Gaussian 09 GINC-KIMIK2033 CBGUSER 000226316 EM64L-G09RevD.01 12-Jan-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 219.55759999999992 0 1 AuxInfo=1/0/N:14,12,13,10,8,6,11,7,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClOOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s2;s6s7;s3s7;s6;s1s9s10;s6;s12;s2;s4s5s13;s8;s10;s12;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1347.inp" -scrdir="/scratch/" chk=000226316.chk nprocshared=4 mem=7500MB #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 000226316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 14 14 11 7 14 9 23 15 24 15 8 10 12 8 9 16 11 11 17 13 18 15 19 20 21 22 1.7254 1.3624 1.4261 1.3644 0.9729 1.3535 0.981 1.2194 1.3948 1.3948 1.4544 1.3949 1.3949 1.0866 1.395 1.3949 1.0885 1.3516 1.0882 1.4766 1.0841 1.0935 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 15 8 8 10 2 2 8 6 6 7 3 3 7 6 6 11 1 1 9 6 6 13 12 12 15 2 2 2 20 20 21 4 4 5 2 3 4 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 14 14 14 15 15 15 14 23 24 10 12 12 8 9 9 7 16 16 7 11 11 11 17 17 9 10 10 13 18 18 15 19 19 20 21 22 21 22 22 5 13 13 117.0213 108.3286 111.9911 119.9876 119.9797 120.0327 119.3759 120.6259 119.9981 120.0115 122.1587 117.8176 119.3054 120.701 119.9936 120.0136 120.1628 119.8235 121.0172 118.9873 119.9955 125.3181 115.4322 119.2462 120.0814 122.9465 116.9585 108.2651 110.4866 110.6613 108.6478 108.6392 110.0768 124.8459 108.6992 126.4548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 23 23 24 24 10 10 12 12 8 8 12 12 8 8 10 10 2 2 9 9 2 2 8 8 3 3 7 7 6 6 17 17 6 6 18 18 12 12 19 19 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 14 14 14 9 9 15 15 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 8 9 20 21 22 7 11 5 13 7 16 7 16 11 17 11 17 13 18 13 18 6 16 6 16 3 11 3 11 1 10 1 10 1 9 1 9 15 19 15 19 4 5 4 5 -90.0012 89.9965 -179.4438 61.6906 -60.4864 -179.9484 0.0671 -0.0274 -179.9632 -0.0037 -178.7059 179.9968 1.2946 0.0012 -179.9095 -179.9993 0.09 19.9942 -160.7016 -160.0053 19.2989 -179.9947 -1.2369 0.0076 178.7654 0.0087 179.9932 -179.9937 -0.0091 -0.0209 179.991 179.9947 0.0067 -179.991 -0.0027 -0.08 179.9084 179.5341 0.9145 0.2543 -178.3653 -179.4331 0.6324 -0.7327 179.3328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5556 LenP2D= 18442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00622 0.00985 0.01077 0.01920 0.01962 0.02066 0.02103 0.02152 0.02157 0.02158 0.02162 0.02176 0.02179 0.02306 0.02338 0.02488 0.02716 0.06236 0.10236 0.10801 0.15058 0.15329 0.15919 0.15999 0.16016 0.16036 0.16068 0.16177 0.17148 0.20606 0.22068 0.22441 0.23558 0.23731 0.24126 0.24939 0.25003 0.25191 0.25658 0.26016 0.28399 0.33195 0.34267 0.34463 0.34979 0.35031 0.35203 0.35359 0.35469 0.35889 0.38342 0.40125 0.42722 0.43735 0.46470 0.46655 0.48878 0.49362 0.51133 0.52304 0.53226 0.54584 0.56307 0.56947 0.90460 RFO step: Lambda=-4.48502285D-08. 1 2 3 0.00174739 0.00000379 0.00000000 0.00000366 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.47312 2.63933 2.79875 2.63223 1.88210 2.66368 1.88054 2.37770 2.68809 2.69146 2.76834 2.65953 2.70706 2.06633 2.67573 2.64150 2.06693 2.58759 2.07851 2.78203 2.06698 2.07871 2.09069 2.07962 2.08316 1.91508 1.89591 2.06941 2.15047 2.06328 2.03202 2.16442 2.08416 2.12997 2.11588 2.03733 2.08440 2.14442 2.05403 2.07657 2.10419 2.10242 2.03664 2.09447 2.15189 2.21982 2.03386 2.02950 2.09847 2.15343 2.03129 1.82116 1.92485 1.94042 1.91887 1.93535 1.92116 2.12215 1.93417 2.22687 -2.42671 0.79269 3.03950 0.97956 -1.15651 3.11004 -0.00332 0.00191 -3.13994 -0.01241 3.13318 3.13829 0.00070 0.01398 -3.12975 -3.13627 0.00319 -0.01106 3.13087 3.13962 -0.00164 -3.07498 0.06278 -0.00742 3.13034 -0.02837 3.08645 -3.08997 0.02485 -0.03024 3.08999 3.13912 -0.02383 3.12384 0.00428 -0.01562 -3.13518 -3.14089 -0.00089 0.00037 3.14037 3.13985 -0.00202 -0.00026 3.14105 -0.00007 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00021 -0.00004 0.00014 -0.00005 -0.00003 -0.00011 -0.00002 -0.00019 -0.00005 -0.00002 0.00012 0.00006 0.00000 0.00003 0.00009 0.00002 0.00001 -0.00006 0.00001 0.00021 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00015 0.00026 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00009 -0.00008 0.00007 -0.00004 -0.00003 0.00001 0.00010 -0.00011 0.00001 0.00001 -0.00002 -0.00004 -0.00008 0.00012 -0.00002 0.00006 -0.00004 -0.00004 0.00013 -0.00015 0.00010 0.00011 -0.00014 0.00021 -0.00018 -0.00003 -0.00056 -0.00081 -0.00315 -0.00330 -0.00312 0.00006 -0.00008 0.00002 -0.00001 -0.00008 -0.00010 -0.00016 -0.00018 0.00002 0.00014 0.00009 0.00022 -0.00011 -0.00025 -0.00019 -0.00033 -0.00021 -0.00019 0.00003 0.00005 0.00022 0.00035 -0.00004 0.00009 0.00007 -0.00002 -0.00007 -0.00016 0.00002 0.00011 -0.00011 -0.00002 -0.00008 -0.00003 0.00005 0.00011 0.00012 0.00008 0.00007 0.00003 -0.00002 0.00005 0.00005 0.00002 0.00000 0.00003 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00011 -0.00019 -0.00002 -0.00002 0.00003 -0.00001 0.00007 -0.00009 0.00000 -0.00001 -0.00003 0.00004 -0.00012 0.00008 0.00004 0.00004 -0.00005 0.00001 0.00003 0.00004 -0.00006 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00008 0.00008 0.00000 0.00016 0.00025 -0.00117 -0.00120 -0.00116 0.00001 0.00007 0.00001 -0.00002 0.00001 -0.00011 0.00001 -0.00010 0.00008 -0.00008 0.00008 -0.00008 -0.00090 -0.00050 -0.00090 -0.00050 0.00005 0.00016 -0.00004 0.00007 -0.00006 -0.00012 0.00003 -0.00003 -0.00003 0.00007 0.00003 0.00013 -0.00006 -0.00016 0.00010 0.00000 0.00023 0.00000 -0.00017 -0.00040 -0.00009 -0.00013 0.00012 0.00008 -0.00023 0.00001 0.00019 -0.00003 -0.00002 -0.00008 0.00000 -0.00014 -0.00003 -0.00002 0.00010 0.00003 -0.00002 0.00002 0.00008 0.00003 0.00002 -0.00004 0.00000 0.00019 0.00000 0.00001 -0.00001 0.00002 -0.00013 -0.00004 0.00024 0.00001 0.00000 -0.00001 0.00010 -0.00011 0.00002 -0.00002 0.00006 -0.00003 -0.00005 0.00004 0.00001 0.00006 0.00005 -0.00010 0.00003 0.00005 -0.00008 -0.00005 -0.00004 0.00008 -0.00001 0.00007 -0.00006 -0.00007 0.00015 -0.00020 0.00013 0.00015 -0.00015 0.00013 -0.00010 -0.00003 -0.00040 -0.00057 -0.00432 -0.00450 -0.00428 0.00007 -0.00001 0.00003 -0.00003 -0.00007 -0.00021 -0.00015 -0.00028 0.00010 0.00007 0.00017 0.00014 -0.00102 -0.00075 -0.00109 -0.00082 -0.00016 -0.00003 -0.00001 0.00012 0.00016 0.00024 -0.00001 0.00006 0.00004 0.00005 -0.00004 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 0.00015 -0.00002 -0.00012 -0.00029 0.00002 -0.00004 0.00018 0.00012 3.47289 2.63934 2.79894 2.63220 1.88207 2.66360 1.88054 2.37756 2.68806 2.69144 2.76844 2.65956 2.70703 2.06634 2.67581 2.64153 2.06695 2.58755 2.07851 2.78222 2.06698 2.07872 2.09068 2.07964 2.08302 1.91503 1.89615 2.06941 2.15047 2.06327 2.03212 2.16431 2.08418 2.12994 2.11594 2.03730 2.08435 2.14446 2.05405 2.07663 2.10423 2.10232 2.03667 2.09451 2.15181 2.21977 2.03382 2.02959 2.09845 2.15350 2.03123 1.82109 1.92500 1.94022 1.91900 1.93549 1.92101 2.12228 1.93407 2.22684 -2.42711 0.79212 3.03519 0.97506 -1.16079 3.11011 -0.00333 0.00194 -3.13998 -0.01249 3.13297 3.13815 0.00042 0.01408 -3.12968 -3.13610 0.00333 -0.01207 3.13012 3.13853 -0.00246 -3.07514 0.06275 -0.00743 3.13046 -0.02821 3.08668 -3.08998 0.02491 -0.03020 3.09003 3.13908 -0.02387 3.12379 0.00423 -0.01563 -3.13519 -3.14074 -0.00091 0.00025 3.14008 3.13987 -0.00207 -0.00008 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.009137 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161870e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 14 14 11 7 14 9 23 15 24 15 8 10 12 8 9 16 11 11 17 13 18 15 19 20 21 22 1.8379 1.3967 1.481 1.3929 0.996 1.4096 0.9951 1.2582 1.4225 1.4243 1.4649 1.4074 1.4325 1.0935 1.4159 1.3978 1.0938 1.3693 1.0999 1.4722 1.0938 1.1 1.1063 1.1005 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 9 15 8 8 10 2 2 8 6 6 7 3 3 7 6 6 11 1 1 9 6 6 13 12 12 15 2 2 2 20 20 21 4 4 5 2 3 4 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 14 14 14 15 15 15 14 23 24 10 12 12 8 9 9 7 16 16 7 11 11 11 17 17 9 10 10 13 18 18 15 19 19 20 21 22 21 22 22 5 13 13 119.356 109.7258 108.6278 118.5683 123.2127 118.217 116.4264 124.0122 119.4136 122.038 121.231 116.7306 119.4274 122.8663 117.6875 118.9789 120.5611 120.4598 116.6906 120.004 123.2941 127.1863 116.5316 116.282 120.2334 123.3825 116.3841 104.3446 110.2856 111.1779 109.9434 110.8871 110.0746 121.5903 110.8197 127.59 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 23 23 24 24 10 10 12 12 8 8 12 12 8 8 10 10 2 2 9 9 2 2 8 8 3 3 7 7 6 6 17 17 6 6 18 18 12 12 19 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 14 14 14 9 9 15 15 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 8 9 20 21 22 7 11 5 13 7 16 7 16 11 17 11 17 13 18 13 18 6 16 6 16 3 11 3 11 1 10 1 10 1 9 1 9 15 19 15 19 4 5 4 -139.0402 45.4178 174.1506 56.1247 -66.2633 178.192 -0.1903 0.1093 -179.9055 -0.7113 179.5181 179.811 0.0403 0.8011 -179.3212 -179.6948 0.1829 -0.6336 179.3855 179.8869 -0.0939 -176.1833 3.5971 -0.425 179.3554 -1.6252 176.8404 -177.042 1.4236 -1.7329 177.0432 179.8582 -1.3656 178.9827 0.2453 -0.8952 -179.6325 -179.9598 -0.051 0.021 179.9299 179.8999 -0.116 -0.0152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.55759999999992 AuxInfo=1/0/N:14,12,13,10,8,6,11,7,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClOOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s2;s6s7;s3s7;s6;s1s9s10;s6;s12;s2;s4s5s13;s8;s10;s12;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.115539 0.000000 2.996364 2.756886 0.000000 8.664918 7.065075 8.689482 0.000000 7.733495 7.515162 8.492996 2.281457 0.000000 3.995030 3.654980 4.154366 4.792698 4.338811 0.000000 4.013515 1.362412 2.381320 6.451139 6.556676 2.416145 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97458 1.00956 1.08768 0.93283 1.79675 1.78944 1.80258 0.22720 0.22789 0.22746 0.85332 0.75958 0.92013 0.80027 0.66337 0.95480 1.13215 0.85960 0.93126 0.88859 1.33374 1.03766 1.11719 0.43334 0.19883 0.33404 1.13225 0.85946 0.94942 0.88489 1.01740 1.16258 1.29979 0.24190 0.32283 0.50443 1.13229 0.85942 0.95245 0.86969 1.04615 1.16943 1.26270 0.23465 0.37490 0.50902 1.13246 0.85924 0.97344 0.83395 1.26353 1.10413 1.03870 0.39583 0.25887 0.36993 1.17427 0.81393 0.75827 0.36280 0.92235 0.92450 0.80173 -0.15217 -0.41880 0.19170 1.17430 0.81389 0.76656 0.27926 0.93767 0.80831 0.84371 -0.04423 -0.06122 0.19624 1.17431 0.81391 0.75053 0.56243 0.92484 0.94219 0.78072 0.17947 0.19591 0.22981 1.17431 0.81386 0.77396 0.24932 0.78856 0.95438 0.84449 0.02791 -0.09660 0.17874 1.17431 0.81396 0.74838 0.54773 0.90711 0.94916 0.78549 0.13770 0.17296 0.21809 1.17424 0.81390 0.73423 0.69421 0.91656 0.83104 0.88938 0.11512 -0.05077 0.27493 1.17441 0.81389 0.76301 0.53299 0.92550 0.96456 0.71870 0.02995 0.14475 0.21199 1.17433 0.81406 0.75269 0.53667 0.89160 0.94868 0.79824 0.05720 0.11207 0.24925 1.17431 0.81433 0.74885 0.67395 0.97081 0.89651 0.79264 0.18274 0.16339 0.11247 1.17453 0.81396 0.80615 0.18796 0.92250 0.82156 0.74716 0.14514 0.07352 0.16084 0.51512 0.21768 0.51406 0.21914 0.51549 0.21496 0.51643 0.22923 0.51643 0.24327 0.51914 0.26637 0.51763 0.25039 0.48704 0.15752 0.47923 0.14182 1.1787 0.9500 -2.0180 2.5227 -89.9165 -89.0688 -95.8969 -11.0424 -3.4586 -3.8603 1.7109 2.5586 -4.2695 -11.0424 -3.4586 -3.8603 -91.6460 62.4778 12.1804 3.3906 50.9253 -22.1400 -22.1309 15.7965 -7.3380 -13.3508 -3865.7298 -1502.7246 -155.7084 -281.1793 55.8514 218.8081 -29.8790 29.2541 -8.0408 -1037.2393 -785.5888 -300.2706 -18.9445 -17.4337 52.1204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:14,12,13,10,8,6,11,7,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClOOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s2;s6s7;s3s7;s6;s1s9s10;s6;s12;s2;s4s5s13;s8;s10;s12;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275982 0.000000 3.034614 2.898862 0.000000 8.934681 7.247858 8.963237 0.000000 7.845818 7.670695 8.650630 2.329830 0.000000 4.134318 3.711617 4.257808 4.911150 4.398389 0.000000 4.113683 1.396672 2.439884 6.672103 6.714602 2.475497 0.000000 4.619340 2.383474 3.718954 5.279738 5.350015 1.422476 1.407361 0.000000 2.778585 2.498221 1.392915 7.617789 7.259442 2.865803 1.432513 2.452137 0.000000 2.810897 4.243309 3.755385 6.124506 5.183361 1.424261 2.850773 2.447372 2.476231 0.000000 1.837897 3.749349 2.466924 7.335011 6.559716 2.431363 2.437602 2.781905 1.415934 1.397823 0.000000 5.285529 4.921645 5.722031 3.652747 2.935087 1.464941 3.831384 2.540145 4.330128 2.479431 3.758409 0.000000 6.589962 5.289766 6.660746 2.372617 2.451602 2.538865 4.479336 3.073343 5.292412 3.781551 4.963086 1.369295 0.000000 5.671830 1.481035 2.900393 8.495942 8.919088 4.881177 2.484407 3.642688 3.078054 5.199344 4.442975 6.148096 6.559994 0.000000 7.717381 6.752413 8.076797 1.409560 1.258227 3.863268 5.945340 4.541573 6.695026 4.929502 6.221775 2.464216 1.472186 8.015671 0.000000 5.711782 2.536587 4.572682 4.718268 5.255474 2.198184 2.135573 1.093454 3.423766 3.451012 3.874824 2.806928 2.817627 3.830615 4.253515 0.000000 2.943801 5.336961 4.633291 6.271299 4.934186 2.192949 3.944453 3.446711 3.460022 1.093773 2.168030 2.695732 4.064704 6.270320 4.952902 4.371508 0.000000 5.276448 5.862900 6.270437 3.988558 2.571149 2.189824 4.665028 3.494193 4.900581 2.643587 4.037752 1.099899 2.102024 7.042712 2.613268 3.887646 2.389545 0.000000 6.998624 4.769996 6.581265 2.482326 3.367187 2.867803 4.225668 2.863886 5.283097 4.263517 5.246981 2.172453 1.093801 6.036659 2.189727 2.236907 4.768807 3.106570 0.000000 6.732779 2.052008 3.887308 8.840820 9.511620 5.683211 3.338245 4.341549 4.098185 6.152322 5.470983 6.853293 7.090710 1.100007 8.518667 4.287862 7.238157 7.816105 6.428230 0.000000 5.716356 2.133924 3.252708 8.427111 8.806689 4.889587 2.765766 3.755382 3.297326 5.194552 4.509758 6.100010 6.515589 1.106346 7.933441 3.952178 6.218733 6.959663 6.032865 1.806717 0.000000 5.251324 2.140597 2.273355 9.295328 9.526741 5.282983 2.846000 4.193677 2.938216 5.327311 4.327134 6.658111 7.235142 1.100486 8.704990 4.588212 6.357016 7.462507 6.816904 1.812255 1.808558 0.000000 2.414197 3.881058 0.995964 9.545954 9.011753 4.696309 3.270007 4.417339 1.966884 3.903243 2.510132 6.131247 7.197038 3.850616 8.558731 5.362098 4.603469 6.528499 7.243089 4.834014 4.109938 3.133533 0.000000 9.681216 8.235919 9.880970 0.995139 2.390011 5.752692 7.625894 6.225530 8.520596 6.885483 8.151271 4.408861 3.231661 9.482807 1.968061 5.703402 6.915170 4.552734 3.466634 9.833840 9.394520 10.275349 10.427860 0.000000 0.8040402 0.2397549 0.1858140 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5498 LenP2D= 18118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.95D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.14436007067 -1146.12955899386 0.014801076808 -1146.35531212617 -0.225753132311 -1146.27610249714 0.079209629028 -1146.43624489505 -0.160142397903 -1146.44552026465 -0.009275369600 -1146.44635639788 -0.000836133236 -1146.44650248781 -0.000146089921 -1146.44651168316 -0.000009195353 -1146.44660174686 -0.000090063706 -1146.44660160793 0.000000138940 -1146.44660186751 -0.000000259583 -1146.44660199571 -0.000000128201 -1146.44660200892 -0.000000013211 -1146.44660201235 -0.000000003429 -1146.44660201246 -0.000000000109 -1146.44660201246 0.000000000000 -1146.44660201245 0.000000000007 -1146.44660201 18 1.143202231446e+03 -4.758815077184e+03 1.439433451376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 983040000 MDV= 861612687 LenX= 861612687 LenY= 861581270 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.63726673e-01 3.73776297e-01 -7.93939233e-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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030091240 -0.035248620 -0.006347672 0.011545982 0.015474420 0.030206365 0.013834345 0.021603815 0.001795061 -0.015642971 0.033972018 -0.007194224 -0.028452163 -0.048320032 0.008740005 -0.019034159 0.002910403 0.001228772 -0.020609777 0.001072209 -0.003738691 0.010309289 0.010515574 0.000592351 0.011567379 -0.009173625 -0.001974660 0.003844796 -0.013343633 0.000505954 -0.039610338 0.017265795 0.004207529 0.007062261 -0.008718107 -0.000198607 -0.008678433 -0.001258355 0.001008791 0.005389815 0.009358808 -0.013534362 0.047039416 0.019631211 -0.001962019 -0.002698368 0.003173994 0.001390554 -0.001928523 -0.003823897 -0.000433911 -0.007101254 -0.005804930 -0.000863023 0.000919171 0.006067618 -0.001468701 0.001874071 0.003124115 0.004126714 -0.007343337 0.001702357 -0.006706007 0.004835531 -0.002882835 -0.007095616 0.014419988 -0.015194988 -0.002470463 -0.011633960 -0.002103315 0.000185861 0.048320032 0.015000998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.47004807480 -1146.47007071059 -0.000022635793 -1146.47007013342 0.000000577177 -1146.47007079555 -0.000000662138 -1146.47007080358 -0.000000008029 -1146.47007080970 -0.000000006116 -1146.47007081001 -0.000000000316 -1146.47007081003 -0.000000000020 -1146.47007081003 0.000000000006 -1146.47007081 9 1.142037772315e+03 -4.712152027679e+03 1.416878561906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 983040000 MDV= 861612687 LenX= 861612687 LenY= 861581270 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97485 1.01003 1.08770 0.93776 1.79459 1.78963 1.80303 0.22784 0.22842 0.22780 0.82003 0.75487 0.92159 0.80645 0.72317 0.98308 1.13232 0.85941 0.94259 0.90537 1.16809 1.04971 1.21233 0.32487 0.27033 0.42044 1.13229 0.85944 0.94743 0.90004 0.99765 1.15573 1.30526 0.25221 0.34890 0.51921 1.13238 0.85936 0.95486 0.89380 1.01066 1.16175 1.26655 0.22893 0.39990 0.52365 1.13254 0.85917 0.97633 0.85277 1.26494 1.07510 1.03381 0.42253 0.25496 0.38477 1.17434 0.81398 0.75666 0.40360 0.90930 0.91136 0.79290 -0.13263 -0.43343 0.21510 1.17440 0.81395 0.76803 0.32042 0.93339 0.77993 0.83270 -0.07628 -0.02591 0.21252 1.17432 0.81395 0.74775 0.58818 0.91083 0.94154 0.77718 0.17829 0.16616 0.23327 1.17437 0.81395 0.76789 0.30014 0.77121 0.93486 0.84495 0.02010 -0.10832 0.19979 1.17434 0.81400 0.74979 0.55546 0.89809 0.94730 0.78000 0.14343 0.16271 0.22988 1.17442 0.81390 0.73256 0.73525 0.88594 0.78922 0.88061 0.05701 -0.07927 0.27637 1.17445 0.81392 0.76248 0.55013 0.91689 0.96409 0.70791 0.00884 0.15839 0.21850 1.17434 0.81408 0.75078 0.54115 0.88600 0.95045 0.79100 0.03799 0.11276 0.25133 1.17437 0.81432 0.74993 0.69136 0.81305 0.93952 0.87464 0.12145 0.18320 0.15329 1.17466 0.81395 0.80606 0.23858 0.89630 0.81102 0.73017 0.13176 0.06714 0.17661 0.51091 0.22739 0.50964 0.22469 0.51018 0.22093 0.51143 0.23661 0.51352 0.25002 0.51241 0.27091 0.50929 0.22465 0.46981 0.16180 0.47418 0.14792 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 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.058679 -0.285471 -0.418167 -0.431837 -0.256914 0.588821 0.266850 -0.531480 0.281057 -0.454998 -0.266009 -0.275622 -0.309881 -0.515145 0.153751 0.261702 0.265675 0.268892 0.251960 0.236460 0.216678 0.266059 0.368394 0.377903 0.00000 1.19666012e+00 4.24899089e-01 -4.54675257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0416 1.0800 -1.1557 3.4283 -85.2692 -93.5424 -96.1733 -5.1832 -3.9083 -3.5487 6.3924 -1.8808 -4.5117 -5.1832 -3.9083 -3.5487 -30.3743 53.2117 18.6764 21.1345 60.3280 1.8236 -13.4040 15.1243 -3.3991 -9.6027 -4109.3132 -1515.9688 -129.4419 -249.8872 39.5623 102.5663 -22.9314 96.6838 -5.1712 -1145.0708 -857.7165 -291.4948 -28.7822 10.3474 17.4443 0 -1146.4700708 5.135E-9 2.526E-5 4.7526288,-1.3983032,-3.3543256,-3.8536128,-2.9057299,-2.6383519 C01 [X(C10H9Cl1O4)] 1.1966601 0.4248991 -0.4546753 @ -0.000040314 0.000052253 0.000004184 0.000024596 -0.000020511 0.000048594 0.000028940 0.000023201 0.000003244 0.000025241 -0.000029351 -0.000007165 0.000017639 0.000026996 -0.000002179 0.000022608 0.000014637 0.000004969 -0.000011406 0.000022186 -0.000017180 -0.000010656 -0.000021280 -0.000010980 -0.000031764 0.000016615 0.000001622 -0.000014237 0.000035416 0.000008836 0.000050191 -0.000116387 -0.000000757 -0.000039418 -0.000010845 -0.000007946 0.000054118 0.000007497 0.000001794 -0.000000955 0.000027662 -0.000026386 -0.000070896 -0.000005970 0.000017031 0.000000041 0.000007435 -0.000007006 0.000002309 -0.000009098 0.000000034 0.000000762 -0.000000544 -0.000004938 -0.000005701 0.000004808 0.000006092 -0.000007929 0.000000854 -0.000003624 0.000010852 -0.000018439 -0.000008670 0.000008591 -0.000011413 0.000001930 -0.000005201 -0.000007448 -0.000002662 -0.000007409 0.000011726 0.000001162 219.55759999999992 AuxInfo=1/0/N:14,12,13,10,8,6,11,7,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClOOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s2;s6s7;s3s7;s6;s1s9s10;s6;s12;s2;s4s5s13;s8;s10;s12;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226316 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.55759999999992 0 1 AuxInfo=1/0/N:14,12,13,10,8,6,11,7,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClOOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s2;s6s7;s3s7;s6;s1s9s10;s6;s12;s2;s4s5s13;s8;s10;s12;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2059.inp" -scrdir="/scratch/" chk=000226316-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 000226316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000109 0.000027 0.010290 0.003447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.281527e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.7656500583 176 408 176 59 59 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 24 24 24 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 0 219.55759999999992 AuxInfo=1/0/N:14,12,13,10,8,6,11,7,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClOOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s2;s6s7;s3s7;s6;s1s9s10;s6;s12;s2;s4s5s13;s8;s10;s12;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275982 0.000000 3.034614 2.898861 0.000000 8.934680 7.247858 8.963237 0.000000 7.845818 7.670695 8.650630 2.329830 0.000000 4.134318 3.711617 4.257808 4.911150 4.398389 0.000000 4.113682 1.396671 2.439884 6.672103 6.714602 2.475498 0.000000 4.619340 2.383474 3.718954 5.279738 5.350015 1.422476 1.407361 0.000000 2.778585 2.498220 1.392915 7.617788 7.259442 2.865803 1.432513 2.452137 0.000000 2.810897 4.243309 3.755385 6.124505 5.183361 1.424261 2.850774 2.447372 2.476231 0.000000 1.837896 3.749350 2.466924 7.335011 6.559716 2.431364 2.437603 2.781906 1.415935 1.397824 0.000000 5.285528 4.921646 5.722032 3.652747 2.935087 1.464941 3.831385 2.540145 4.330128 2.479431 3.758410 0.000000 6.589962 5.289767 6.660747 2.372617 2.451601 2.538866 4.479337 3.073343 5.292412 3.781551 4.963087 1.369296 0.000000 5.671829 1.481036 2.900393 8.495942 8.919088 4.881178 2.484407 3.642688 3.078054 5.199345 4.442976 6.148096 6.559994 0.000000 7.717381 6.752413 8.076796 1.409560 1.258227 3.863268 5.945340 4.541573 6.695025 4.929501 6.221775 2.464216 1.472185 8.015671 0.000000 5.711781 2.536587 4.572681 4.718268 5.255475 2.198184 2.135573 1.093454 3.423765 3.451012 3.874824 2.806929 2.817627 3.830615 4.253516 0.000000 2.943801 5.336961 4.633291 6.271298 4.934186 2.192949 3.944453 3.446711 3.460021 1.093772 2.168029 2.695732 4.064703 6.270320 4.952901 4.371508 0.000000 5.276448 5.862900 6.270437 3.988557 2.571149 2.189824 4.665028 3.494193 4.900581 2.643587 4.037753 1.099899 2.102025 7.042712 2.613268 3.887646 2.389545 0.000000 6.998624 4.769996 6.581265 2.482326 3.367187 2.867803 4.225668 2.863886 5.283096 4.263517 5.246982 2.172454 1.093801 6.036659 2.189727 2.236907 4.768806 3.106570 0.000000 6.732779 2.052008 3.887308 8.840820 9.511620 5.683212 3.338245 4.341549 4.098185 6.152323 5.470983 6.853294 7.090711 1.100007 8.518668 4.287862 7.238157 7.816106 6.428230 0.000000 5.716355 2.133924 3.252708 8.427111 8.806689 4.889588 2.765766 3.755382 3.297326 5.194552 4.509758 6.100011 6.515589 1.106346 7.933441 3.952178 6.218733 6.959663 6.032865 1.806717 0.000000 5.251324 2.140596 2.273356 9.295328 9.526741 5.282983 2.846000 4.193677 2.938216 5.327312 4.327135 6.658111 7.235142 1.100485 8.704989 4.588211 6.357016 7.462507 6.816903 1.812255 1.808557 0.000000 2.414197 3.881058 0.995964 9.545954 9.011753 4.696309 3.270007 4.417340 1.966884 3.903243 2.510132 6.131247 7.197039 3.850616 8.558731 5.362097 4.603469 6.528498 7.243089 4.834014 4.109938 3.133533 0.000000 9.681215 8.235919 9.880969 0.995139 2.390011 5.752692 7.625894 6.225529 8.520595 6.885483 8.151271 4.408861 3.231660 9.482807 1.968062 5.703402 6.915169 4.552734 3.466634 9.833840 9.394520 10.275348 10.427860 0.000000 C10H9ClO4 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 0 219.55759999999992 AuxInfo=1/0/N:14,12,13,10,8,6,11,7,15,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24ClOOOO1C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s2;s6s7;s3s7;s6;s1s9s10;s6;s12;s2;s4s5s13;s8;s10;s12;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8040403 0.2397549 0.1858140 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= 6328 NPrTT= 32219 LenC2= 5498 LenP2D= 18118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.95D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.18929943659 -1145.44265528797 0.746644148617 -1146.06747337558 -0.624818087602 -1146.38889834426 -0.321424968679 -1146.43480476826 -0.045906424000 -1146.46444749410 -0.029642725848 -1146.46840271152 -0.003955217413 -1146.46976933027 -0.001366618750 -1146.47000423870 -0.000234908432 -1146.47003021628 -0.000025977578 -1146.47003350891 -0.000003292634 -1146.47006207034 -0.000028561432 -1146.47006086106 0.000001209278 -1146.47006242059 -0.000001559527 -1146.47006239030 0.000000030296 -1146.47006244417 -0.000000053874 -1146.47006245052 -0.000000006345 -1146.47006245061 -0.000000000093 -1146.47006245062 -0.000000000013 -1146.47006245062 -0.000000000002 -1146.47006245 20 1.142037751437e+03 -4.712152025155e+03 1.416878561210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 9.43D+02 2.54D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 2.02D+02 3.94D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.05D+00 1.31D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.09D-03 5.05D-03. 61 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 1.69D-07 4.47D-05. 13 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 1.45D-11 3.35D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 3.97D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.415 4.815 153.239 0.696 -2.447 57.226 522.552 19.544 317.056 5.501 -14.046 84.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.700S 2018-01-12T03:26:16.000+01:00 -100.73630 -18.82481 -18.80545 -18.80035 -18.75868 -10.03314 -10.00510 -9.99054 -9.98979 -9.94981 -9.94378 -9.93809 -9.93674 -9.92784 -9.92420 -9.21507 -7.04056 -7.02757 -7.02662 -1.00879 -1.00787 -0.97276 -0.92747 -0.83101 -0.79093 -0.74535 -0.70622 -0.69168 -0.64352 -0.62496 -0.58480 -0.56018 -0.52994 -0.51048 -0.47823 -0.46941 -0.45190 -0.43020 -0.42132 -0.41288 -0.40834 -0.39672 -0.39126 -0.38989 -0.38442 -0.35717 -0.34842 -0.34333 -0.33727 -0.33052 -0.32525 -0.30720 -0.30553 -0.27415 -0.26825 -0.25788 -0.23048 -0.22389 -0.20766 -0.10943 -0.05972 -0.05263 -0.03161 0.02021 0.02885 0.04462 0.04547 0.08568 0.09161 0.09759 0.10835 0.12189 0.13999 0.14982 0.16207 0.16693 0.17618 0.17829 0.19736 0.20278 0.21851 0.22753 0.23370 0.24928 0.25024 0.26456 0.27382 0.27484 0.29296 0.29688 0.30339 0.30976 0.31771 0.33581 0.34019 0.34214 0.36337 0.36737 0.37569 0.38856 0.39788 0.39848 0.40891 0.42170 0.43582 0.44398 0.45031 0.47335 0.48933 0.49837 0.51325 0.52212 0.52956 0.55687 0.58573 0.60185 0.60887 0.63633 0.63886 0.65756 0.67708 0.67951 0.70967 0.73462 0.73869 0.74928 0.76859 0.77501 0.78934 0.80578 0.82496 0.82752 0.84126 0.87719 0.90450 0.92353 0.93418 0.95764 0.99380 1.00109 1.01355 1.04193 1.05292 1.07063 1.09476 1.11068 1.14496 1.17766 1.20346 1.26324 1.28760 1.36313 1.41350 1.56263 1.70531 1.71433 1.73963 5.84567 5.88367 5.89480 8.80192 22.21680 22.41106 22.49082 22.50887 22.53710 22.58930 22.62736 22.69271 22.71987 22.76504 41.45765 41.49199 41.53760 41.54365 217.70567 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 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.058699 -0.285449 -0.418147 -0.431839 -0.256922 0.588786 0.266795 -0.531407 0.281046 -0.455023 -0.265966 -0.275626 -0.309890 -0.515176 0.153769 0.261703 0.265672 0.268892 0.251960 0.236464 0.216690 0.266070 0.368396 0.377900 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 Cl O O O O C C C C C C C C C C -0.058699 -0.285449 -0.049751 -0.053940 -0.256922 0.588786 0.266795 -0.269704 0.281046 -0.189351 -0.265966 -0.006734 -0.057930 0.204048 0.153769 0.00000 -1.20580429e+00 4.46788408e-01 4.07162368e-01 2.63415330e+02 4.81456193e+00 1.53239354e+02 6.95619495e-01 -2.44661409e+00 5.72258089e+01 -4.3156 -0.0033 -0.0032 -0.0024 1.1361 4.1270 38.6561 47.8531 68.4673 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 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