Gaussian 09 GINC-KIMIK2032 CBGUSER 000292079 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.0572999999998 0 1 AuxInfo=1/0/N:14,10,13,18,16,8,17,12,7,19,9,15,11,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:27ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s6s8;s7;s5;s5s7;s9;s10s13;s1s11;s11;s15;s16;s2s17s18;s8;s10;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13481.inp" -scrdir="/scratch/" chk=000292079.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292079 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 15 19 6 6 11 12 9 8 10 12 9 20 13 14 21 15 16 22 14 23 24 17 18 25 19 26 19 27 1.7195 1.7206 1.2206 1.2186 1.4226 1.2952 1.4819 1.404 1.4068 1.482 1.4009 1.1012 1.4039 1.3982 1.0923 1.4102 1.4117 1.1043 1.3954 1.096 1.0911 1.3959 1.3932 1.0929 1.3959 1.0923 1.4 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 4 8 8 10 7 7 9 6 6 8 7 7 14 5 5 15 5 5 7 9 9 14 10 10 13 1 1 11 11 11 18 15 15 19 16 16 19 2 2 17 5 6 6 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 19 19 19 12 4 9 9 10 12 12 9 20 20 8 13 13 14 21 21 15 16 16 7 22 22 14 23 23 13 24 24 11 17 17 18 25 25 19 26 26 19 27 27 17 18 18 122.9669 124.9624 117.3201 117.7174 119.6546 121.4893 118.8559 119.0548 120.6329 120.3122 119.3789 119.1061 121.515 120.5317 120.0656 119.4025 123.7723 117.1902 118.7806 119.0744 126.1888 114.7322 118.9497 119.8579 121.1924 120.2937 119.922 119.7843 119.7344 118.6993 121.561 120.3301 119.2396 120.4288 118.0585 120.8459 121.0955 119.28 120.4091 120.3095 118.9294 119.0878 121.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 3 3 4 4 10 10 12 12 8 8 12 12 8 8 10 10 7 7 20 20 6 6 8 8 7 7 21 21 5 5 16 16 5 5 15 15 9 9 23 23 1 1 11 11 11 11 25 25 15 15 26 26 16 16 27 27 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 12 12 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 16 7 22 8 13 8 13 9 20 9 20 14 21 14 21 5 22 5 22 6 13 6 13 14 23 14 23 13 24 13 24 1 17 1 17 18 25 18 25 10 24 10 24 19 26 19 26 19 27 19 27 2 18 2 18 2 17 2 17 -52.6876 133.2188 178.6469 -2.1831 -178.7633 1.2382 1.3588 -178.6397 -0.2075 179.7211 179.9586 -0.1128 0.0534 -179.8198 179.8917 0.0185 1.7585 -177.5039 -178.0767 2.6609 -179.7474 0.2511 0.3238 -179.6777 179.864 -0.1589 -0.1345 179.8427 0.0647 -179.8966 179.9388 -0.0225 5.3568 -173.7909 179.3623 0.2145 174.9385 -4.6204 0.5393 -179.0196 -0.0252 179.9361 179.9979 -0.0408 -179.9582 0.0898 -0.8018 179.2462 -0.676 179.7629 178.8776 -0.6835 -179.4292 0.6652 0.5227 -179.3829 -179.8403 0.0651 -0.2788 179.6267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 7806 LenP2D= 24919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.56D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00770 0.00994 0.01631 0.01714 0.01880 0.01983 0.02022 0.02048 0.02059 0.02060 0.02060 0.02094 0.02111 0.02117 0.02127 0.02132 0.02141 0.02142 0.02177 0.02325 0.03341 0.04657 0.09806 0.15154 0.15727 0.15940 0.16000 0.16001 0.16005 0.16017 0.16023 0.17391 0.21453 0.21934 0.22053 0.22758 0.23313 0.23641 0.24593 0.24943 0.24993 0.25000 0.25009 0.25172 0.26274 0.29539 0.30182 0.32159 0.33219 0.33510 0.33589 0.34161 0.34476 0.34572 0.34612 0.34681 0.34739 0.35800 0.40915 0.41239 0.41726 0.41787 0.43551 0.44744 0.45108 0.45183 0.45865 0.46140 0.46250 0.48345 0.51554 0.69652 0.77345 0.95566 RFO step: Lambda=-3.22283577D-07. 1 2 3 0.00247176 0.00000253 0.00000000 0.00000138 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.45576 3.43528 2.43956 2.43573 2.66865 2.47144 2.81473 2.68233 2.68614 2.78917 2.65353 2.06589 2.67426 2.66894 2.07242 2.69804 2.69520 2.09029 2.66325 2.06548 2.06793 2.66076 2.65734 2.06719 2.65987 2.06467 2.66380 2.06559 2.16547 2.16767 2.05507 2.06045 2.08422 2.11169 2.08728 2.07131 2.09587 2.11601 2.07435 2.06874 2.14009 2.10763 2.08320 2.09235 2.21102 2.03269 2.03676 2.11358 2.14723 2.02208 2.06487 2.08581 2.13250 2.09825 2.09524 2.08970 2.11527 2.03258 2.13392 2.13351 2.04533 2.10434 2.06811 2.10276 2.11231 2.06965 2.10714 2.10626 2.07323 2.08643 2.12340 -0.79397 2.42973 3.09700 -0.07173 -3.13879 0.00314 0.00353 -3.13772 -0.00252 3.13856 -3.14124 -0.00016 0.00130 -3.13836 3.14006 0.00040 -0.02318 -3.13949 3.12129 0.00498 -3.13892 0.00231 0.00319 -3.13876 3.14045 -0.00188 -0.00078 3.14007 0.00025 -3.14100 3.13990 -0.00135 0.01184 -3.07064 3.07116 -0.01133 3.10995 -0.03432 0.04206 -3.10222 -0.00052 3.14073 -3.14135 -0.00010 -3.10901 0.03579 -0.02388 3.12092 -0.03622 3.12315 3.10815 -0.01567 -3.12777 0.03070 0.01060 -3.11412 -3.12609 -0.00150 -0.00226 3.12233 -0.00005 -0.00006 0.00009 0.00010 -0.00008 -0.00008 0.00024 0.00003 -0.00001 -0.00002 -0.00006 -0.00001 -0.00007 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00007 0.00000 -0.00006 0.00002 0.00005 0.00000 0.00010 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00007 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00011 0.00020 0.00020 -0.00018 -0.00008 0.00044 0.00000 0.00012 -0.00006 -0.00007 0.00000 -0.00003 0.00012 0.00004 -0.00005 0.00009 0.00003 0.00008 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00006 0.00012 0.00021 0.00007 0.00032 0.00007 -0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00005 0.00010 -0.00008 -0.00008 0.00016 -0.00004 0.00000 0.00004 0.00026 -0.00024 0.00001 0.00001 -0.00003 0.00001 -0.00010 0.00010 0.00000 0.00001 0.00005 -0.00006 0.00016 0.00009 -0.00025 0.00015 -0.00021 0.00006 0.00042 -0.00027 -0.00015 -0.00001 -0.00001 0.00001 0.00011 0.00022 -0.00033 0.00191 0.00150 0.00017 -0.00012 0.00001 0.00004 0.00022 0.00025 0.00003 0.00004 0.00005 0.00006 -0.00005 -0.00003 -0.00007 -0.00005 0.00004 0.00032 0.00006 0.00034 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00040 -0.00041 0.00000 -0.00001 0.00055 0.00054 0.00017 0.00016 -0.00001 0.00001 -0.00001 0.00001 -0.00013 -0.00003 -0.00012 -0.00002 -0.00019 -0.00012 -0.00018 -0.00012 -0.00007 0.00009 -0.00018 -0.00001 0.00023 0.00006 0.00016 0.00000 -0.00037 -0.00042 -0.00008 -0.00008 -0.00011 -0.00005 0.00048 0.00008 -0.00009 0.00006 -0.00010 -0.00002 -0.00014 -0.00015 -0.00005 0.00002 0.00007 0.00001 0.00005 -0.00007 -0.00001 -0.00005 -0.00015 0.00000 -0.00017 -0.00001 -0.00001 -0.00005 0.00050 -0.00020 0.00013 0.00007 0.00000 0.00006 -0.00006 -0.00012 0.00001 0.00011 -0.00009 -0.00007 0.00016 0.00004 -0.00003 -0.00001 0.00021 -0.00017 -0.00008 -0.00002 0.00010 -0.00007 -0.00010 0.00009 0.00001 0.00002 -0.00005 0.00003 0.00006 -0.00003 -0.00006 0.00006 -0.00015 0.00008 0.00011 -0.00007 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00048 0.00103 0.00001 0.00022 0.00030 0.00026 0.00027 0.00024 0.00009 0.00003 0.00005 -0.00001 -0.00011 -0.00009 -0.00007 -0.00005 0.00064 0.00044 0.00060 0.00040 -0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00001 -0.00008 -0.00005 0.00002 0.00005 0.00001 0.00003 -0.00011 0.00036 -0.00067 -0.00019 -0.00023 -0.00026 0.00025 0.00022 0.00007 0.00005 0.00003 0.00001 0.00047 0.00041 0.00002 -0.00004 -0.00013 -0.00014 -0.00010 -0.00011 0.00019 0.00011 0.00025 0.00017 -0.00014 -0.00006 -0.00013 -0.00005 -0.00017 -0.00031 0.00012 0.00012 -0.00029 -0.00013 0.00092 0.00007 0.00004 0.00000 -0.00016 -0.00003 -0.00017 -0.00003 -0.00001 -0.00003 0.00016 0.00004 0.00013 -0.00005 0.00001 -0.00004 -0.00019 0.00000 -0.00011 0.00011 0.00021 0.00003 0.00081 -0.00013 0.00008 0.00006 0.00001 0.00003 -0.00004 -0.00017 -0.00004 0.00021 -0.00017 -0.00015 0.00032 0.00000 -0.00004 0.00003 0.00047 -0.00041 -0.00007 -0.00001 0.00007 -0.00006 -0.00020 0.00019 0.00001 0.00003 0.00000 -0.00004 0.00022 0.00006 -0.00030 0.00021 -0.00035 0.00015 0.00053 -0.00034 -0.00020 -0.00002 0.00000 0.00001 0.00010 0.00027 -0.00037 0.00239 0.00253 0.00019 0.00010 0.00031 0.00030 0.00049 0.00048 0.00012 0.00007 0.00010 0.00005 -0.00015 -0.00012 -0.00013 -0.00009 0.00068 0.00076 0.00066 0.00074 -0.00001 -0.00001 0.00004 0.00004 -0.00008 -0.00004 -0.00009 -0.00005 0.00006 0.00006 0.00002 0.00003 -0.00051 -0.00004 -0.00067 -0.00020 0.00031 0.00028 0.00041 0.00038 0.00006 0.00006 0.00002 0.00002 0.00034 0.00038 -0.00010 -0.00006 -0.00032 -0.00026 -0.00028 -0.00023 0.00012 0.00020 0.00008 0.00016 0.00009 0.00000 0.00003 -0.00006 3.45559 3.43496 2.43968 2.43586 2.66836 2.47131 2.81565 2.68240 2.68618 2.78917 2.65337 2.06586 2.67409 2.66890 2.07241 2.69801 2.69536 2.09032 2.66338 2.06544 2.06793 2.66072 2.65715 2.06719 2.65976 2.06478 2.66401 2.06562 2.16628 2.16753 2.05515 2.06050 2.08422 2.11172 2.08724 2.07114 2.09582 2.11622 2.07418 2.06859 2.14041 2.10763 2.08317 2.09239 2.21150 2.03228 2.03669 2.11358 2.14730 2.02201 2.06468 2.08600 2.13251 2.09828 2.09524 2.08966 2.11549 2.03264 2.13362 2.13372 2.04498 2.10448 2.06865 2.10242 2.11211 2.06963 2.10714 2.10627 2.07333 2.08670 2.12303 -0.79158 2.43227 3.09719 -0.07163 -3.13848 0.00345 0.00402 -3.13723 -0.00239 3.13863 -3.14114 -0.00011 0.00115 -3.13848 3.13993 0.00031 -0.02250 -3.13872 3.12195 0.00572 -3.13894 0.00231 0.00323 -3.13871 3.14037 -0.00193 -0.00087 3.14002 0.00031 -3.14094 3.13992 -0.00132 0.01134 -3.07069 3.07049 -0.01153 3.11027 -0.03404 0.04247 -3.10184 -0.00046 3.14078 -3.14133 -0.00008 -3.10867 0.03617 -0.02398 3.12086 -0.03654 3.12289 3.10786 -0.01590 -3.12766 0.03090 0.01067 -3.11396 -3.12600 -0.00150 -0.00223 3.12227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000036 0.009861 0.002473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.824208e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 15 19 6 6 11 12 9 8 10 12 9 20 13 14 21 15 16 22 14 23 24 17 18 25 19 26 19 27 1.8287 1.8179 1.291 1.2889 1.4122 1.3078 1.4895 1.4194 1.4214 1.476 1.4042 1.0932 1.4152 1.4123 1.0967 1.4277 1.4262 1.1061 1.4093 1.093 1.0943 1.408 1.4062 1.0939 1.4075 1.0926 1.4096 1.0931 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 11 3 3 4 8 8 10 7 7 9 6 6 8 7 7 14 5 5 15 5 5 7 9 9 14 10 10 13 1 1 11 11 11 18 15 15 19 16 16 19 2 2 17 5 6 6 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 19 19 19 12 4 9 9 10 12 12 9 20 20 8 13 13 14 21 21 15 16 16 7 22 22 14 23 23 13 24 24 11 17 17 18 25 25 19 26 26 19 27 27 17 18 18 124.0723 124.1983 117.7467 118.055 119.4167 120.9909 119.5922 118.6772 120.0842 121.2386 118.8516 118.5302 122.6182 120.7581 119.3587 119.8831 126.6824 116.4647 116.6977 121.0994 123.0274 115.8564 118.3086 119.5079 122.1835 120.221 120.0482 119.7308 121.1959 116.4583 122.2649 122.2413 117.1888 120.5697 118.4942 120.4791 121.0265 118.5822 120.7302 120.6797 118.7873 119.5437 121.662 -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 = 0.0001|-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 = 0.0001|-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 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 12 12 11 11 3 3 4 4 10 10 12 12 8 8 12 12 8 8 10 10 7 7 20 20 6 6 8 8 7 7 21 21 5 5 16 16 5 5 15 15 9 9 23 23 1 1 11 11 11 11 25 25 15 15 26 26 16 16 27 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 12 12 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 16 7 22 8 13 8 13 9 20 9 20 14 21 14 21 5 22 5 22 6 13 6 13 14 23 14 23 13 24 13 24 1 17 1 17 18 25 18 25 10 24 10 24 19 26 19 26 19 27 19 27 2 18 2 18 2 17 2 -45.4912 139.2135 177.4451 -4.1099 -179.8394 0.1801 0.2023 -179.7781 -0.1443 179.8261 -179.9799 -0.0094 0.0744 -179.8149 179.9123 0.023 -1.3281 -179.8793 178.8367 0.2855 -179.8471 0.1325 0.1828 -179.8376 179.9347 -0.1078 -0.045 179.9126 0.014 -179.966 179.9027 -0.0773 0.6785 -175.935 175.9642 -0.6493 178.1873 -1.9665 2.4096 -177.7442 -0.0296 179.9505 -179.986 -0.0059 -178.1329 2.0508 -1.3684 178.8153 -2.0752 178.9431 178.0836 -0.898 -179.2082 1.7589 0.6071 -178.4258 -179.1116 -0.0859 -0.1294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.0572999999998 AuxInfo=1/0/N:14,10,13,18,16,8,17,12,7,19,9,15,11,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:27ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s6s8;s7;s5;s5s7;s9;s10s13;s1s11;s11;s15;s16;s2s17s18;s8;s10;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366557 0.000000 8.529154 12.114927 0.000000 7.465202 10.383449 2.163239 0.000000 3.072129 5.928852 6.350907 4.979519 0.000000 7.483068 10.902831 1.220582 1.218631 5.182572 0.000000 4.231275 8.220047 4.728697 4.142067 2.395713 3.773262 0.000000 5.151188 8.748088 3.572433 2.739726 2.845714 2.489019 1.403961 0.000000 6.364150 10.147304 2.312146 2.315344 4.244516 1.481864 2.417417 1.400884 0.000000 4.839258 9.231932 4.939847 4.950968 3.656980 4.262192 1.406801 2.429944 2.780343 0.000000 2.711206 4.511478 7.736336 6.236193 1.422638 6.550274 3.738285 4.264423 5.664529 4.875619 0.000000 3.056881 6.791156 6.066337 5.114647 1.295216 5.007123 1.481996 2.518143 3.789763 2.487520 2.388896 0.000000 6.793786 10.989648 2.728801 3.574331 5.075806 2.488159 2.816750 2.447375 1.403938 2.422889 6.481228 4.298258 0.000000 6.120361 10.566004 4.122800 4.725318 4.829171 3.764340 2.435664 2.811777 2.411382 1.398173 6.139481 3.779354 1.395413 0.000000 1.719483 3.977146 8.706596 7.315108 2.498613 7.553694 4.489771 5.212629 6.577563 5.421127 1.410207 3.080051 7.254548 6.746634 0.000000 4.014301 3.988241 8.308911 6.607856 2.419158 7.099831 4.729893 5.026766 6.400682 5.937973 1.411731 3.509048 7.346768 7.137855 2.428717 0.000000 2.685250 2.689397 10.020916 8.518738 3.768925 8.847866 5.868904 6.552585 7.931419 6.789483 2.449090 4.437875 8.642976 8.129530 1.395939 2.820946 0.000000 4.513914 2.694940 9.671957 7.913464 3.704880 8.457650 6.046396 6.398051 7.778758 7.201659 2.433210 4.735723 8.714341 8.450606 2.794460 1.393224 2.445175 0.000000 3.973989 1.720620 10.431719 8.759621 4.208923 9.224946 6.505789 7.033904 8.434027 7.548763 2.790872 5.089527 9.269729 8.867458 2.393831 2.410189 1.395927 1.400007 0.000000 5.163904 8.201794 3.914563 2.438980 2.551278 2.705207 2.181616 1.101248 2.175426 3.433797 3.866280 2.757380 3.442542 3.912966 4.940427 4.429845 6.190090 5.782639 6.520335 0.000000 4.582700 9.090953 6.008270 6.023636 3.980206 5.354448 2.170689 3.421173 3.872614 1.092296 4.981868 2.692450 3.407506 2.155818 5.315545 6.111469 6.620628 7.267955 7.468850 4.339513 0.000000 2.764858 6.730617 6.915209 6.146168 2.141510 5.929245 2.187501 3.465088 4.604567 2.633434 2.738398 1.104289 4.846314 4.029938 3.043136 3.912964 4.319117 4.960635 5.106774 3.839813 2.366627 0.000000 7.839639 12.070249 2.415660 3.901254 6.148178 2.692514 3.912663 3.434046 2.168988 3.423516 7.560143 5.394277 1.096042 2.175480 8.338575 8.395177 9.727615 9.770491 10.349902 4.337247 4.320793 5.923934 0.000000 6.774671 11.377305 4.789373 5.689132 5.784357 4.642303 3.422704 3.902905 3.403154 2.160434 7.034248 4.647208 2.156482 1.091140 7.539100 8.070596 8.902995 9.351337 9.702503 5.004101 2.478717 4.701557 2.505094 0.000000 4.877331 4.857579 7.807354 6.046511 2.615817 6.611093 4.679409 4.752812 6.050326 5.938821 2.166765 3.699608 7.077366 7.018770 3.417993 1.092949 3.913757 2.162876 3.406638 4.067069 6.251024 4.275245 8.077412 7.990373 0.000000 2.839598 2.850094 10.810667 9.382473 4.661975 9.662942 6.591415 7.354253 8.701580 7.392554 3.440200 5.184029 9.331109 8.735871 2.169175 3.913186 1.092285 3.435819 2.171788 7.059806 7.121482 4.928418 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72797 -100.71921 -18.80311 -18.80280 -14.22746 -14.02862 -9.98227 -9.97805 -9.97691 -9.97467 -9.96789 -9.94900 -9.94514 -9.94393 -9.94194 -9.94062 -9.93784 -9.93145 -9.93102 -9.20941 -9.20041 -7.03471 -7.02575 -7.02124 -7.02063 -7.01231 -7.01166 -1.17914 -1.00893 -0.89551 -0.85175 -0.83428 -0.82896 -0.77760 -0.75790 -0.72821 -0.70165 -0.68325 -0.65610 -0.61769 -0.58396 -0.57663 -0.54984 -0.53093 -0.50887 -0.50703 -0.49863 -0.47100 -0.46829 -0.45957 -0.45162 -0.43276 -0.42311 -0.42157 -0.41361 -0.41237 -0.39133 -0.37908 -0.36892 -0.36163 -0.35625 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22404 0.97449 1.00945 1.08903 0.92369 1.80013 1.79956 1.78936 0.22689 0.22753 0.22794 0.89700 0.88341 0.75851 0.86253 0.89427 0.65255 0.74381 1.22405 0.97434 1.00995 1.08833 0.92434 1.78331 1.80214 1.80353 0.22822 0.22747 0.22689 0.68380 0.91470 0.93758 0.52069 0.95052 0.95066 1.13260 0.85893 0.98233 0.90712 0.92565 1.33866 1.08488 0.16605 0.42256 0.36302 1.13260 0.85892 0.98319 0.90594 1.24890 1.06069 1.03910 0.35285 0.25711 0.33419 1.15967 0.83036 0.87683 0.76535 0.97170 1.08143 0.89084 0.01603 0.21481 0.25728 1.15949 0.83052 0.90112 0.56123 0.98405 1.01380 0.98644 0.08318 0.17380 0.27388 1.17435 0.81391 0.75935 0.41535 0.91383 0.90977 0.79413 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0.17926 0.51587 0.24076 0.51384 0.23676 0.50586 0.20605 0.51557 0.24014 0.51138 0.22382 0.50812 0.21362 0.51210 0.22655 1.2903 4.7787 -0.6260 4.9893 -137.1329 -121.3288 -119.6657 -16.7055 7.7635 -1.6394 -11.0904 4.7136 6.3768 -16.7055 7.7635 -1.6394 -161.2727 3.5994 25.9724 -61.4317 68.4633 -29.6514 -45.6648 -17.0125 -11.9771 -15.0163 -11354.9769 -1013.9991 -819.8841 -251.9056 238.2663 17.1386 256.7074 151.3607 247.1119 -1992.0303 -1833.2698 -317.7739 80.7807 112.1715 15.9267 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 0 287.0572999999998 AuxInfo=1/0/N:14,10,13,18,16,8,17,12,7,19,9,15,11,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:27ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s6s8;s7;s5;s5s7;s9;s10s13;s1s11;s11;s15;s16;s2s17s18;s8;s10;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.524362 0.000000 8.776685 12.373814 0.000000 7.652984 10.548961 2.280002 0.000000 3.247434 6.066850 6.464606 5.019844 0.000000 7.662140 11.089916 1.290958 1.288934 5.224496 0.000000 4.372635 8.383014 4.810731 4.193626 2.425487 3.790112 0.000000 5.322274 8.926036 3.645634 2.774825 2.884113 2.491752 1.419429 0.000000 6.531103 10.329532 2.382351 2.384498 4.285672 1.489492 2.428876 1.404187 0.000000 4.965402 9.401981 5.010478 5.021074 3.700236 4.280904 1.421446 2.453009 2.791426 0.000000 2.843829 4.659842 7.840954 6.262614 1.412191 6.583419 3.755906 4.291778 5.694848 4.907056 0.000000 3.197785 6.952238 6.140049 5.137362 1.307828 5.011786 1.475966 2.520064 3.791710 2.504211 2.402938 0.000000 6.964060 11.187559 2.768263 3.653760 5.137213 2.496954 2.848660 2.473198 1.415157 2.446356 6.530773 4.324397 0.000000 6.264802 10.753050 4.176836 4.808574 4.886748 3.782979 2.463456 2.840995 2.424969 1.412341 6.184808 3.806238 1.409331 0.000000 1.828707 4.091741 8.864922 7.395275 2.538043 7.638390 4.539524 5.284429 6.653697 5.477989 1.427743 3.119656 7.345890 6.824115 0.000000 4.140251 4.099296 8.414387 6.621782 2.413217 7.135824 4.773029 5.065588 6.442940 5.999819 1.426241 3.553781 7.413624 7.209013 2.429479 0.000000 2.760633 2.783914 10.189410 8.602881 3.811645 8.942151 5.928758 6.632967 8.017054 6.857156 2.483397 4.490577 8.744186 8.217330 1.408012 2.821447 0.000000 4.646077 2.796207 9.799149 7.947763 3.727050 8.516109 6.106672 6.458301 7.841439 7.277541 2.480215 4.799156 8.798956 8.536723 2.819683 1.406202 2.459910 0.000000 4.078698 1.817869 10.591174 8.829877 4.249462 9.312625 6.573000 7.113668 8.517697 7.626273 2.841991 5.155025 9.370726 8.960735 2.419632 2.420971 1.407542 1.409624 0.000000 5.334229 8.378489 3.995515 2.458950 2.579003 2.715193 2.183029 1.093223 2.181532 3.446126 3.888261 2.746037 3.463712 3.934211 5.008666 4.457737 6.267922 5.836195 6.597574 0.000000 4.670156 9.241488 6.083607 6.094103 4.011606 5.377578 2.179852 3.444095 3.888097 1.096676 5.002682 2.707878 3.438293 2.177339 5.350487 6.168995 6.667546 7.336812 7.531025 4.349732 0.000000 2.804525 6.843075 7.006225 6.185264 2.123884 5.951042 2.196822 3.482215 4.625254 2.671180 2.713755 1.106132 4.896221 4.081266 3.011096 3.941025 4.309439 4.999582 5.127203 3.835435 2.404284 0.000000 8.008075 12.263040 2.417360 3.968983 6.203038 2.688782 3.941168 3.449657 2.172796 3.450486 7.603664 5.417058 1.093007 2.195865 8.427824 8.452669 9.826683 9.845937 10.445396 4.348262 4.359814 5.975098 0.000000 6.907180 11.563367 4.836031 5.778651 5.844341 4.664970 3.453204 3.935286 3.421094 2.177148 7.082451 4.680141 2.171029 1.094299 7.616241 8.147106 8.990767 9.441450 9.796912 5.028504 2.506689 4.761874 2.534319 0.000000 4.997855 4.972395 7.864883 6.005827 2.572228 6.600962 4.699405 4.752690 6.055003 5.985005 2.157909 3.724314 7.113387 7.069206 3.412680 1.093911 3.914827 2.176860 3.421003 4.047399 6.302247 4.308253 8.101550 8.050051 0.000000 2.863099 2.920968 10.989822 9.477915 4.707782 9.766357 6.649953 7.438468 8.792673 7.457028 3.469784 5.232459 9.436378 8.823528 2.176421 3.913815 1.092576 3.451000 2.181791 7.142214 7.161678 4.907325 10.513736 9.527205 5.006961 0.000000 5.738731 2.934674 10.349987 8.412811 4.590964 9.074742 6.933671 7.167396 8.514143 8.135485 3.468947 5.700327 9.531675 9.349278 3.912736 2.177857 3.448840 1.093063 2.180409 6.469306 8.241481 5.956212 10.551445 10.273848 2.521145 4.352892 0.000000 0.7119208 0.1115079 0.1006634 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 7760 LenP2D= 24687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 203 204 204 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1678.59346260061 -1678.23010036103 0.363362239572 -1669.42127085651 8.808829504519 -1669.42126112002 0.000009736499 -1657.88176161814 11.539499501877 -1622.40712590223 35.474635715909 -1668.01829682342 -45.611170921195 -1667.57896098713 0.439335836291 -1677.05408085679 -9.475119869660 -1673.75665234878 3.297428508009 -1678.38948913522 -4.632836786432 -1678.62076650840 -0.231277373185 -1678.93348247684 -0.312715968437 -1678.90758388964 0.025898587197 -1678.92831128675 -0.020727397106 -1678.98982969147 -0.061518404721 -1678.99200998072 -0.002180289249 -1678.99232646859 -0.000316487869 -1678.99244265521 -0.000116186623 -1678.99247606537 -0.000033410160 -1678.99248369430 -0.000007628929 -1678.99248469985 -0.000001005549 -1678.99248505589 -0.000000356047 -1678.99248511325 -0.000000057355 -1678.99248512761 -0.000000014357 -1678.99248513078 -0.000000003171 -1678.99248513087 -0.000000000095 -1678.99248513094 -0.000000000066 -1678.99248513 28 1.674074850168e+03 -6.904533195846e+03 2.077129191618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07630685e-01 1.88009434e+00 -2.46298001e-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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016372622 0.017462198 -0.044119806 0.046455381 -0.006297063 0.000814655 -0.095597008 0.004848785 -0.004917595 0.053626058 -0.074763107 0.029835694 0.014332797 -0.004552268 0.006960196 0.033761724 0.056393345 -0.020050226 0.012851893 0.004623037 -0.001881106 -0.000809935 -0.016505797 0.005917041 0.010057844 0.009271720 -0.003418332 0.002212125 0.007316089 -0.002242237 -0.017075217 -0.002543583 0.005015026 -0.018257139 0.002560890 -0.001128791 -0.015620576 -0.003115077 0.000880957 -0.004418941 0.009007634 -0.003394798 0.012952686 -0.009135134 0.025119966 -0.003407206 -0.002626316 0.002986496 0.002034745 0.000452773 -0.003830744 0.002198570 -0.002429288 0.009012049 -0.024109103 0.003095091 0.000147459 -0.001233486 0.004864875 -0.001672661 0.002515160 0.001879072 -0.000608763 0.003853080 -0.000372098 0.001376014 0.001732335 -0.000962598 0.000386520 -0.001426835 0.001677152 -0.000609239 -0.001637983 -0.000106976 -0.001059669 0.000242446 0.000237672 -0.000371499 0.001139206 -0.000281026 0.000853395 0.095597008 0.019792152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1679.01659732178 -1679.01665062127 -0.000053299490 -1679.01664481825 0.000005803026 -1679.01665148379 -0.000006665538 -1679.01664001434 0.000011469447 -1679.01663350868 0.000006505657 -1679.01664024221 -0.000006733525 -1679.01664032935 -0.000000087140 -1679.01664043501 -0.000000105658 -1679.01664043639 -0.000000001381 -1679.01664043672 -0.000000000333 -1679.01664043677 -0.000000000050 -1679.01664043677 0.000000000002 -1679.01664044 13 1.672903966936e+03 -6.849450372616e+03 2.050337489298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726528 -100.719295 -18.808712 -18.808516 -14.219043 -14.033293 -9.994639 -9.988953 -9.988460 -9.979252 -9.978904 -9.956976 -9.952256 -9.951991 -9.948433 -9.948317 -9.947223 -9.940891 -9.939271 -9.205499 -9.198266 -7.031352 -7.024148 -7.017478 -7.017145 -7.010272 -7.009845 -1.118287 -0.963064 -0.892693 -0.837580 -0.828504 -0.805305 -0.771507 -0.756186 -0.730479 -0.703653 -0.688286 -0.657415 -0.623636 -0.584139 -0.581457 -0.554190 -0.534300 -0.507966 -0.499247 -0.476735 -0.469305 -0.465613 -0.459039 -0.447987 -0.432785 -0.424341 -0.421525 -0.417440 -0.411146 -0.388741 -0.376856 -0.367137 -0.363637 -0.354783 -0.347937 -0.336105 -0.325517 -0.300995 -0.292905 -0.283783 -0.277298 -0.272935 -0.267530 -0.264207 -0.251075 -0.249597 -0.245841 -0.214010 -0.146556 -0.123244 -0.071208 -0.066499 -0.056640 -0.051933 -0.022332 -0.012350 0.047067 0.067979 0.074011 0.086633 0.099600 0.102041 0.109271 0.119411 0.128240 0.133942 0.140888 0.143369 0.151884 0.171611 0.181014 0.187399 0.192533 0.214305 0.216231 0.220259 0.237381 0.244283 0.251464 0.265939 0.268825 0.278737 0.288970 0.298327 0.301516 0.307663 0.310974 0.319614 0.323594 0.329499 0.335347 0.340534 0.347145 0.349560 0.357271 0.361023 0.367232 0.373365 0.376308 0.380818 0.383636 0.395907 0.397600 0.402351 0.410162 0.416677 0.432604 0.448444 0.459583 0.461430 0.485534 0.493571 0.505792 0.519509 0.524758 0.531429 0.534541 0.551690 0.576696 0.581480 0.586695 0.590097 0.600209 0.611271 0.620591 0.641553 0.659696 0.664759 0.666228 0.678063 0.686035 0.699702 0.711463 0.719563 0.727034 0.752581 0.757255 0.796156 0.806944 0.821531 0.834805 0.872100 0.892737 0.913682 0.926615 0.935224 0.945747 0.953424 0.970108 0.992096 1.013681 1.021906 1.066430 1.071714 1.084834 1.129940 1.135419 1.171600 1.217283 1.247004 1.273417 1.316649 1.361950 1.391223 1.428202 1.494844 1.539559 1.737422 5.855972 5.865865 5.886188 5.891276 5.893853 5.924761 8.763357 8.845637 22.219833 22.287139 22.484321 22.497421 22.519141 22.543680 22.574596 22.609681 22.635519 22.647783 22.663113 22.737669 22.741386 31.333755 31.530396 41.440479 41.546064 217.659780 217.757898 137.016850 137.016886 29.116680 29.116820 22.046800 22.045110 15.956060 15.956556 15.954177 15.954451 15.955510 15.953991 15.954396 15.954612 15.952748 15.955541 15.953934 15.954798 15.954573 21.398198 21.398145 20.479131 20.478975 20.497657 20.497518 20.497648 20.497773 2.500498 2.820887 1.900933 1.802469 1.721219 2.613161 2.268251 1.899226 1.734121 1.927686 2.026922 1.954351 1.770178 1.546080 1.697882 1.806428 1.802782 1.616335 1.494358 1.708606 1.690597 1.461151 1.814082 2.124782 1.706270 1.439990 1.634698 1.297717 1.488034 1.184883 1.079250 1.910517 1.473996 1.477975 1.445729 1.507126 1.751300 1.635403 2.381600 2.405925 2.301612 1.435156 1.774762 2.338635 1.654418 1.597630 2.530098 1.780737 2.434733 1.600379 1.474457 1.631401 1.892283 2.581101 1.783394 2.742991 2.709413 1.827585 1.758133 1.528314 1.780860 1.502924 1.330517 1.375388 1.549032 1.566091 1.705511 1.732178 1.765759 1.349854 2.037944 1.732558 1.080121 1.983634 1.676065 1.787678 1.429076 1.466902 1.344573 1.262803 1.388360 1.340053 1.930115 1.390392 1.588047 1.805953 1.807362 1.634522 1.938593 1.766638 1.720140 1.655910 1.685985 2.132712 1.701066 1.767846 1.681505 1.605082 2.226088 1.858912 1.911384 1.888700 1.980588 2.096952 1.956293 2.203655 1.924038 2.296377 1.670737 1.866387 2.057467 2.212035 2.268850 2.825117 2.439809 2.062620 2.482224 2.439651 2.688003 2.728549 2.626497 2.360026 3.001985 2.199250 2.855850 2.758014 2.495652 2.608126 2.679663 2.855735 2.844241 2.434104 2.685779 2.431817 2.382423 2.792026 2.764292 2.554188 2.463976 2.547162 2.492845 2.749617 2.789352 2.799168 2.942460 3.103224 2.974746 2.875512 2.846348 2.939515 3.227696 2.866926 3.287252 3.098091 2.998866 2.735766 3.059589 3.171702 2.789668 2.745112 2.775761 2.791954 3.869371 3.018678 2.976004 4.010208 4.852204 5.360829 16.518706 16.516835 16.545783 16.568871 16.552822 16.516605 34.841441 34.899644 57.409816 57.409042 57.407777 57.411836 57.407880 57.406585 57.401827 57.394853 57.390822 57.396287 57.398596 57.382089 57.382643 80.066957 80.067155 105.851725 105.838504 561.886454 561.996692 1.672903966936D+03 PT2640.400S 2018-04-10T10:58:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H 0.015794 0.005664 -0.181799 -0.173493 -0.064298 0.032490 0.492009 -0.491223 0.347702 -0.389505 0.389189 -0.375836 -0.368181 -0.190056 -0.310231 -0.335838 -0.203630 -0.198942 -0.151900 0.322534 0.243365 0.249396 0.288087 0.244297 0.264799 0.278255 0.261349 0.00000 -14.03329 -9.99464 -9.98895 -9.98846 -9.97925 -9.97890 -9.95698 -9.95226 -9.95199 -9.94843 -9.94832 -9.94722 -9.94089 -9.93927 -9.20550 -9.19827 -7.03135 -7.02415 -7.01748 -7.01714 -7.01027 -7.00984 -1.11829 -0.96306 -0.89269 -0.83758 -0.82850 -0.80530 -0.77151 -0.75619 -0.73048 -0.70365 -0.68829 -0.65741 -0.62364 -0.58414 -0.58146 -0.55419 -0.53430 -0.50797 -0.49925 -0.47674 -0.46930 -0.46561 -0.45904 -0.44799 -0.43279 -0.42434 -0.42153 -0.41744 -0.41115 -0.38874 -0.37686 -0.36714 -0.36364 -0.35478 -0.34794 -0.33610 -0.32552 -0.30100 -0.29291 -0.28378 -0.27730 -0.27293 -0.26753 -0.26421 -0.25108 -0.24960 -0.24584 -0.21401 -0.14656 -0.12324 -0.07121 -0.06650 -0.05664 -0.05193 -0.02233 -0.01235 0.04707 0.06798 0.07401 0.08663 0.09960 0.10204 0.10927 0.11941 0.12824 0.13394 0.14089 0.14337 0.15188 0.17161 0.18101 0.18740 0.19253 0.21430 0.21623 0.22026 0.23738 0.24428 0.25146 0.26594 0.26882 0.27874 0.28897 0.29833 0.30152 0.30766 0.31097 0.31961 0.32359 0.32950 0.33535 0.34053 0.34715 0.34956 0.35727 0.36102 0.36723 0.37336 0.37631 0.38082 0.38364 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-0.02789 -0.08864 -0.02508 -0.01798 0.02500 0.00863 -0.00158 0.01681 0.07172 -0.00329 -0.03912 -0.00106 -0.00153 -0.04862 0.02610 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97482 1.00989 1.09027 0.92940 1.80053 1.79979 1.78705 0.22727 0.22789 0.22865 0.89700 0.88160 0.72231 0.90294 0.92327 0.66589 0.74384 1.22401 0.97467 1.01027 1.09016 0.92768 1.78180 1.80232 1.80331 0.22886 0.22772 0.22723 0.65755 0.91374 0.93076 0.55784 0.96770 0.96683 1.13277 0.85882 0.99179 0.93064 0.87414 1.33269 1.07798 0.18253 0.44139 0.37984 1.13277 0.85881 0.99271 0.92974 1.22909 1.02293 1.03209 0.37058 0.27256 0.35311 1.15965 0.83040 0.87517 0.75683 0.96718 1.07490 0.90445 0.01276 0.21771 0.25970 1.15967 0.83046 0.89532 0.64850 0.95747 0.98617 0.96284 0.08043 0.16661 0.29115 1.17437 0.81394 0.75860 0.42918 0.91039 0.90278 0.79276 -0.14723 -0.26874 0.15144 1.17437 0.81390 0.75477 0.60979 0.92005 0.94168 0.75199 0.12201 0.20258 0.19045 1.17440 0.81392 0.76810 0.36659 0.91697 0.81828 0.83618 -0.19073 -0.07329 0.18908 1.17442 0.81401 0.75743 0.57178 0.93109 0.91239 0.75482 0.09821 0.14222 0.22024 1.17436 0.81404 0.76459 0.33524 0.84684 0.83803 0.90343 -0.04088 0.12089 -0.10959 1.17446 0.81399 0.77251 0.55253 0.91976 0.90418 0.74247 0.04580 0.23979 0.20243 1.17440 0.81404 0.75852 0.56484 0.97011 0.88454 0.75253 0.16200 0.08386 0.19333 1.17440 0.81413 0.75580 0.53386 0.92069 0.91607 0.77388 -0.01940 0.10487 0.21837 1.17449 0.81389 0.74327 0.69881 0.91328 0.82872 0.78984 0.05901 0.23549 -0.00187 1.17440 0.81404 0.75668 0.55222 0.92553 0.78181 0.89997 0.04695 0.20397 0.17466 1.17435 0.81404 0.75239 0.51729 0.90274 0.80735 0.91609 0.02331 0.18186 0.10829 1.17438 0.81411 0.75426 0.51431 0.91251 0.80100 0.90641 0.00809 0.21358 0.10416 1.17449 0.81400 0.75022 0.65163 0.75836 0.84679 0.93073 -0.04424 0.20102 0.02661 0.50086 0.17304 0.51331 0.24366 0.51276 0.24103 0.50582 0.20256 0.51349 0.24217 0.51012 0.22418 0.50645 0.21147 0.51018 0.22564 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 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H -0.036413 -0.036304 -0.202583 -0.194390 -0.058742 0.021379 0.482508 -0.481589 0.380498 -0.376600 0.353046 -0.367917 -0.358175 -0.192661 -0.254921 -0.330241 -0.197729 -0.202801 -0.109620 0.326097 0.243030 0.246208 0.291619 0.244341 0.265703 0.282079 0.264176 0.00000 4.40301250e-01 1.91667095e+00 -2.35651087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1191 4.8717 -0.5990 5.0343 -139.9465 -121.7989 -120.9357 -18.3874 9.1700 -1.7750 -12.3861 5.7614 6.6247 -18.3874 9.1700 -1.7750 -177.8705 1.5901 26.7400 -63.6528 74.2993 -34.2940 -47.3369 -18.0612 -11.9954 -16.7939 -11847.4729 -1034.2654 -881.6957 -287.5551 269.3528 -0.9927 276.4296 169.5155 267.5803 -2060.2489 -1915.8505 -330.1376 89.3146 122.4548 7.4088 0 -1679.0166404 4.674E-9 6.881E-5 -9.2087772,4.2834869,4.9252903,-13.6705458,6.8176481,-1.3196751 C01 [X(C13H8Cl2N2O2)] 0.4403013 1.9166709 -0.2356511 @ 0.000022203 -0.000036182 0.000036645 -0.000056756 0.000006837 -0.000009830 -0.000093099 -0.000026653 0.000018144 0.000018599 -0.000087518 0.000045858 0.000072475 0.000110013 -0.000025946 -0.000048516 -0.000069218 0.000013955 0.000014484 0.000032782 -0.000018598 -0.000070859 -0.000103887 0.000049673 0.000203185 0.000342264 -0.000122224 -0.000024800 0.000006136 -0.000006271 -0.000080517 0.000002825 -0.000021885 -0.000020681 -0.000099867 0.000026752 -0.000074297 -0.000116648 0.000044323 0.000071304 0.000023007 -0.000011254 -0.000010137 0.000054746 -0.000083518 0.000105062 -0.000038840 0.000011324 -0.000063583 -0.000067944 0.000149229 -0.000112883 0.000008790 0.000027251 0.000125799 0.000016690 -0.000085637 0.000007561 0.000014935 -0.000003019 0.000003611 -0.000006408 0.000001268 0.000008259 0.000015676 0.000001055 0.000016226 0.000010513 -0.000004495 0.000001243 0.000001109 -0.000003644 -0.000019333 -0.000000506 -0.000012618 0.000007091 0.000004540 -0.000023624 -0.000001641 0.000002809 0.000007086 287.0572999999998 AuxInfo=1/0/N:14,10,13,18,16,8,17,12,7,19,9,15,11,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:27ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s6s8;s7;s5;s5s7;s9;s10s13;s1s11;s11;s15;s16;s2s17s18;s8;s10;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292079 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:14,10,13,18,16,8,17,12,7,19,9,15,11,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:27ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s6s8;s7;s5;s5s7;s9;s10s13;s1s11;s11;s15;s16;s2s17s18;s8;s10;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14110.inp" -scrdir="/scratch/" chk=000292079-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292079 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 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 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| 0.000338 0.000074 0.025956 0.005794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.558704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.1922031912 222 512 222 75 75 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 27 27 27 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 0 287.0572999999998 AuxInfo=1/0/N:14,10,13,18,16,8,17,12,7,19,9,15,11,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:27ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s6s8;s7;s5;s5s7;s9;s10s13;s1s11;s11;s15;s16;s2s17s18;s8;s10;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.524362 0.000000 8.776686 12.373815 0.000000 7.652984 10.548961 2.280002 0.000000 3.247434 6.066850 6.464606 5.019843 0.000000 7.662141 11.089916 1.290958 1.288934 5.224496 0.000000 4.372635 8.383014 4.810731 4.193626 2.425487 3.790112 0.000000 5.322274 8.926036 3.645635 2.774824 2.884112 2.491752 1.419430 0.000000 6.531103 10.329532 2.382352 2.384497 4.285671 1.489492 2.428876 1.404187 0.000000 4.965402 9.401982 5.010479 5.021074 3.700236 4.280904 1.421447 2.453009 2.791427 0.000000 2.843829 4.659842 7.840954 6.262614 1.412192 6.583420 3.755906 4.291778 5.694848 4.907057 0.000000 3.197786 6.952239 6.140049 5.137361 1.307828 5.011786 1.475965 2.520063 3.791709 2.504211 2.402939 0.000000 6.964060 11.187559 2.768264 3.653760 5.137212 2.496954 2.848660 2.473198 1.415157 2.446356 6.530773 4.324396 0.000000 6.264803 10.753050 4.176837 4.808574 4.886748 3.782979 2.463456 2.840995 2.424970 1.412341 6.184809 3.806238 1.409331 0.000000 1.828707 4.091742 8.864923 7.395274 2.538043 7.638390 4.539524 5.284428 6.653697 5.477989 1.427743 3.119656 7.345890 6.824115 0.000000 4.140252 4.099297 8.414387 6.621782 2.413217 7.135823 4.773029 5.065588 6.442939 5.999819 1.426240 3.553781 7.413624 7.209013 2.429480 0.000000 2.760633 2.783915 10.189411 8.602881 3.811646 8.942151 5.928758 6.632967 8.017054 6.857156 2.483397 4.490578 8.744186 8.217331 1.408013 2.821448 0.000000 4.646076 2.796207 9.799149 7.947762 3.727049 8.516109 6.106672 6.458301 7.841438 7.277541 2.480214 4.799156 8.798955 8.536723 2.819683 1.406202 2.459910 0.000000 4.078698 1.817870 10.591175 8.829877 4.249462 9.312625 6.573000 7.113668 8.517697 7.626274 2.841991 5.155025 9.370725 8.960735 2.419632 2.420972 1.407542 1.409624 0.000000 5.334229 8.378489 3.995516 2.458950 2.579002 2.715193 2.183030 1.093223 2.181532 3.446127 3.888261 2.746037 3.463712 3.934211 5.008665 4.457737 6.267922 5.836194 6.597574 0.000000 4.670157 9.241488 6.083608 6.094103 4.011607 5.377579 2.179852 3.444096 3.888097 1.096676 5.002682 2.707878 3.438293 2.177340 5.350487 6.168995 6.667546 7.336812 7.531026 4.349732 0.000000 2.804526 6.843075 7.006226 6.185264 2.123885 5.951042 2.196822 3.482215 4.625254 2.671180 2.713755 1.106133 4.896221 4.081267 3.011096 3.941025 4.309439 4.999581 5.127203 3.835435 2.404284 0.000000 8.008076 12.263041 2.417360 3.968983 6.203038 2.688782 3.941169 3.449657 2.172797 3.450487 7.603665 5.417058 1.093008 2.195866 8.427824 8.452669 9.826684 9.845937 10.445396 4.348263 4.359814 5.975099 0.000000 6.907180 11.563367 4.836031 5.778650 5.844341 4.664970 3.453204 3.935286 3.421094 2.177147 7.082452 4.680140 2.171029 1.094299 7.616241 8.147106 8.990768 9.441449 9.796912 5.028504 2.506689 4.761874 2.534319 0.000000 4.997856 4.972395 7.864884 6.005827 2.572228 6.600962 4.699405 4.752690 6.055002 5.985005 2.157909 3.724314 7.113387 7.069206 3.412680 1.093910 3.914828 2.176859 3.421003 4.047399 6.302247 4.308254 8.101550 8.050051 0.000000 2.863099 2.920968 10.989823 9.477915 4.707783 9.766358 6.649953 7.438468 8.792673 7.457028 3.469784 5.232459 9.436378 8.823528 2.176421 3.913816 1.092576 3.451000 2.181791 7.142214 7.161678 4.907325 10.513737 9.527205 5.006962 0.000000 5.738731 2.934674 10.349987 8.412811 4.590964 9.074741 6.933670 7.167396 8.514142 8.135486 3.468947 5.700327 9.531675 9.349278 3.912736 2.177857 3.448839 1.093063 2.180409 6.469305 8.241482 5.956212 10.551445 10.273848 2.521145 4.352892 0.000000 C13H8Cl2N2O2 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 0 287.0572999999998 AuxInfo=1/0/N:14,10,13,18,16,8,17,12,7,19,9,15,11,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:27ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s6s8;s7;s5;s5s7;s9;s10s13;s1s11;s11;s15;s16;s2s17s18;s8;s10;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7119207 0.1115079 0.1006634 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= 9591 NPrTT= 48626 LenC2= 7760 LenP2D= 24687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 203 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1678.61699709599 -1678.19034040425 0.426656691747 -1667.38931530791 10.801025096337 -1667.38931498121 0.000000326701 -1655.72996115484 11.659353826371 -1611.58189760715 44.148063547688 -1652.00491639570 -40.423018788553 -1668.04820835182 -16.043291956113 -1673.97106635658 -5.922858004762 -1676.68409837767 -2.713032021093 -1677.89948704493 -1.215388667260 -1678.93534859041 -1.035861545477 -1678.79085305235 0.144495538059 -1678.87636676657 -0.085513714221 -1679.00837277720 -0.132006010628 -1679.01287765271 -0.004504875515 -1679.01633141253 -0.003453759820 -1679.01658172083 -0.000250308296 -1679.01659833744 -0.000016616613 -1679.01663409547 -0.000035758030 -1679.01663927458 -0.000005179110 -1679.01664194008 -0.000002665496 -1679.01664213652 -0.000000196447 -1679.01664218000 -0.000000043474 -1679.01664219623 -0.000000016235 -1679.01664220323 -0.000000006993 -1679.01664220397 -0.000000000742 -1679.01664220405 -0.000000000084 -1679.01664220413 -0.000000000072 -1679.01664220 29 1.672904088673e+03 -6.849450644306e+03 2.050337710238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920898. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.31D-14 1.19D-09 XBig12= 1.13D+03 2.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.31D-14 1.19D-09 XBig12= 8.84D+02 1.23D+01. 81 vectors produced by pass 2 Test12= 1.31D-14 1.19D-09 XBig12= 1.98D+00 1.43D-01. 81 vectors produced by pass 3 Test12= 1.31D-14 1.19D-09 XBig12= 2.67D-03 5.13D-03. 75 vectors produced by pass 4 Test12= 1.31D-14 1.19D-09 XBig12= 7.30D-07 9.39D-05. 23 vectors produced by pass 5 Test12= 1.31D-14 1.19D-09 XBig12= 8.49D-11 8.92D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.19D-09 XBig12= 2.22D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 425 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.956 28.051 183.215 -3.286 -2.678 87.801 692.136 93.887 413.250 -17.870 -15.179 150.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1802.900S 2018-04-10T11:05:47.000+02:00 -100.72652 -100.71930 -18.80871 -18.80852 -14.21904 -14.03329 -9.99464 -9.98895 -9.98846 -9.97925 -9.97890 -9.95697 -9.95226 -9.95199 -9.94843 -9.94832 -9.94722 -9.94089 -9.93927 -9.20549 -9.19827 -7.03134 -7.02415 -7.01747 -7.01713 -7.01027 -7.00985 -1.11829 -0.96306 -0.89269 -0.83758 -0.82850 -0.80530 -0.77151 -0.75618 -0.73048 -0.70365 -0.68828 -0.65741 -0.62363 -0.58414 -0.58146 -0.55419 -0.53430 -0.50796 -0.49924 -0.47673 -0.46930 -0.46561 -0.45904 -0.44799 -0.43278 -0.42434 -0.42152 -0.41744 -0.41114 -0.38874 -0.37685 -0.36714 -0.36364 -0.35478 -0.34794 -0.33610 -0.32552 -0.30100 -0.29290 -0.28378 -0.27730 -0.27293 -0.26753 -0.26421 -0.25107 -0.24959 -0.24584 -0.21401 -0.14656 -0.12324 -0.07121 -0.06650 -0.05664 -0.05193 -0.02233 -0.01235 0.04707 0.06798 0.07401 0.08663 0.09960 0.10205 0.10928 0.11942 0.12824 0.13395 0.14090 0.14337 0.15189 0.17162 0.18102 0.18741 0.19256 0.21431 0.21624 0.22027 0.23739 0.24430 0.25149 0.26598 0.26883 0.27871 0.28897 0.29833 0.30152 0.30767 0.31098 0.31962 0.32361 0.32950 0.33537 0.34053 0.34714 0.34956 0.35727 0.36103 0.36722 0.37338 0.37631 0.38087 0.38364 0.39591 0.39760 0.40235 0.41017 0.41669 0.43261 0.44844 0.45960 0.46140 0.48553 0.49356 0.50578 0.51951 0.52475 0.53142 0.53454 0.55170 0.57670 0.58147 0.58671 0.59010 0.60022 0.61127 0.62062 0.64157 0.65971 0.66477 0.66622 0.67806 0.68604 0.69971 0.71146 0.71959 0.72703 0.75262 0.75727 0.79616 0.80696 0.82155 0.83481 0.87211 0.89272 0.91368 0.92661 0.93524 0.94576 0.95343 0.97011 0.99210 1.01371 1.02192 1.06646 1.07171 1.08486 1.12994 1.13545 1.17161 1.21729 1.24702 1.27342 1.31666 1.36194 1.39123 1.42820 1.49486 1.53956 1.73742 5.85598 5.86589 5.88621 5.89128 5.89388 5.92476 8.76337 8.84566 22.21984 22.28714 22.48432 22.49742 22.51914 22.54369 22.57460 22.60968 22.63552 22.64779 22.66311 22.73767 22.74139 31.33376 31.53040 41.44048 41.54606 217.65978 217.75791 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 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H -0.036369 -0.036321 -0.202582 -0.194389 -0.058739 0.021367 0.482508 -0.481610 0.380527 -0.376564 0.353094 -0.367953 -0.358200 -0.192687 -0.254938 -0.330230 -0.197711 -0.202842 -0.109586 0.326091 0.243015 0.246194 0.291626 0.244351 0.265691 0.282076 0.264179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O N N C C C C C C C C C C C C C -0.036369 -0.036321 -0.202582 -0.194389 -0.058739 0.021367 0.482508 -0.155519 0.380527 -0.133549 0.353094 -0.121758 -0.066573 0.051664 -0.254938 -0.064539 0.084365 0.061337 -0.109586 0.00000 -4.21129545e-01 1.58635927e+00 -1.10860710e+00 3.67956346e+02 2.80514012e+01 1.83215142e+02 -3.28633343e+00 -2.67801973e+00 8.78009554e+01 -3.9970 0.0015 0.0018 0.0025 2.3900 3.8460 19.0800 31.5857 37.8970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0384 31.5762 37.8951 55.7544 85.7850 132.6623 154.5443 160.9565 171.6604 188.6124 217.0862 253.0776 284.2948 323.4771 363.9997 369.9356 384.1615 425.4788 428.6644 448.7827 486.8293 509.3495 545.4280 557.2833 589.5774 648.7004 659.1899 683.9982 695.9884 704.4676 714.6748 768.2407 817.4496 824.5878 835.5978 861.5466 926.8116 936.3837 955.3216 969.0652 987.9636 992.5415 1005.4713 1021.3945 1074.4114 1082.0319 1087.8604 1132.5635 1175.4696 1178.2295 1215.5704 1237.9448 1248.9710 1275.1180 1334.8963 1360.7665 1377.2705 1385.8026 1409.1141 1436.2898 1449.6069 1480.7128 1547.1665 1575.8417 1583.7078 1612.7112 1625.4516 3007.3098 3133.6763 3162.1721 3162.9225 3181.6530 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