Gaussian 09 GINC-KIMIK2077 CBGUSER 000294544 EM64L-G09RevD.01 17-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 198.4998609999999 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,10,1,5,3,4,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:9.1,12.4/rA:28ClP4OOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s7;s1s2;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28052.inp" -scrdir="/scratch/" chk=000294544.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294544 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 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 10 3 4 5 10 6 7 8 13 14 9 15 16 11 17 18 12 19 20 21 22 23 24 25 26 27 28 1.7698 1.6564 1.637 1.4747 1.9019 1.4564 1.4571 1.5283 1.1088 1.108 1.53 1.1048 1.1083 1.5232 1.1174 1.1087 1.5224 1.1165 1.1098 1.1092 1.1097 1.0974 1.097 1.0966 1.0965 1.0971 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 5 2 2 3 3 3 8 8 13 4 4 4 9 9 15 6 6 6 11 11 17 7 7 7 12 12 19 1 1 1 2 2 21 8 8 8 23 23 24 9 9 9 26 26 27 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 10 5 10 10 6 7 8 13 14 13 14 14 9 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 2 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.3047 115.6814 98.3471 113.1462 106.443 115.454 115.8688 118.6179 107.4952 112.3301 102.6488 112.7958 112.052 109.0921 104.9972 112.9953 103.8382 112.4111 112.1525 110.072 110.9401 110.2995 109.5009 110.2613 110.6638 105.0174 111.201 109.6581 109.2207 110.6416 110.8592 105.0752 115.2727 108.2382 108.2859 108.9226 108.4312 107.4247 111.8 111.0525 111.923 107.1292 107.5095 107.1662 111.9453 110.9779 111.8037 107.26 107.5435 107.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 5 10 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 7 7 7 1 21 22 1 21 22 1 21 22 8 13 14 9 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -99.6926 26.8271 150.3697 -34.3308 -162.3626 69.7938 92.6271 -29.2241 -145.8348 -17.1983 -139.0495 104.3399 -143.6667 94.482 -22.1286 109.2357 -15.4199 -132.4578 122.2521 -0.5988 -119.8415 -178.3182 -55.8459 59.2465 -53.944 68.5283 -176.3793 69.6326 -167.895 -52.8027 174.6946 -62.6162 52.0311 -62.0787 60.6105 175.2578 62.5827 -174.7281 -60.0808 61.2134 -179.1923 -59.4684 -61.2811 58.3132 178.0371 -177.0291 -57.4348 62.2891 60.3175 -179.8754 -60.4264 -61.8031 58.004 177.453 -177.9685 -58.1614 61.2875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 30188 LenC2= 5841 LenP2D= 18502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00202 0.00316 0.00375 0.00417 0.00464 0.00470 0.00968 0.02229 0.03723 0.03763 0.04899 0.04931 0.05014 0.05355 0.05485 0.05522 0.05527 0.05604 0.05608 0.05703 0.05752 0.06187 0.07717 0.08119 0.08191 0.09298 0.11246 0.11942 0.12008 0.12065 0.13035 0.13235 0.13621 0.14152 0.15934 0.16000 0.16002 0.16004 0.16029 0.16072 0.16320 0.17830 0.18724 0.20271 0.21815 0.21885 0.21961 0.22445 0.23448 0.24961 0.25937 0.29062 0.29494 0.30155 0.30276 0.30403 0.31884 0.32186 0.32623 0.32635 0.32718 0.32743 0.32804 0.32824 0.33096 0.33243 0.33978 0.34010 0.34024 0.34050 0.34083 0.34486 0.37446 0.39066 0.39351 0.45351 0.72970 RFO step: Lambda=-7.92832279D-08. 1 2 3 0.00249838 0.00001262 0.00000000 0.00000271 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.52722 3.28680 3.26252 3.00888 3.54370 2.82634 2.82566 2.90010 2.09232 2.08475 2.89214 2.09068 2.08874 2.92036 2.09267 2.09182 2.92120 2.09010 2.08937 2.07639 2.07735 2.08959 2.08679 2.09017 2.09073 2.08681 2.09019 1.86384 2.01356 1.78380 1.96944 1.86093 1.95695 2.04678 2.15666 1.96007 1.90211 1.80052 1.93482 1.94703 1.91451 1.87514 1.91535 1.87177 1.94931 1.94730 1.90313 1.93781 1.90730 1.90589 1.91385 1.92097 1.87694 1.94039 1.90530 1.89848 1.92835 1.92330 1.86625 1.98902 1.87822 1.87549 1.89388 1.88461 1.94361 1.94043 1.93273 1.94459 1.87872 1.88419 1.88055 1.94617 1.93178 1.94240 1.88022 1.88093 1.87957 -1.80463 0.39945 2.52768 -0.37082 -2.60106 1.52626 1.02133 -1.07078 3.10352 -0.93171 -3.02383 1.15047 -3.09531 1.09576 -1.01312 1.41272 -0.73813 -2.77170 2.47440 0.35178 -1.71322 3.06479 -1.10513 0.94356 -1.08601 1.02726 3.07595 1.05316 -3.11676 -1.06807 3.06716 -1.08427 0.94629 -1.11477 1.01699 3.04755 1.02026 -3.13116 -1.10060 1.04483 3.13259 -1.05779 -1.06458 1.02318 3.11598 -3.12598 -1.03822 1.05458 1.05170 -3.13868 -1.04920 -1.06663 1.02617 3.11566 -3.12518 -1.03237 1.05711 0.00001 -0.00008 0.00010 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00003 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 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 0.00000 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 0.00029 0.00004 0.00019 0.00006 -0.00015 -0.00012 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00000 -0.00003 0.00008 0.00000 -0.00003 0.00014 -0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00009 -0.00033 0.00046 0.00039 -0.00144 0.00071 0.00007 0.00029 -0.00016 0.00001 0.00019 -0.00007 0.00011 -0.00007 0.00055 -0.00009 -0.00043 -0.00006 0.00000 0.00002 0.00009 -0.00014 -0.00001 -0.00002 -0.00003 0.00012 -0.00031 0.00025 0.00012 -0.00009 -0.00004 0.00009 -0.00058 -0.00021 -0.00004 0.00075 -0.00016 0.00026 0.00002 0.00001 -0.00008 0.00004 -0.00001 0.00000 -0.00005 0.00005 -0.00008 0.00003 0.00001 0.00005 -0.00199 -0.00164 -0.00063 0.00496 0.00504 0.00491 -0.00077 -0.00066 -0.00130 -0.00056 -0.00044 -0.00109 -0.00050 -0.00038 -0.00103 0.00067 0.00085 0.00083 -0.00536 -0.00557 -0.00530 -0.00086 -0.00092 -0.00087 -0.00100 -0.00107 -0.00101 -0.00107 -0.00113 -0.00108 -0.00063 -0.00077 -0.00046 -0.00042 -0.00057 -0.00026 -0.00044 -0.00059 -0.00028 -0.00051 -0.00043 -0.00046 -0.00037 -0.00029 -0.00033 -0.00048 -0.00040 -0.00044 -0.00011 -0.00008 -0.00003 -0.00016 -0.00013 -0.00008 -0.00019 -0.00016 -0.00011 -0.00003 -0.00010 0.00005 0.00005 0.00004 -0.00002 -0.00008 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00006 -0.00009 -0.00004 0.00007 -0.00005 -0.00008 0.00007 -0.00006 0.00002 0.00001 0.00004 0.00006 0.00017 -0.00008 -0.00003 -0.00007 -0.00005 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00007 -0.00004 0.00007 -0.00003 0.00000 -0.00009 0.00006 0.00001 -0.00005 0.00006 0.00001 -0.00001 -0.00006 0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00120 -0.00110 -0.00111 0.00117 0.00110 0.00117 -0.00011 -0.00009 -0.00011 -0.00010 -0.00007 -0.00010 -0.00008 -0.00006 -0.00008 0.00078 0.00076 0.00071 -0.00019 -0.00028 -0.00028 -0.00005 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00008 0.00010 0.00012 -0.00009 -0.00001 -0.00007 0.00014 0.00022 0.00016 0.00001 0.00009 0.00003 -0.00001 -0.00007 -0.00006 -0.00005 -0.00011 -0.00011 -0.00004 -0.00010 -0.00010 0.00007 0.00005 0.00006 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00026 -0.00005 0.00023 0.00011 -0.00012 -0.00013 -0.00008 -0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00002 0.00014 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00010 -0.00031 0.00049 0.00045 -0.00153 0.00067 0.00015 0.00024 -0.00024 0.00008 0.00013 -0.00005 0.00012 -0.00003 0.00061 0.00008 -0.00051 -0.00009 -0.00007 -0.00003 0.00006 -0.00010 -0.00001 -0.00001 -0.00005 0.00011 -0.00024 0.00018 0.00008 -0.00002 -0.00007 0.00009 -0.00067 -0.00016 -0.00003 0.00070 -0.00010 0.00027 0.00001 -0.00005 -0.00003 0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00000 0.00005 -0.00319 -0.00274 -0.00174 0.00613 0.00614 0.00608 -0.00088 -0.00074 -0.00141 -0.00066 -0.00051 -0.00119 -0.00058 -0.00044 -0.00111 0.00145 0.00161 0.00155 -0.00554 -0.00586 -0.00557 -0.00090 -0.00094 -0.00087 -0.00100 -0.00104 -0.00096 -0.00099 -0.00103 -0.00096 -0.00072 -0.00078 -0.00053 -0.00028 -0.00035 -0.00009 -0.00043 -0.00050 -0.00024 -0.00052 -0.00050 -0.00052 -0.00043 -0.00041 -0.00043 -0.00053 -0.00051 -0.00053 -0.00004 -0.00002 0.00002 -0.00010 -0.00008 -0.00003 -0.00015 -0.00013 -0.00008 3.52749 3.28674 3.26275 3.00899 3.54359 2.82621 2.82558 2.90010 2.09234 2.08476 2.89211 2.09067 2.08873 2.92039 2.09269 2.09180 2.92133 2.09011 2.08935 2.07635 2.07734 2.08960 2.08679 2.09018 2.09074 2.08681 2.09020 1.86394 2.01325 1.78430 1.96989 1.85941 1.95762 2.04693 2.15690 1.95984 1.90219 1.80065 1.93477 1.94715 1.91448 1.87576 1.91543 1.87125 1.94922 1.94723 1.90310 1.93787 1.90721 1.90588 1.91384 1.92092 1.87705 1.94015 1.90548 1.89856 1.92833 1.92323 1.86634 1.98835 1.87807 1.87545 1.89458 1.88451 1.94388 1.94045 1.93268 1.94456 1.87875 1.88420 1.88057 1.94612 1.93181 1.94234 1.88025 1.88093 1.87962 -1.80782 0.39671 2.52594 -0.36469 -2.59493 1.53235 1.02045 -1.07152 3.10211 -0.93237 -3.02434 1.14929 -3.09590 1.09532 -1.01424 1.41417 -0.73652 -2.77015 2.46886 0.34592 -1.71879 3.06389 -1.10607 0.94269 -1.08701 1.02622 3.07498 1.05217 -3.11779 -1.06903 3.06644 -1.08505 0.94576 -1.11505 1.01664 3.04746 1.01983 -3.13166 -1.10085 1.04431 3.13209 -1.05832 -1.06501 1.02277 3.11555 -3.12651 -1.03873 1.05405 1.05166 -3.13871 -1.04917 -1.06673 1.02609 3.11563 -3.12533 -1.03251 1.05703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000016 0.008225 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.423311e-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 1 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 10 3 4 5 10 6 7 8 13 14 9 15 16 11 17 18 12 19 20 21 22 23 24 25 26 27 28 1.8665 1.7393 1.7264 1.5922 1.8752 1.4956 1.4953 1.5347 1.1072 1.1032 1.5305 1.1063 1.1053 1.5454 1.1074 1.1069 1.5458 1.106 1.1056 1.0988 1.0993 1.1058 1.1043 1.1061 1.1064 1.1043 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 5 2 2 3 3 3 8 8 13 4 4 4 9 9 15 6 6 6 11 11 17 7 7 7 12 12 19 1 1 1 2 2 21 8 8 8 23 23 24 9 9 9 26 26 27 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 10 5 10 10 6 7 8 13 14 13 14 14 9 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 2 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.79 115.3685 102.2044 112.8406 106.6237 112.125 117.272 123.5675 112.304 108.9827 103.1622 110.8573 111.5569 109.6935 107.4377 109.7414 107.2443 111.6871 111.5718 109.041 111.0283 109.2804 109.1995 109.6555 110.0637 107.5406 111.1763 109.1656 108.775 110.4864 110.1968 106.9284 113.9627 107.6142 107.4574 108.5113 107.9803 111.3607 111.1786 110.7374 111.4167 107.6427 107.956 107.7475 111.5074 110.6828 111.2911 107.7289 107.7693 107.6913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 10 3 5 10 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 7 7 7 1 21 22 1 21 22 1 21 22 8 13 14 9 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -103.3976 22.8866 144.8255 -21.2466 -149.03 87.4484 58.5182 -61.3512 177.8187 -53.3833 -173.2526 65.9172 -177.3483 62.7824 -58.0478 80.9431 -42.2919 -158.8065 141.7729 20.1553 -98.16 175.5995 -63.3193 54.0618 -62.2236 58.8577 176.2388 60.3417 -178.577 -61.1959 175.7352 -62.1241 54.2185 -63.8715 58.2692 174.6118 58.4568 -179.4025 -63.0598 59.8643 179.4841 -60.6071 -60.996 58.6238 178.5326 -179.1054 -59.4856 60.4232 60.2579 -179.8334 -60.1147 -61.1134 58.7953 178.514 -179.0594 -59.1507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.4998609999999 AuxInfo=1/0/N:11,12,8,9,6,7,10,1,5,3,4,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:9.1,12.4/rA:28ClP4OOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s7;s1s2;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102112 0.000000 3.726299 1.656427 0.000000 3.156728 1.636995 2.635531 0.000000 4.312785 1.474741 2.652521 2.598559 0.000000 5.170256 2.640088 1.456418 3.528418 2.994316 0.000000 3.099314 2.662255 2.940158 1.457052 3.908359 3.924143 0.000000 5.836934 3.569242 2.407290 3.826968 4.087931 1.528275 3.824783 0.000000 4.626328 3.670113 3.699318 2.370156 4.644870 4.203788 1.529995 3.569085 0.000000 1.769777 1.901851 2.697302 2.838893 2.864049 4.017410 3.406885 5.048352 4.822411 0.000000 7.324163 4.829062 3.769085 5.122766 4.999554 2.513873 5.233059 1.523169 4.729213 6.411025 0.000000 5.311003 4.980292 4.743725 3.743443 6.088042 5.260611 2.518589 4.389649 1.522397 5.852296 5.472073 0.000000 5.587939 2.662372 2.139536 3.632158 2.435643 1.108771 4.377871 2.208634 4.612080 4.244028 2.760074 5.851359 0.000000 5.606146 3.380947 2.013865 4.475387 3.698916 1.108039 4.783500 2.198848 5.159681 4.382896 2.873127 6.078760 1.805773 0.000000 2.865171 2.705531 2.446269 2.145029 4.118135 3.565192 1.104754 3.532826 2.202316 3.158021 5.033191 2.821134 4.252809 4.233615 0.000000 2.803618 3.323103 3.858948 2.030705 4.541853 4.966584 1.108283 4.931290 2.201808 3.611003 6.337498 2.822903 5.379418 5.787729 1.813612 0.000000 5.573161 3.366180 2.633125 3.159604 3.945881 2.183798 3.111098 1.117362 2.587783 4.974723 2.178831 3.540904 2.619211 3.113747 3.103752 4.200812 0.000000 5.783512 4.049174 2.644809 4.239503 4.842028 2.167062 3.876537 1.108719 3.669077 5.222904 2.177425 4.142452 3.112700 2.491112 3.335452 4.931762 1.766282 0.000000 5.152302 3.561834 3.295262 2.633555 4.372064 3.434980 2.176451 2.586655 1.116548 4.999009 3.634799 2.182389 3.831459 4.407599 2.551207 3.115676 1.537709 2.831409 0.000000 5.105456 4.031978 4.413726 2.535343 4.759869 4.840306 2.165756 4.269611 1.109793 5.278418 5.263778 2.180031 5.025060 5.879425 3.104960 2.535723 3.191563 4.567510 1.767169 0.000000 2.364541 2.493079 2.654331 3.671435 3.387552 3.908248 4.058627 5.049883 5.419621 1.109164 6.372379 6.340991 4.272625 3.989020 3.531161 4.381634 5.209205 5.100246 5.465538 6.024857 0.000000 2.365609 2.486598 3.586873 3.430656 2.935363 4.756740 4.245145 5.899284 5.633027 1.109750 7.173692 6.750108 4.765235 5.110297 4.170857 4.325710 5.803759 6.192329 5.829617 5.928211 1.788569 0.000000 7.631758 4.857409 4.110211 5.165878 4.717912 2.794634 5.536747 2.183116 5.015080 6.586148 1.097448 5.952956 2.587446 3.287446 5.513837 6.620170 2.546014 3.101182 3.924926 5.343225 6.650066 7.216670 0.000000 7.939259 5.620604 4.574944 5.654770 5.890971 3.475043 5.565200 2.173428 4.792959 7.205908 1.096961 5.295720 3.786555 3.859337 5.410699 6.638348 2.515681 2.511969 3.698584 5.306188 7.213328 8.020827 1.765461 0.000000 7.791527 5.356506 4.120598 5.894373 5.490452 2.782310 6.007708 2.183981 5.658073 6.778359 1.096583 6.338890 3.084893 2.702609 5.654487 7.114046 3.105690 2.555348 4.597194 6.271438 6.566803 7.534729 1.769471 1.765186 0.000000 5.256719 5.093140 4.537649 4.129037 6.316657 5.071153 2.794629 4.178442 2.183500 5.807011 5.309317 1.096487 5.835306 5.731050 2.649603 3.200583 3.563976 3.667792 2.555613 3.103949 6.115016 6.803519 5.967420 5.134626 6.039492 0.000000 6.383253 5.783164 5.494996 4.537074 6.755300 5.777435 3.478531 4.689770 2.171950 6.831806 5.515616 1.097143 6.309726 6.611612 3.827269 3.826571 3.804771 4.486487 2.517417 2.518286 7.316816 7.710874 5.963043 5.137196 6.429497 1.766321 0.000000 5.220961 5.437165 5.410113 4.071307 6.593878 6.113973 2.793580 5.386212 2.182125 6.057040 6.532444 1.096983 6.681599 6.930753 3.195386 2.648738 4.530500 5.130787 3.107066 2.550228 6.627973 6.895392 6.980595 6.388555 7.393973 1.769405 1.764361 0.000000 0.7743745 0.5051851 0.3628515 -9.96853 -9.95776 -9.95437 -9.90268 -9.89763 -9.88975 -9.88759 -9.19526 -7.02126 -7.00692 -7.00642 -6.47309 -4.68976 -4.68918 -4.68646 -1.01116 -0.95874 -0.92305 -0.81595 -0.72761 -0.71723 -0.66050 -0.62823 -0.62124 -0.55770 -0.54060 -0.52377 -0.48449 -0.45941 -0.43819 -0.42929 -0.41736 -0.41264 -0.40161 -0.39077 -0.38464 -0.37279 -0.35908 -0.34449 -0.33732 -0.33079 -0.32076 -0.31735 -0.30259 -0.29871 -0.29083 -0.28274 -0.27492 -0.26094 -0.25268 -0.24786 -0.24464 -0.02931 -0.00403 0.03270 0.05517 0.06028 0.08371 0.08618 0.09528 0.10558 0.11099 0.11876 0.12654 0.13203 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22405 0.97396 1.01148 1.08794 0.91033 1.78613 1.80221 1.80009 0.22843 0.22711 0.22763 0.71514 0.91890 0.88852 0.58894 0.92643 0.90402 0.74222 1.22735 0.95330 1.02743 1.02736 0.21739 1.83128 1.83143 1.83286 0.16502 0.16503 0.16476 0.57845 0.58334 0.59555 0.23636 0.26476 0.19580 1.13231 0.85946 0.92804 0.95031 1.08607 1.19495 1.17158 0.33244 0.42619 0.44898 1.13231 0.85944 0.92857 0.95527 1.14042 1.14503 1.17053 0.35435 0.38069 0.42521 1.13252 0.85916 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37.2335 66.9976 -107.2731 5.7212 39.6211 -33.8353 13.6628 33.6150 -18.0047 -10.2477 -1701.2795 -1906.9418 -683.6552 -176.6617 209.8114 -147.6049 182.3762 214.0498 240.0558 -656.4858 -412.0063 -455.7756 85.8054 101.9361 -66.9216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.4998609999999 AuxInfo=1/0/N:11,12,8,9,6,7,10,1,5,3,4,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:9.1,12.4/rA:28ClP4OOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s7;s1s2;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137454 0.000000 3.431730 1.739299 0.000000 3.472680 1.726450 2.782194 0.000000 4.534683 1.592231 2.816623 2.765847 0.000000 4.919156 2.765147 1.495634 3.750104 3.156777 0.000000 3.614368 2.840987 3.129649 1.495274 4.110675 4.096703 0.000000 5.784219 3.461328 2.516816 3.798962 3.783952 1.534669 3.888486 0.000000 5.112767 3.995089 4.311777 2.439201 4.927808 4.924695 1.530457 4.242879 0.000000 1.866526 1.875246 2.814377 2.889564 2.881118 4.131378 3.758711 5.126025 5.157424 0.000000 7.252879 4.846759 3.877418 5.273073 4.839630 2.538792 5.381256 1.545385 5.534682 6.507114 0.000000 5.836644 5.293419 5.284474 3.827558 6.371795 5.870377 2.537941 5.088358 1.545830 6.279685 6.262596 0.000000 5.349939 2.851083 2.130764 4.099574 2.675083 1.107209 4.773122 2.188856 5.572466 4.203660 2.815585 6.681223 0.000000 5.221227 3.621009 2.050711 4.647584 4.122211 1.103203 4.796329 2.194631 5.688614 4.669569 2.809181 6.443051 1.807267 0.000000 3.606328 2.883351 2.519754 2.139481 4.241522 3.409349 1.106338 3.246170 2.194923 3.856167 4.732330 2.840416 4.263489 3.940364 0.000000 3.141681 3.365931 3.745834 2.106530 4.752982 4.924109 1.105314 4.897477 2.192700 3.732638 6.410377 2.794712 5.601474 5.524499 1.801001 0.000000 5.788458 3.141894 2.792702 3.206542 3.269625 2.168835 3.510026 1.107395 3.663697 4.970890 2.183075 4.733190 2.511847 3.099325 3.177379 4.586788 0.000000 5.650140 3.829000 2.718879 3.845266 4.509102 2.167453 3.502348 1.106942 3.795260 5.350454 2.187983 4.353520 3.095042 2.533885 2.693473 4.457040 1.786204 0.000000 5.709904 4.001872 4.202006 2.686301 4.674923 4.481965 2.162653 3.545417 1.106036 5.477885 4.682487 2.193098 5.068989 5.301037 2.513892 3.096040 2.859756 3.209483 0.000000 5.424192 4.315962 5.003286 2.614194 5.079722 5.681731 2.157313 5.063714 1.105648 5.360293 6.334918 2.189109 6.187990 6.535736 3.092436 2.536506 4.323826 4.765520 1.777055 0.000000 2.435666 2.456061 2.999085 3.825352 3.135143 4.140530 4.680502 5.376998 6.094205 1.098780 6.622134 7.197132 4.067726 4.510324 4.597249 4.718478 5.372430 5.701644 6.316435 6.372145 0.000000 2.433813 2.449013 3.768796 3.123180 3.091375 5.015096 4.164588 5.893781 5.429022 1.099287 7.270975 6.627640 4.971793 5.657525 4.517400 4.036124 5.567029 6.163340 5.808974 5.407448 1.815395 0.000000 7.622793 4.965064 4.218263 5.590815 4.607384 2.803542 5.966356 2.201285 6.160135 6.628173 1.105766 7.060652 2.627286 3.170691 5.427308 7.003131 2.545214 3.113201 5.279001 6.840156 6.649889 7.319756 0.000000 7.959154 5.539088 4.700183 5.668402 5.532609 3.501813 5.642763 2.194581 5.496117 7.282367 1.104284 6.094503 3.821481 3.824418 5.071068 6.706633 2.522612 2.534118 4.537994 6.277051 7.509632 7.987839 1.783909 0.000000 7.530503 5.436900 4.181164 5.988072 5.566308 2.813206 5.968135 2.204519 6.242076 6.930162 1.106069 6.812949 3.200417 2.632200 5.165340 6.926065 3.112130 2.551234 5.477365 7.130756 6.932383 7.795385 1.788913 1.785347 0.000000 5.894994 5.412120 5.039930 4.196959 6.561637 5.507886 2.812511 4.697976 2.206278 6.427288 5.790347 1.106365 6.430503 5.922336 2.666126 3.157890 4.575936 3.797437 2.563474 3.117025 7.238623 6.941469 6.697972 5.629697 6.192452 0.000000 6.900153 6.147624 6.195277 4.627896 7.069804 6.630142 3.499494 5.664299 2.194287 7.246551 6.674081 1.104292 7.395522 7.237866 3.845821 3.810275 5.224592 4.962688 2.535310 2.532948 8.177220 7.532659 7.459494 6.331128 7.277397 1.785381 0.000000 5.618913 5.646352 5.727826 4.147093 6.852245 6.525054 2.807966 5.931966 2.203338 6.325139 7.197070 1.106081 7.346643 7.054500 3.221952 2.610535 5.609846 5.186007 3.117780 2.552044 7.286095 6.604478 7.989264 7.110960 7.699951 1.787284 1.784723 0.000000 0.6196030 0.4959337 0.3415618 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 30188 LenC2= 5764 LenP2D= 18040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.85D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1301.99480665972 -1301.82239012407 0.172416535654 -1302.22153309701 -0.399142972937 -1302.41441832530 -0.192885228289 -1302.45545622755 -0.041037902253 -1302.46100140293 -0.005545175384 -1302.46156691259 -0.000565509655 -1302.46164956706 -0.000082654472 -1302.46165589036 -0.000006323298 -1302.46165871044 -0.000002820086 -1302.46162529746 0.000033412985 -1302.46162531065 -0.000000013185 -1302.46162541055 -0.000000099903 -1302.46162561742 -0.000000206869 -1302.46162562540 -0.000000007978 -1302.46162562590 -0.000000000502 -1302.46162562592 -0.000000000023 -1302.46162562592 -0.000000000005 -1302.46162563 18 1.298775081947e+03 -5.142151705871e+03 1.507782097135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23394477e-01 9.88108738e-01 9.16886625e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034744375 0.004986934 0.017233139 -0.053818277 -0.008680920 0.086713794 0.009273483 0.009418544 0.021045531 -0.020554675 0.005938798 -0.015543058 0.064432626 -0.057769487 -0.093127297 0.014113790 0.014159214 0.009805595 -0.018978873 0.015885634 -0.010149178 -0.002145659 0.002542999 -0.001171976 0.001530014 0.001419931 -0.003718105 0.034567603 -0.020410417 -0.008022401 0.003081163 0.006339036 -0.002957390 -0.002396064 0.007675111 -0.000401953 -0.002569004 -0.000008328 0.000731950 0.003387117 0.004374601 -0.005476784 0.000449846 0.000621219 -0.000717558 0.001644921 0.007244939 0.003583025 0.013378511 -0.003874801 0.002197883 0.001567137 -0.001563038 0.000041509 -0.012365290 -0.001540666 0.002752908 -0.001137525 -0.001604919 0.003344684 -0.001363802 0.003203942 -0.006609953 0.000303785 0.006580915 -0.002041224 0.000598110 -0.002859679 -0.004800588 -0.000823985 0.005238875 -0.000690480 0.005160509 -0.000717211 0.003645495 0.002911309 0.000698467 0.005855150 0.000127105 0.004656118 -0.002445894 -0.005629502 -0.001955812 0.000923179 0.093127297 0.019931291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.50344910605 -1302.50345501247 -0.000005906419 -1302.50345465907 0.000000353403 -1302.50345509244 -0.000000433371 -1302.50345510801 -0.000000015569 -1302.50345511050 -0.000000002485 -1302.50345511093 -0.000000000432 -1302.50345511096 -0.000000000032 -1302.50345511091 0.000000000048 -1302.50345511 9 1.297662698494e+03 -5.063180445645e+03 1.469197893898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713480 -76.498552 -18.796150 -18.789643 -18.746770 -9.980548 -9.959168 -9.954729 -9.905998 -9.900849 -9.895374 -9.893376 -9.191842 -7.018379 -7.003796 -7.003156 -6.469588 -4.686739 -4.685951 -4.684069 -0.965450 -0.927726 -0.879558 -0.793372 -0.720950 -0.714563 -0.664055 -0.624156 -0.620160 -0.555691 -0.539069 -0.518635 -0.472506 -0.445943 -0.437318 -0.425320 -0.415860 -0.402633 -0.390738 -0.386016 -0.385098 -0.369308 -0.356450 -0.345473 -0.331603 -0.321549 -0.319853 -0.309028 -0.304412 -0.297184 -0.284746 -0.282190 -0.271474 -0.254771 -0.248062 -0.242685 -0.237238 -0.061491 -0.044262 0.001496 0.038079 0.061870 0.067314 0.084289 0.086659 0.101515 0.105173 0.112187 0.115100 0.130546 0.136451 0.147965 0.155926 0.158613 0.163501 0.170204 0.173932 0.177781 0.184927 0.187745 0.199667 0.207939 0.208847 0.232200 0.241685 0.245314 0.261765 0.264217 0.267712 0.274638 0.278362 0.283551 0.288406 0.308478 0.313038 0.331008 0.346261 0.356512 0.367323 0.377429 0.407067 0.420893 0.431660 0.443716 0.458802 0.502957 0.525380 0.569507 0.586987 0.608626 0.651934 0.690561 0.710416 0.719338 0.749995 0.767235 0.789648 0.793900 0.810332 0.851744 0.868045 0.883729 0.899477 0.919085 0.932143 0.954414 0.969781 0.985615 1.005106 1.031739 1.045505 1.058146 1.062745 1.075373 1.077936 1.084566 1.096101 1.118184 1.125441 1.148467 1.184796 1.200578 1.232068 1.300624 1.330637 1.488029 1.576381 1.706760 4.653978 4.723776 4.744786 5.880457 5.891346 5.911837 6.242555 8.641042 22.460925 22.474033 22.503157 22.586831 22.590776 22.642958 22.645411 41.443666 41.467398 41.532369 166.603021 217.511169 137.017162 106.132909 29.118111 29.117822 29.119204 15.955193 15.959884 15.959775 15.958013 15.957896 15.957687 15.957964 21.398697 20.479196 20.498012 20.498976 15.606557 14.673077 14.670196 14.674949 2.486236 2.662820 2.812574 2.541614 1.507263 1.462710 2.125580 1.696916 1.591161 1.621724 1.403585 1.715615 1.548650 1.241595 1.007876 1.209699 1.565760 1.706144 1.281401 1.306503 1.558607 1.159791 1.739951 1.367239 1.492800 1.277388 1.319426 1.548277 1.440335 1.328398 2.298615 1.869806 2.323220 2.206532 2.174406 2.258259 2.261592 2.632061 3.137759 2.566524 1.965165 1.945517 1.685039 1.585023 1.462435 1.133168 1.507973 1.315314 1.128466 1.169722 1.445078 1.292878 1.254339 1.410549 1.199980 0.975694 0.977388 1.358434 1.507824 1.560826 1.125208 1.160863 1.383629 1.438067 1.393167 1.285171 1.329927 1.489883 1.365874 1.449600 1.342490 1.371601 1.420045 1.480311 1.543148 1.542780 1.177236 1.899620 1.483258 1.820782 2.585685 2.487347 2.436236 2.708172 2.530519 2.393664 2.448129 2.502524 2.583084 2.667908 2.660479 2.858075 2.992110 2.613829 2.785273 2.675639 2.761083 2.835446 2.730093 3.019966 3.077908 3.140841 2.839098 3.239549 2.997040 3.039522 3.034126 3.031215 2.890311 2.593176 2.656585 2.609480 2.793673 2.704825 2.717734 2.620932 2.810413 2.626002 2.856605 2.695464 2.638591 2.672795 2.741697 3.054798 2.942852 4.608052 4.838828 5.251993 11.478177 11.500075 11.494659 16.524436 16.641756 16.517315 25.372670 34.751785 57.409449 57.407003 57.396971 57.397051 57.397117 57.375135 57.377288 105.851108 105.850649 105.843840 431.438385 561.713624 1.297662698494D+03 PT2944.700S 2018-04-17T12:31:01.000+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 28 Cl P O O O C C C C C C C H H H H H H H H H H H H H H H H 0.034867 1.360318 -0.530330 -0.491811 -0.616186 -0.289489 -0.285922 -0.310353 -0.341187 -0.844610 -0.698792 -0.696319 0.247292 0.222085 0.234354 0.233981 0.194475 0.213252 0.192528 0.227848 0.310822 0.311137 0.222170 0.226025 0.215155 0.214018 0.226802 0.217868 0.00000 -9.98055 -9.95917 -9.95473 -9.90600 -9.90085 -9.89537 -9.89338 -9.19184 -7.01838 -7.00380 -7.00316 -6.46959 -4.68674 -4.68595 -4.68407 -0.96545 -0.92773 -0.87956 -0.79337 -0.72095 -0.71456 -0.66405 -0.62416 -0.62016 -0.55569 -0.53907 -0.51864 -0.47251 -0.44594 -0.43732 -0.42532 -0.41586 -0.40263 -0.39074 -0.38602 -0.38510 -0.36931 -0.35645 -0.34547 -0.33160 -0.32155 -0.31985 -0.30903 -0.30441 -0.29718 -0.28475 -0.28219 -0.27147 -0.25477 -0.24806 -0.24268 -0.23724 -0.06149 -0.04426 0.00150 0.03808 0.06187 0.06731 0.08429 0.08666 0.10151 0.10517 0.11219 0.11510 0.13055 0.13645 0.14797 0.15593 0.15861 0.16350 0.17020 0.17393 0.17778 0.18493 0.18775 0.19967 0.20794 0.20885 0.23220 0.24169 0.24531 0.26177 0.26422 0.26771 0.27464 0.27836 0.28355 0.28841 0.30848 0.31304 0.33101 0.34626 0.35651 0.36732 0.37743 0.40707 0.42089 0.43166 0.44372 0.45880 0.50296 0.52538 0.56951 0.58699 0.60863 0.65193 0.69056 0.71042 0.71934 0.74999 0.76724 0.78965 0.79390 0.81033 0.85174 0.86805 0.88373 0.89948 0.91909 0.93214 0.95441 0.96978 0.98562 1.00511 1.03174 1.04551 1.05815 1.06274 1.07537 1.07794 1.08457 1.09610 1.11818 1.12544 1.14847 1.18480 1.20058 1.23207 1.30062 1.33064 1.48803 1.57638 1.70676 4.65398 4.72378 4.74479 5.88046 5.89135 5.91184 6.24255 8.64104 22.46093 22.47403 22.50316 22.58683 22.59078 22.64296 22.64541 41.44367 41.46740 41.53237 166.60302 217.51117 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71348 -76.49855 -18.79615 -18.78964 -18.74677 -9.98055 -9.95917 -9.95473 -9.90600 -9.90085 -9.89537 -9.89338 -9.19184 -7.01838 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0.20927 0.11311 0.06631 -0.32997 0.41427 -1.10314 -0.07703 -0.06338 -0.32924 -0.49340 0.64514 0.27404 0.19129 0.93673 0.48842 -1.20926 0.14706 -1.10114 -0.86251 -0.54378 -0.52564 0.11185 -0.04860 -0.46092 -0.12105 0.14786 0.01740 0.08710 -0.24443 -0.03144 -0.00883 0.01172 -0.01305 -0.01094 -0.01431 -0.01863 0.00893 -0.00863 -0.02917 0.00220 0.01218 -0.05815 -0.01654 0.04723 -0.12841 0.04123 0.05119 -0.00059 -0.00724 -0.00049 -0.00524 0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22401 0.97424 1.01203 1.08836 0.91993 1.79671 1.80126 1.78894 0.22812 0.22764 0.22881 0.84304 0.90162 0.74316 0.84654 0.94200 0.70206 0.74229 1.22726 0.95464 1.02632 1.04332 0.28250 1.82875 1.82986 1.83042 0.16565 0.16530 0.16499 0.54503 0.56284 0.56947 0.26535 0.30612 0.17871 1.13245 0.85937 0.93913 0.95429 1.06146 1.19576 1.13398 0.34387 0.45221 0.44641 1.13243 0.85939 0.93543 0.96374 1.11340 1.10998 1.17516 0.39089 0.37572 0.45646 1.13274 0.85904 0.96638 1.01581 1.11224 1.16285 1.03214 0.44769 0.48996 0.39182 1.17448 0.81418 0.74997 0.61135 0.73589 0.88036 0.94605 0.08115 0.08922 0.18994 1.17448 0.81417 0.75087 0.61713 0.92997 0.77208 0.85988 0.14815 0.06017 0.11198 1.17429 0.81431 0.72868 0.59845 0.88541 0.86581 0.91359 0.11919 0.07993 0.16062 1.17429 0.81427 0.72765 0.60088 0.91763 0.86060 0.88493 0.17720 0.07191 0.13066 1.17437 0.81413 0.71948 0.89316 0.91189 0.91407 0.80797 0.21322 0.20362 0.14062 1.17424 0.81439 0.72284 0.69509 0.87630 0.91044 0.91813 0.15065 0.20709 0.21037 1.17425 0.81442 0.72403 0.68544 0.90949 0.88791 0.90597 0.20158 0.17415 0.20018 0.51011 0.25369 0.51418 0.26240 0.51215 0.26586 0.51473 0.26083 0.51195 0.25903 0.51247 0.28420 0.51279 0.27430 0.51150 0.26575 0.50110 0.18822 0.50073 0.18610 0.50944 0.27044 0.50998 0.26420 0.51004 0.28012 0.51029 0.28051 0.51040 0.26162 0.51005 0.27620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl P O O O C C C C C C C H H H H H H H H H H H H H H H H -0.012318 1.311181 -0.518936 -0.512599 -0.610667 -0.272588 -0.238875 -0.340278 -0.360030 -0.792533 -0.679535 -0.677424 0.236194 0.223420 0.221988 0.224438 0.229016 0.203331 0.212905 0.222753 0.310679 0.313169 0.220118 0.225818 0.209833 0.209197 0.227985 0.213757 0.00000 9.04856834e-02 8.73162541e-01 6.83926929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2300 2.2194 1.7384 2.8285 -82.6555 -82.4069 -98.0647 1.5020 3.2564 -4.0158 5.0535 5.3021 -10.3556 1.5020 3.2564 -4.0158 13.9869 52.1527 -131.8557 -4.3546 37.9593 -35.6864 1.6634 43.5350 -31.9049 -10.3773 -1884.4932 -1908.2140 -874.6541 -63.4458 171.1411 -43.1765 233.1282 168.2649 294.0414 -666.1542 -459.2260 -508.9879 92.0521 93.4876 -22.3290 0 -1302.5034551 2.555E-9 2.98E-5 3.7571498,3.9420097,-7.6991595,1.1167086,2.4210685,-2.9856231 C01 [X(C7H16Cl1O3P1)] 0.0904857 0.8731625 0.6839269 @ 0.000003858 0.000010806 0.000017051 0.000136183 -0.000045747 0.000135433 -0.000057564 0.000019613 -0.000094658 -0.000110417 0.000035358 0.000009876 0.000025801 0.000012527 -0.000044441 0.000027411 -0.000016569 0.000032446 -0.000002954 0.000008505 -0.000003327 -0.000019132 -0.000002392 -0.000004254 0.000019747 -0.000015915 -0.000023851 -0.000000755 -0.000011517 -0.000016338 0.000003798 -0.000001563 -0.000000615 -0.000010394 0.000009349 0.000005506 -0.000004449 0.000001150 -0.000007948 -0.000000541 -0.000007333 0.000004750 0.000004760 0.000009715 -0.000003848 0.000004050 -0.000004371 -0.000000359 -0.000000745 -0.000003449 -0.000000595 0.000004133 -0.000001393 -0.000004745 -0.000001281 -0.000004565 0.000000705 -0.000003138 0.000002479 0.000001238 -0.000012469 0.000001573 0.000028154 -0.000005309 0.000010937 -0.000000140 0.000000051 -0.000004358 -0.000001722 -0.000003511 -0.000005356 -0.000005365 -0.000000554 0.000002695 -0.000003952 0.000002172 0.000000292 -0.000007025 0.000000820 -0.000001342 -0.000006709 0.000000430 0.000000870 -0.000005267 198.4998609999999 AuxInfo=1/0/N:11,12,8,9,6,7,10,1,5,3,4,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:9.1,12.4/rA:28ClP4OOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s7;s1s2;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000294544 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H16ClO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.4998609999999 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,10,1,5,3,4,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:9.1,12.4/rA:28ClP4OOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s7;s1s2;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28945.inp" -scrdir="/scratch/" chk=000294544-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294544 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 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000212 0.000056 0.100972 0.032561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.684428e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.8164626119 168 376 168 57 57 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.4998609999999 AuxInfo=1/0/N:11,12,8,9,6,7,10,1,5,3,4,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:9.1,12.4/rA:28ClP4OOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s7;s1s2;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137454 0.000000 3.431730 1.739298 0.000000 3.472680 1.726449 2.782192 0.000000 4.534683 1.592231 2.816622 2.765847 0.000000 4.919156 2.765147 1.495634 3.750103 3.156776 0.000000 3.614369 2.840987 3.129649 1.495274 4.110675 4.096702 0.000000 5.784219 3.461327 2.516816 3.798961 3.783951 1.534669 3.888486 0.000000 5.112767 3.995088 4.311776 2.439201 4.927808 4.924695 1.530457 4.242879 0.000000 1.866526 1.875246 2.814377 2.889564 2.881117 4.131377 3.758711 5.126024 5.157423 0.000000 7.252879 4.846759 3.877418 5.273073 4.839630 2.538793 5.381256 1.545386 5.534682 6.507114 0.000000 5.836644 5.293419 5.284473 3.827558 6.371795 5.870377 2.537941 5.088358 1.545830 6.279685 6.262596 0.000000 5.349939 2.851084 2.130765 4.099574 2.675083 1.107209 4.773122 2.188855 5.572466 4.203660 2.815585 6.681223 0.000000 5.221227 3.621009 2.050711 4.647583 4.122211 1.103203 4.796329 2.194630 5.688614 4.669568 2.809182 6.443050 1.807267 0.000000 3.606328 2.883351 2.519754 2.139481 4.241522 3.409349 1.106338 3.246171 2.194924 3.856167 4.732331 2.840416 4.263490 3.940364 0.000000 3.141681 3.365931 3.745834 2.106530 4.752981 4.924108 1.105315 4.897477 2.192700 3.732638 6.410377 2.794712 5.601474 5.524499 1.801000 0.000000 5.788458 3.141894 2.792702 3.206541 3.269625 2.168835 3.510026 1.107395 3.663697 4.970889 2.183075 4.733190 2.511847 3.099324 3.177379 4.586788 0.000000 5.650140 3.828999 2.718879 3.845265 4.509102 2.167453 3.502347 1.106943 3.795260 5.350453 2.187983 4.353519 3.095041 2.533885 2.693473 4.457040 1.786204 0.000000 5.709904 4.001871 4.202006 2.686301 4.674923 4.481965 2.162652 3.545417 1.106036 5.477885 4.682487 2.193098 5.068989 5.301037 2.513892 3.096040 2.859757 3.209483 0.000000 5.424192 4.315962 5.003286 2.614194 5.079723 5.681731 2.157313 5.063715 1.105648 5.360293 6.334918 2.189109 6.187990 6.535736 3.092436 2.536506 4.323827 4.765519 1.777055 0.000000 2.435665 2.456062 2.999086 3.825351 3.135143 4.140530 4.680503 5.376998 6.094205 1.098780 6.622135 7.197132 4.067727 4.510324 4.597249 4.718478 5.372430 5.701644 6.316435 6.372146 0.000000 2.433813 2.449014 3.768796 3.123180 3.091375 5.015096 4.164588 5.893781 5.429022 1.099287 7.270976 6.627640 4.971793 5.657525 4.517399 4.036124 5.567028 6.163339 5.808973 5.407448 1.815395 0.000000 7.622792 4.965063 4.218263 5.590815 4.607384 2.803542 5.966355 2.201285 6.160135 6.628172 1.105766 7.060651 2.627286 3.170691 5.427309 7.003130 2.545214 3.113201 5.279001 6.840156 6.649889 7.319755 0.000000 7.959154 5.539087 4.700183 5.668402 5.532609 3.501814 5.642762 2.194581 5.496116 7.282366 1.104284 6.094502 3.821481 3.824418 5.071068 6.706633 2.522612 2.534118 4.537994 6.277051 7.509632 7.987839 1.783910 0.000000 7.530503 5.436900 4.181164 5.988071 5.566308 2.813206 5.968135 2.204519 6.242076 6.930161 1.106069 6.812948 3.200416 2.632200 5.165341 6.926064 3.112130 2.551234 5.477365 7.130756 6.932383 7.795385 1.788913 1.785347 0.000000 5.894995 5.412119 5.039930 4.196959 6.561637 5.507887 2.812511 4.697977 2.206278 6.427288 5.790347 1.106364 6.430503 5.922337 2.666127 3.157889 4.575937 3.797438 2.563474 3.117024 7.238624 6.941468 6.697972 5.629697 6.192452 0.000000 6.900153 6.147624 6.195277 4.627895 7.069804 6.630143 3.499493 5.664299 2.194286 7.246551 6.674082 1.104292 7.395522 7.237866 3.845821 3.810274 5.224592 4.962688 2.535310 2.532947 8.177220 7.532658 7.459494 6.331128 7.277397 1.785380 0.000000 5.618913 5.646352 5.727826 4.147093 6.852245 6.525055 2.807967 5.931967 2.203338 6.325139 7.197071 1.106081 7.346643 7.054501 3.221952 2.610535 5.609847 5.186008 3.117781 2.552044 7.286096 6.604478 7.989264 7.110960 7.699951 1.787284 1.784723 0.000000 C7H16ClO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.4998609999999 AuxInfo=1/0/N:11,12,8,9,6,7,10,1,5,3,4,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:9.1,12.4/rA:28ClP4OOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s7;s1s2;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6196031 0.4959338 0.3415618 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= 30188 LenC2= 5764 LenP2D= 18040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.85D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1302.02538278222 -1301.54305010146 0.482332680763 -1302.12504090426 -0.581990802793 -1302.42740122017 -0.302360315917 -1302.47670110943 -0.049299889258 -1302.50166203392 -0.024960924493 -1302.50308684832 -0.001424814392 -1302.50341368591 -0.000326837590 -1302.50343820836 -0.000024522451 -1302.50346294192 -0.000024733561 -1302.50346835019 -0.000005408276 -1302.50331411073 0.000154239459 -1302.50331436983 -0.000000259091 -1302.50331415255 0.000000217275 -1302.50331443239 -0.000000279834 -1302.50331444406 -0.000000011679 -1302.50331444490 -0.000000000834 -1302.50331444496 -0.000000000062 -1302.50331444498 -0.000000000024 -1302.50331444 19 1.297663211586e+03 -5.063181447373e+03 1.469198458730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.27D-15 1.15D-09 XBig12= 1.33D+02 4.38D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.27D-15 1.15D-09 XBig12= 3.58D+01 1.32D+00. 84 vectors produced by pass 2 Test12= 7.27D-15 1.15D-09 XBig12= 1.17D-01 4.45D-02. 84 vectors produced by pass 3 Test12= 7.27D-15 1.15D-09 XBig12= 9.68D-05 2.23D-03. 44 vectors produced by pass 4 Test12= 7.27D-15 1.15D-09 XBig12= 2.24D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 7.27D-15 1.15D-09 XBig12= 1.16D-12 1.38D-07. 1 vectors produced by pass 6 Test12= 7.27D-15 1.15D-09 XBig12= 2.34D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.838 2.694 126.713 -3.356 -8.111 103.480 184.297 16.677 199.082 -19.053 -29.333 207.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.500S 2018-04-17T12:36:34.000+02:00 -100.71345 -76.49854 -18.79616 -18.78964 -18.74674 -9.98054 -9.95918 -9.95473 -9.90600 -9.90084 -9.89538 -9.89337 -9.19181 -7.01835 -7.00376 -7.00313 -6.46958 -4.68674 -4.68595 -4.68407 -0.96545 -0.92773 -0.87955 -0.79336 -0.72095 -0.71456 -0.66405 -0.62416 -0.62016 -0.55569 -0.53907 -0.51863 -0.47251 -0.44595 -0.43732 -0.42532 -0.41586 -0.40262 -0.39074 -0.38602 -0.38510 -0.36931 -0.35644 -0.34548 -0.33160 -0.32155 -0.31985 -0.30903 -0.30441 -0.29718 -0.28473 -0.28218 -0.27146 -0.25477 -0.24805 -0.24268 -0.23722 -0.06148 -0.04425 0.00151 0.03813 0.06186 0.06733 0.08431 0.08669 0.10151 0.10519 0.11218 0.11510 0.13054 0.13644 0.14797 0.15592 0.15862 0.16350 0.17020 0.17393 0.17779 0.18493 0.18775 0.19967 0.20795 0.20884 0.23220 0.24168 0.24532 0.26178 0.26424 0.26771 0.27463 0.27836 0.28355 0.28842 0.30848 0.31300 0.33103 0.34627 0.35653 0.36732 0.37742 0.40706 0.42092 0.43170 0.44377 0.45882 0.50301 0.52548 0.56953 0.58703 0.60862 0.65194 0.69058 0.71040 0.71934 0.74999 0.76725 0.78969 0.79390 0.81033 0.85172 0.86805 0.88373 0.89948 0.91907 0.93213 0.95441 0.96978 0.98561 1.00511 1.03176 1.04553 1.05818 1.06275 1.07537 1.07793 1.08457 1.09613 1.11819 1.12546 1.14848 1.18479 1.20059 1.23208 1.30063 1.33067 1.48807 1.57639 1.70681 4.65398 4.72379 4.74479 5.88051 5.89138 5.91190 6.24256 8.64106 22.46092 22.47404 22.50317 22.58683 22.59078 22.64296 22.64542 41.44366 41.46741 41.53238 166.60303 217.51120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl P O O O C C C C C C C H H H H H H H H H H H H H H H H -0.012420 1.312178 -0.519123 -0.512789 -0.610841 -0.272667 -0.238881 -0.340326 -0.359881 -0.792837 -0.679615 -0.677451 0.236187 0.223435 0.221989 0.224424 0.229065 0.203366 0.212880 0.222727 0.310665 0.313161 0.220132 0.225829 0.209860 0.209197 0.227985 0.213749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl P O O O C C C C C C C -0.012420 1.312178 -0.519123 -0.512789 -0.610841 0.186955 0.207533 0.092105 0.075726 -0.169011 -0.023793 -0.026520 0.00000 -4.50640875e-01 4.33226158e-01 -9.20786980e-01 1.28838238e+02 2.69403320e+00 1.26712624e+02 -3.35615766e+00 -8.11130129e+00 1.03479935e+02 -18.5684 -11.5744 0.0022 0.0025 0.0026 5.8886 13.8795 19.5636 32.6103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8119 18.7823 32.6021 52.4166 55.6893 74.3421 87.9929 109.5355 154.7779 166.1654 193.8535 221.2105 223.0753 226.3510 241.9929 266.2471 297.2495 342.4235 385.4419 403.9715 486.5210 579.2037 657.7834 677.0477 753.4769 760.2399 762.8238 831.9240 877.7955 878.9112 886.8386 889.3596 944.2246 958.7020 1034.6396 1044.5751 1045.6151 1120.1804 1124.2086 1136.9159 1142.2352 1150.0440 1225.8406 1240.3237 1244.0706 1277.5542 1287.4671 1299.7409 1308.6721 1361.4596 1362.7820 1392.2025 1393.5130 1395.0584 1457.0793 1469.2350 1477.0093 1479.2214 1479.3202 1479.6811 1487.6129 1489.4541 2977.9885 2980.6314 2986.8663 2996.3281 3002.7750 3005.5376 3038.6106 3045.2014 3064.8943 3071.7760 3074.2036 3083.1484 3084.3707 3086.3616 3092.1469 3166.7427 3.7723 3.0442 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