122 -1272.84801725759 -0.003500719728 -1272.84872695737 -0.000709699782 -1272.84882059555 -0.000093638178 -1272.84883351540 -0.000012919857 -1272.84884632422 -0.000012808812 -1272.84884297252 0.000003351693 -1272.84884692966 -0.000003957138 -1272.84884690403 0.000000025629 -1272.84884698732 -0.000000083287 -1272.84884699327 -0.000000005951 -1272.84884699382 -0.000000000549 -1272.84884699380 0.000000000015 -1272.84884699385 -0.000000000050 -1272.84884699 19 1.269240766152e+03 -5.727151966310e+03 1.817808742674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75222841e-01 4.85298435e-02 1.18558315e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031924728 -0.026748461 0.013512553 -0.001949744 0.012220502 -0.026088131 0.001306491 -0.029281409 -0.004150915 -0.002116767 0.017457474 0.003855170 -0.003103878 0.020828810 0.001590035 0.004288700 -0.029578482 -0.002779723 0.004059161 -0.018202285 -0.003434383 0.009565022 -0.010355761 0.003273851 0.023528327 0.011234240 0.000474417 -0.008593216 -0.014050446 -0.002187327 -0.014149301 -0.034334189 -0.004209247 0.003388370 -0.017479630 0.007907294 0.005093959 0.015020839 -0.012965076 -0.005938381 0.054319631 0.036325983 -0.025692063 0.020484407 -0.010735505 0.002180795 -0.000298294 0.001396791 -0.014527730 0.012659621 0.002300953 0.016543994 0.009440555 -0.000275686 -0.005349773 -0.002529838 -0.000508586 -0.004027407 -0.003270113 -0.000516420 -0.012168914 0.001294719 -0.000538742 0.000829355 0.004736195 -0.001749977 0.006022485 -0.000390572 0.000678875 -0.000971738 -0.004545014 0.002996918 -0.001662297 0.005531710 -0.005162655 -0.008480179 0.005835793 0.000989534 0.054319631 0.014205162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1272.88034691153 -1272.88180913653 -0.001462224996 -1272.88175048424 0.000058652292 -1272.88182549490 -0.000075010666 -1272.88182565604 -0.000000161132 -1272.88187543875 -0.000049782715 -1272.88187482172 0.000000617033 -1272.88187561509 -0.000000793374 -1272.88187574553 -0.000000130442 -1272.88187579155 -0.000000046016 -1272.88187579501 -0.000000003456 -1272.88187579519 -0.000000000184 -1272.88187579519 0.000000000002 -1272.88187579518 0.000000000009 -1272.88187580 14 1.267928113777e+03 -5.669579538036e+03 1.789978932238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706562 -18.835569 -18.795092 -18.745422 -14.116505 -14.055176 -14.022318 -10.072239 -10.028348 -9.992753 -9.976571 -9.976013 -9.956375 -9.956107 -9.931514 -9.929829 -9.928689 -9.928202 -9.185571 -7.011412 -6.997566 -6.997211 -1.044782 -0.999713 -0.962549 -0.957656 -0.836401 -0.829920 -0.802798 -0.770397 -0.759196 -0.704985 -0.682299 -0.652310 -0.601341 -0.594279 -0.572814 -0.559771 -0.521478 -0.518919 -0.491562 -0.477347 -0.457299 -0.448358 -0.441831 -0.433440 -0.427687 -0.416745 -0.407664 -0.404755 -0.395531 -0.375562 -0.367663 -0.360189 -0.354798 -0.346603 -0.334646 -0.302469 -0.301755 -0.278099 -0.276455 -0.272216 -0.263705 -0.257830 -0.239166 -0.238606 -0.229920 -0.214293 -0.118520 -0.075493 -0.055834 -0.049810 -0.020082 -0.010267 0.019124 0.048549 0.065195 0.073713 0.089800 0.095075 0.103306 0.120839 0.124017 0.132049 0.143082 0.144510 0.150339 0.169890 0.174097 0.183923 0.193906 0.208955 0.217623 0.223245 0.225907 0.243756 0.255480 0.260400 0.268826 0.283807 0.286805 0.294379 0.300132 0.315859 0.327741 0.335389 0.336842 0.341410 0.347650 0.355052 0.363443 0.368592 0.377321 0.381194 0.391213 0.392912 0.402425 0.405211 0.413970 0.430697 0.438851 0.442747 0.451198 0.457798 0.465172 0.477675 0.482793 0.492264 0.510991 0.514218 0.557059 0.565148 0.573072 0.578418 0.589361 0.602019 0.608997 0.622230 0.628228 0.632645 0.650485 0.668276 0.674881 0.690997 0.711107 0.715838 0.730924 0.765005 0.772043 0.794802 0.822477 0.833511 0.849641 0.861918 0.878567 0.894945 0.907751 0.932684 0.938954 0.953128 0.972542 0.988704 0.996895 1.014208 1.035284 1.043845 1.081409 1.100964 1.105957 1.133459 1.164517 1.176416 1.217143 1.247550 1.300301 1.329001 1.417963 1.456830 1.507452 1.578832 1.690149 1.714763 5.872599 5.904694 5.906570 8.806313 22.238005 22.289810 22.496991 22.510212 22.529475 22.538322 22.573272 22.622074 22.660133 22.688698 22.754809 31.457184 31.464342 31.489514 41.432584 41.517730 41.558087 217.708507 137.016885 29.116059 29.116974 29.117359 22.044668 22.047627 22.044791 15.957300 15.957899 15.954873 15.956378 15.956090 15.952437 15.953191 15.953435 15.954973 15.954477 15.955712 21.398098 20.478978 20.497595 20.497645 2.497032 1.912230 2.773657 2.541956 2.070659 1.818795 2.149855 2.011929 2.056069 1.703097 2.036143 1.807903 1.763524 1.633096 1.803341 1.594415 1.523912 1.761702 1.752079 1.329983 1.425821 1.635494 1.780088 1.925178 1.717549 1.495482 1.443017 1.604049 1.533492 1.544579 2.315340 1.661792 1.726265 1.487781 1.597250 2.167392 1.912102 2.206922 1.669447 2.323832 2.131760 1.686944 1.528055 1.852040 1.962993 2.204573 2.019239 1.967557 1.534079 1.762665 2.644087 2.153974 1.624180 2.140892 2.154018 1.627588 1.884774 1.857029 1.771109 1.931161 1.491527 1.310596 1.626529 1.693433 2.083971 1.607452 2.066134 1.525199 1.878527 1.290298 1.633927 1.542781 1.706212 1.566883 1.555430 1.296944 1.909748 1.368545 1.418520 1.559217 1.561701 1.652875 1.678737 2.123785 1.771351 1.623821 1.610478 1.880183 1.866474 1.846201 1.988957 1.813233 1.702162 1.938337 2.015351 2.147202 1.778375 2.192947 2.545499 2.123597 2.768314 2.225604 2.025112 2.038694 2.114834 2.238075 3.433452 2.516319 2.067535 2.671574 2.190914 2.101178 2.535937 2.706464 2.460500 2.506847 2.561677 2.321032 2.783411 2.458615 2.691641 2.961153 2.433383 2.539247 2.521090 2.756095 2.716275 2.905918 2.573197 2.865134 2.741640 2.637409 2.629531 2.794453 2.832207 2.857331 2.732608 2.931197 2.880364 2.977087 2.891710 2.879728 2.964149 3.107730 3.171157 3.022552 2.981906 3.033692 2.794571 2.761231 3.110981 2.693203 2.830701 3.483419 3.595436 3.300469 4.130583 4.779638 5.173819 5.198274 16.518543 16.517441 16.577394 34.861679 57.414476 57.410665 57.400249 57.405699 57.399916 57.405139 57.397881 57.394797 57.397599 57.390604 57.383423 80.082566 80.071848 80.058024 105.853595 105.841783 105.843701 561.923335 1.267928113777D+03 PT6491.200S Mon Sep 4 23:19:20 2017 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 Cl O O O N N N C C C C C C C C C C C H H H H H H H H 0.005302 -0.229119 -0.420121 -0.240978 -0.273634 0.003491 -0.593200 0.266947 0.486797 0.004038 -0.413545 -0.369599 -0.385071 0.163299 -0.136044 -0.226627 0.121562 -0.228967 0.293093 0.298093 0.315061 0.247291 0.260171 0.322186 0.340067 0.389506 0.00000 -14.05518 -14.02232 -10.07224 -10.02835 -9.99275 -9.97657 -9.97601 -9.95638 -9.95611 -9.93151 -9.92983 -9.92869 -9.92820 -9.18557 -7.01141 -6.99757 -6.99721 -1.04478 -0.99971 -0.96255 -0.95766 -0.83640 -0.82992 -0.80280 -0.77040 -0.75920 -0.70499 -0.68230 -0.65231 -0.60134 -0.59428 -0.57281 -0.55977 -0.52148 -0.51892 -0.49156 -0.47735 -0.45730 -0.44836 -0.44183 -0.43344 -0.42769 -0.41675 -0.40766 -0.40476 -0.39553 -0.37556 -0.36766 -0.36019 -0.35480 -0.34660 -0.33465 -0.30247 -0.30176 -0.27810 -0.27645 -0.27222 -0.26371 -0.25783 -0.23917 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97463 1.01031 1.08879 0.92910 1.79245 1.79450 1.80054 0.22807 0.22801 0.22791 0.79275 0.81764 0.89058 0.76424 0.80920 0.93855 1.13253 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0.85592 0.78404 0.02858 0.15194 0.16840 1.17450 0.81398 0.75011 0.64816 0.85347 0.85041 0.83183 -0.04454 -0.00431 0.19675 1.17440 0.81414 0.75734 0.52453 0.90957 0.90455 0.79390 -0.04972 0.15155 0.21363 1.17461 0.81387 0.80283 0.23919 0.91013 0.79783 0.73705 0.12400 0.06147 0.16838 1.17439 0.81410 0.75524 0.53393 0.95266 0.86969 0.79098 0.16208 0.01021 0.17593 0.50767 0.19700 0.50645 0.20455 0.51378 0.22808 0.51415 0.24880 0.51092 0.22903 0.46215 0.14982 0.48877 0.17998 0.47040 0.13734 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 Cl O O O N N N C C C C C C C C C C C H H H H H H H H -0.055119 -0.261052 -0.418532 -0.304908 -0.328616 -0.012594 -0.624278 0.188516 0.529590 0.061291 -0.360113 -0.351857 -0.336228 0.155637 -0.070352 -0.193903 0.170641 -0.239218 0.295334 0.288999 0.258142 0.237052 0.260052 0.388022 0.331243 0.392252 0.00000 -1.41870055e+00 3.49767553e-01 -5.61183816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6060 0.8890 -1.4264 3.9784 -97.4631 -106.4489 -112.7512 9.5782 -6.0115 -4.9592 8.0913 -0.8945 -7.1968 9.5782 -6.0115 -4.9592 -222.3311 58.1899 -54.5198 -68.9067 16.1838 -32.4906 -55.6025 14.9447 -17.7969 -19.4268 -5575.1599 -1289.2655 -408.8318 582.3957 18.4102 132.8910 -32.0182 106.1557 -53.3273 -1178.3580 -1099.6157 -281.9041 -40.7232 -13.4874 46.7995 0 -1272.8818758 4.794E-9 1.133E-4 6.0156837,-0.6650214,-5.3506623,7.1211492,-4.4694129,-3.6870106 C01 [X(C11H8Cl1N3O3)] -1.4187005 0.3497676 -0.5611838 @ -0.000079155 0.000070059 -0.000038594 0.000169049 0.000060656 0.000045472 0.000018406 0.000139913 0.000011361 -0.000287421 -0.000166711 0.000001873 0.000073131 0.000316431 0.000183950 -0.000115916 -0.000353090 0.000070498 0.000277046 0.000199395 -0.000078109 0.000098746 0.000065902 0.000074067 -0.000117037 -0.000008356 0.000024067 -0.000131286 -0.000013828 -0.000080732 0.000046645 0.000049771 -0.000105983 0.000028435 0.000002774 -0.000060614 0.000100229 0.000186067 -0.000048237 -0.000056367 -0.000055046 -0.000176928 0.000041927 -0.000163265 0.000056621 0.000077276 -0.000091933 0.000082892 0.000160316 -0.000290707 -0.000113467 -0.000081298 0.000098060 -0.000056032 -0.000006185 -0.000008358 -0.000016817 0.000005143 0.000005632 0.000016396 -0.000150335 -0.000057663 0.000049055 -0.000010354 0.000011623 -0.000023428 -0.000011901 0.000006462 0.000010304 -0.000100722 0.000047277 0.000104338 0.000051532 -0.000034754 0.000059354 0.000000096 -0.000016309 0.000008691 257.5889999999998 AuxInfo=1/0/N:16,18,13,12,11,15,9,10,8,14,17,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,18.1/rA:26ClO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s5;s8;s6s10;s9;s9;s2s7s8;s1s12;s13;s3s4s10;s15s16;s11;s12;s13;s16;s18;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000163715 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.5889999999998 0 1 AuxInfo=1/0/N:16,18,13,12,11,15,9,10,8,14,17,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,18.1/rA:26ClO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s5;s8;s6s10;s9;s9;s2s7s8;s1s12;s13;s3s4s10;s15s16;s11;s12;s13;s16;s18;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18718.inp" -scrdir="/scratch/" chk=000163715-Freq.chk nprocshared=8 mem=21GB #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 000163715 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000385 0.000115 0.020172 0.005908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.791738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.7906110312 204 476 204 68 68 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 26 26 26 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 0 257.5889999999998 AuxInfo=1/0/N:16,18,13,12,11,15,9,10,8,14,17,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,18.1/rA:26ClO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s5;s8;s6s10;s9;s9;s2s7s8;s1s12;s13;s3s4s10;s15s16;s11;s12;s13;s16;s18;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.261081 0.000000 9.391092 5.923835 0.000000 9.575747 4.659308 2.309054 0.000000 5.223273 2.907033 4.535261 4.451009 0.000000 5.418455 4.271071 4.123155 4.756004 1.407517 0.000000 8.287753 2.325647 4.614216 2.723823 3.723388 4.771433 0.000000 6.468204 2.427359 3.758244 3.169674 1.391204 2.328779 2.446856 0.000000 4.094313 2.936988 5.979193 5.743139 1.444782 2.420346 4.479447 2.582785 0.000000 7.330527 3.774751 2.365731 2.452294 2.241123 2.308166 3.119696 1.430726 3.669238 0.000000 6.716191 4.621986 2.784284 3.739772 2.182544 1.352470 4.460084 2.281519 3.530368 1.431347 0.000000 2.784118 3.947921 6.775862 6.833080 2.443764 2.875908 5.684871 3.707257 1.412759 4.603747 4.149733 0.000000 4.629354 2.892574 6.788422 6.183451 2.486500 3.591872 4.511526 3.209307 1.411583 4.455932 4.567720 2.461571 0.000000 6.916339 1.271491 4.741262 3.414518 2.534820 3.751741 1.372696 1.513710 3.150938 2.697062 3.773057 4.322112 3.313485 0.000000 1.823045 4.682869 8.156425 8.095800 3.724212 4.217448 6.673203 4.930626 2.415855 5.941213 5.520238 1.405314 2.806319 5.310499 0.000000 4.103919 3.861362 8.174593 7.572512 3.764127 4.737201 5.732366 4.584809 2.431598 5.838641 5.845242 2.830647 1.409086 4.551605 2.422755 0.000000 8.767189 4.635250 1.395538 1.266878 3.678973 3.695284 3.226880 2.624241 5.082093 1.460550 2.552245 6.049031 5.741949 3.411770 7.381363 7.144346 0.000000 2.792163 4.674755 8.798215 8.446078 4.266240 5.009464 6.722806 5.315173 2.822795 6.487266 6.263660 2.464254 2.456782 5.434784 1.407461 1.414583 7.881923 0.000000 7.333425 5.694689 2.607050 4.189318 3.221964 2.122619 5.382185 3.342124 4.493031 2.263574 1.087171 4.947438 5.560372 4.811350 6.300667 6.793444 2.928370 7.129546 0.000000 2.928915 4.489678 6.480874 6.839309 2.654658 2.647837 6.030907 3.895316 2.178621 4.519196 3.856099 1.091984 3.448361 4.708305 2.185784 3.922516 5.933141 3.456683 4.503003 0.000000 5.721694 2.715531 6.510326 5.646237 2.729570 3.905163 3.902344 3.018871 2.180861 4.255225 4.623411 3.450909 1.092360 2.925072 3.898668 2.175192 5.372314 3.445573 5.634334 4.349736 0.000000 4.963930 4.356427 8.900825 8.111270 4.652041 5.675737 6.116115 5.305573 3.424433 6.586977 6.709612 3.924932 2.170357 5.082555 3.415513 1.094295 7.807032 2.171932 7.669769 5.016778 2.502051 0.000000 2.923069 5.591739 9.890818 9.513175 5.359412 6.067650 7.696960 6.395372 3.916135 7.580078 7.340059 3.450594 3.451128 6.436632 2.177916 2.189569 8.970969 1.093386 8.183355 4.355809 4.353985 2.516183 0.000000 8.909908 3.257940 3.825124 1.742941 4.012146 4.813502 1.036719 2.631525 5.010889 2.797844 4.221293 6.215948 5.171606 2.114469 7.317245 6.476790 2.475923 7.458739 5.006716 6.449509 4.538365 6.896749 8.471853 0.000000 8.758247 2.527664 5.530606 3.495253 4.557502 5.696796 1.020597 3.371368 5.120028 4.127128 5.456324 6.291034 4.985877 2.043563 7.152517 6.064151 4.163434 7.082423 6.387690 6.704234 4.349296 6.327412 7.984559 1.788139 0.000000 10.359563 6.563258 0.994808 2.360197 5.444589 5.107218 4.980015 4.544207 6.883459 3.222819 3.773508 7.727211 7.620046 5.343804 9.101794 9.019993 1.958666 9.702901 3.562762 7.450008 7.258285 9.698056 10.795837 4.070688 5.810077 0.000000 C11H8ClN3O3 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 0 257.5889999999998 AuxInfo=1/0/N:16,18,13,12,11,15,9,10,8,14,17,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,18.1/rA:26ClO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s5;s5;s8;s6s10;s9;s9;s2s7s8;s1s12;s13;s3s4s10;s15s16;s11;s12;s13;s16;s18;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8228880 0.1933489 0.1667087 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7193 LenP2D= 23786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.74D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1272.51313564225 -1271.91070508018 0.602430562077 -1272.53874690791 -0.628041827733 -1272.82299010773 -0.284243199819 -1272.84183961193 -0.018849504202 -1272.87860285000 -0.036763238072 -1272.88118841762 -0.002585567614 -1272.88175539494 -0.000566977320 -1272.88181277401 -0.000057379072 -1272.88182423082 -0.000011456813 -1272.88191682855 -0.000092597727 -1272.88191595843 0.000000870118 -1272.88191707231 -0.000001113879 -1272.88191711724 -0.000000044929 -1272.88191716145 -0.000000044206 -1272.88191716625 -0.000000004805 -1272.88191716655 -0.000000000305 -1272.88191716655 0.000000000009 -1272.88191716657 -0.000000000021 -1272.88191717 19 1.267928137395e+03 -5.669579613020e+03 1.789978947427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078603. IVT= 146638 IEndB= 146638 NGot= 2818572288 MDV= 2599801146 LenX= 2599801146 LenY= 2599759089 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939934. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.14D-14 1.23D-09 XBig12= 6.27D+02 1.52D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 2.29D+02 2.35D+00. 78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 9.16D-01 1.53D-01. 78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 1.16D-03 2.94D-03. 73 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 4.34D-07 4.68D-05. 17 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 3.82D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 8.38D-15 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.281 -4.465 159.942 2.860 9.420 81.758 485.057 4.457 339.748 13.677 25.263 140.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228S Mon Sep 4 23:23:36 2017 -100.70656 -18.83557 -18.79510 -18.74543 -14.11651 -14.05518 -14.02232 -10.07224 -10.02835 -9.99275 -9.97657 -9.97601 -9.95638 -9.95611 -9.93151 -9.92982 -9.92868 -9.92819 -9.18557 -7.01141 -6.99757 -6.99721 -1.04478 -0.99971 -0.96255 -0.95766 -0.83640 -0.82992 -0.80280 -0.77040 -0.75919 -0.70498 -0.68230 -0.65231 -0.60134 -0.59428 -0.57281 -0.55977 -0.52148 -0.51892 -0.49156 -0.47735 -0.45730 -0.44836 -0.44183 -0.43344 -0.42769 -0.41675 -0.40766 -0.40476 -0.39553 -0.37556 -0.36766 -0.36019 -0.35480 -0.34660 -0.33464 -0.30247 -0.30176 -0.27810 -0.27645 -0.27222 -0.26371 -0.25783 -0.23917 -0.23861 -0.22992 -0.21430 -0.11852 -0.07549 -0.05583 -0.04981 -0.02008 -0.01027 0.01912 0.04854 0.06519 0.07371 0.08980 0.09507 0.10331 0.12084 0.12402 0.13206 0.14308 0.14450 0.15034 0.16989 0.17410 0.18393 0.19391 0.20897 0.21762 0.22328 0.22591 0.24376 0.25550 0.26043 0.26886 0.28384 0.28681 0.29438 0.30014 0.31585 0.32775 0.33538 0.33683 0.34139 0.34768 0.35504 0.36345 0.36863 0.37733 0.38117 0.39122 0.39290 0.40245 0.40522 0.41399 0.43071 0.43885 0.44274 0.45121 0.45779 0.46519 0.47770 0.48280 0.49228 0.51099 0.51420 0.55706 0.56518 0.57306 0.57844 0.58936 0.60204 0.60898 0.62224 0.62823 0.63264 0.65050 0.66826 0.67489 0.69101 0.71112 0.71584 0.73092 0.76499 0.77203 0.79481 0.82249 0.83351 0.84967 0.86197 0.87853 0.89494 0.90778 0.93272 0.93897 0.95313 0.97256 0.98872 0.99692 1.01422 1.03530 1.04387 1.08143 1.10097 1.10598 1.13347 1.16455 1.17642 1.21717 1.24756 1.30031 1.32903 1.41794 1.45682 1.50742 1.57883 1.69014 1.71476 5.87265 5.90465 5.90658 8.80633 22.23801 22.28981 22.49699 22.51022 22.52948 22.53832 22.57327 22.62208 22.66014 22.68870 22.75481 31.45718 31.46434 31.48951 41.43258 41.51772 41.55808 217.70851 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 Cl O O O N N N C C C C C C C C C C C H H H H H H H H -0.055102 -0.261034 -0.418516 -0.304902 -0.328605 -0.012602 -0.624232 0.188414 0.529570 0.061431 -0.360131 -0.351883 -0.336119 0.155634 -0.070412 -0.193948 0.170595 -0.239228 0.295345 0.288967 0.258107 0.237074 0.260063 0.388030 0.331236 0.392250 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 Cl O O O N N N C C C C C C C C C C C -0.055102 -0.261034 -0.026266 -0.304902 -0.328605 -0.012602 0.095034 0.188414 0.529570 0.061431 -0.064786 -0.062916 -0.078012 0.155634 -0.070412 0.043127 0.170595 0.020835 0.00000 1.41473744e+00 1.82582154e-01 6.44527041e-01 2.61280546e+02 -4.46526268e+00 1.59941623e+02 2.86043186e+00 9.41961980e+00 8.17575754e+01 -7.9476 -0.0024 -0.0022 -0.0015 3.8881 5.5703 25.3337 36.5026 51.4994 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 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 25.3059 36.4699 51.4951 89.1357 103.7845 137.3584 168.7263 204.4320 214.4278 225.2317 251.7549 291.3724 310.4307 365.1151 369.8070 399.8410 432.7548 449.8987 492.7885 548.2669 555.5054 589.6429 611.3230 632.3026 647.1725 650.1000 671.6926 675.6878 694.7334 724.1578 764.7918 773.6730 780.6048 834.3172 877.9326 881.0590 898.2666 949.5230 969.9701 985.6511 1003.6872 1037.3110 1071.9957 1098.7909 1120.4751 1126.3427 1176.1512 1178.7996 1203.9732 1281.0800 1287.5971 1323.5579 1370.5107 1374.9152 1386.3960 1422.1289 1436.5548 1470.1511 1502.3176 1585.9654 1594.0362 1605.4833 1619.7229 1658.0090 3152.7191 3175.5663 3186.1331 3191.0506 3239.6762 3246.8351 3531.9675 3598.7946 8.3388 10.0421 7.2125 7.0600 8.3729 7.6372 7.0463 6.3190 6.3269 7.3364 7.3500 8.1274 5.2643 6.7554 8.6014 7.4846 3.8629 4.6291 6.2532 2.0940 4.5583 1.5694 2.8349 4.5004 4.3846 2.9349 3.2816 2.5732 4.6172 6.1609 6.8777 7.6037 1.4381 1.1032 1.4739 1.3930 1.3857 6.7672 1.3451 6.1375 6.5392 4.8975 1.9476 1.6605 2.6121 1.8644 1.4321 1.0927 4.1214 1.9456 1.6308 4.3557 5.4226 5.3565 10.0316 4.1252 3.9224 2.9238 7.1477 6.5490 4.2259 6.8151 5.9203 1.4866 1.0878 1.0935 1.0982 1.0944 1.0693 1.0987 1.0643 1.0873 0.0031 0.0079 0.0113 0.0330 0.0531 0.0849 0.1182 0.1556 0.1714 0.2193 0.2745 0.4065 0.2989 0.5306 0.6931 0.7050 0.4262 0.5520 0.8947 0.3709 0.8288 0.3215 0.6242 1.0601 1.0820 0.7308 0.8723 0.6922 1.3130 1.9035 2.3702 2.6816 0.5163 0.4525 0.6693 0.6371 0.6588 3.5948 0.7456 3.5131 3.8813 3.1048 1.3186 1.1812 1.9322 1.3935 1.1672 0.8946 3.5199 1.8813 1.5930 4.4956 6.0010 5.9659 11.3604 4.9155 4.7692 3.7232 9.5048 9.7053 6.3266 10.3499 9.1511 2.4078 6.3704 6.4967 6.5686 6.5656 6.6126 6.8242 7.8225 8.2968 0.1000 2.0683 0.6655 0.7426 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