Gaussian 09 GINC-KIMIK2023 CBGUSER 000170235 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.59089999999992 0 1 AuxInfo=1/0/N:9,7,5,4,6,13,14,11,12,8,15,10,16,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;s11;s12;s13s14;s1s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18175.inp" -scrdir="/scratch/" chk=000170235.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170235 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 10 16 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 27 28 29 11 12 13 30 14 31 15 32 15 33 16 1.7726 1.421 1.3708 1.2488 1.5312 1.5279 1.0971 1.0972 1.5292 1.0971 1.0973 1.523 1.0971 1.097 1.5213 1.0962 1.096 1.0979 1.0962 1.0945 1.0947 1.0947 1.39 1.3899 1.3949 1.0863 1.3949 1.0857 1.3949 1.0868 1.3949 1.0851 1.4545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 2 2 2 6 6 25 7 7 7 27 27 28 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 3 2 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 16 16 3 15 15 116.8192 113.4319 108.9365 108.9875 109.2856 109.2354 106.747 113.4276 109.1515 108.8297 109.185 109.3014 106.7278 111.5163 110.1388 110.2051 109.5375 109.3851 105.8995 111.3674 109.7839 109.7822 109.1239 109.4275 107.2623 108.8595 111.6651 109.1283 107.7136 110.0357 109.4211 110.2383 110.9793 111.0208 108.0983 108.0732 108.3257 119.6607 119.6436 120.6956 119.6588 120.551 119.7902 119.6539 122.6137 117.7081 119.9918 118.4352 121.573 119.9976 117.3048 122.6963 120.0023 119.9663 120.0314 119.7061 121.2906 119.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 10 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 12 12 2 2 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 14 14 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 6 25 26 11 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 16 14 16 13 16 13 16 1 3 1 3 150.7974 32.004 -89.0917 -150.0009 30.089 -178.9817 -57.0025 59.1233 59.0633 -178.9575 -62.8317 -57.0542 64.925 -178.9492 -178.6609 59.5053 -56.9748 -56.9007 -178.7344 64.7855 59.5498 -62.284 -178.7641 -177.0307 -56.0606 61.6181 61.0088 -178.0211 -60.3424 -55.399 65.5711 -176.7502 -179.3606 -58.1192 61.0915 -57.1797 64.0617 -176.7277 58.4795 179.7209 -61.0684 -179.8623 -60.1287 60.4087 58.7822 178.5157 -60.9469 -58.3046 61.429 -178.0336 -179.9041 0.0776 0.0051 179.9867 179.9081 1.7405 -0.001 -178.1687 -0.0058 179.9865 -179.9877 0.0047 -0.0022 -179.6036 178.2545 -1.3469 0.0027 179.9745 -179.9894 -0.0176 0.0014 -179.9704 179.5805 -0.3913 179.9273 -0.0082 -0.1009 179.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7308 LenP2D= 23426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00368 0.00395 0.00399 0.00483 0.00539 0.01368 0.01910 0.01984 0.02153 0.02157 0.02158 0.02171 0.02187 0.02194 0.02217 0.02299 0.03481 0.03532 0.03558 0.03673 0.04820 0.04837 0.04871 0.04902 0.05457 0.05531 0.05543 0.05603 0.07191 0.08208 0.08351 0.08413 0.08424 0.09573 0.11356 0.12133 0.12219 0.12254 0.12270 0.13734 0.15218 0.16000 0.16000 0.16015 0.16016 0.16043 0.16153 0.21607 0.21905 0.21935 0.21944 0.22026 0.22120 0.22897 0.23512 0.24221 0.25033 0.25550 0.26355 0.29353 0.29545 0.29649 0.30121 0.30752 0.33344 0.33940 0.33988 0.33999 0.34000 0.34007 0.34018 0.34070 0.34116 0.34152 0.34241 0.34279 0.34289 0.34688 0.35189 0.35296 0.35404 0.35943 0.38899 0.41956 0.42639 0.43549 0.45952 0.46794 0.47647 0.50257 0.56135 0.84750 RFO step: Lambda=-8.38789424D-07. 1 2 3 0.00188480 0.00000330 0.00000000 0.00000104 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.65951 2.80232 2.62370 2.32774 2.92042 2.92290 2.09798 2.09783 2.92125 2.09730 2.09713 2.88888 2.09138 2.09132 2.91760 2.09611 2.09607 2.09620 2.09610 2.08880 2.09071 2.09063 2.68901 2.68703 2.64196 2.06679 2.65634 2.06547 2.70384 2.06860 2.68137 2.06619 2.77869 2.07018 1.96644 1.90435 1.90454 1.91420 1.91391 1.85716 1.97428 1.90868 1.90862 1.90619 1.90698 1.85531 1.95104 1.91936 1.91978 1.90214 1.90262 1.86684 1.96954 1.90610 1.90558 1.91174 1.91198 1.85539 1.87087 1.90478 1.90532 1.94037 1.94003 1.90180 1.94551 1.93762 1.93745 1.88097 1.88110 1.87841 2.01358 2.17372 2.09588 2.09312 2.06983 2.12024 2.08773 2.11343 2.08203 2.10384 2.10233 2.07701 2.10840 2.09439 2.08040 2.07740 2.04351 2.16228 2.05059 1.99044 2.24216 -3.13729 1.04271 -1.03422 -3.13722 0.00462 -3.13503 -1.00643 1.01859 1.01772 -3.13687 -1.11185 -1.00482 1.12378 -3.13439 -3.13523 1.03265 -1.01902 -1.01037 -3.12567 1.10584 1.02305 -1.09226 3.13925 -3.13971 -1.00907 1.01290 1.01348 -3.13907 -1.11710 -1.00922 1.12142 -3.13979 -3.13034 -1.04992 1.07197 -1.00508 1.07534 -3.08596 1.02673 3.10715 -1.05414 3.14100 -1.04494 1.04370 1.01353 3.11078 -1.08377 -1.01522 1.08203 -3.11252 -3.14065 0.00069 0.00070 -3.14114 3.14056 -0.00100 -0.00077 3.14085 -0.00027 -3.14149 3.14159 0.00036 0.00041 -3.14105 -3.14121 0.00051 -0.00009 -3.14144 3.14114 -0.00021 0.00002 3.14135 3.14148 -0.00037 3.13831 -0.00271 -0.00302 3.13914 -0.00028 0.00027 -0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00005 -0.00010 0.00000 -0.00008 0.00001 0.00017 0.00001 -0.00011 0.00004 -0.00003 -0.00016 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00006 -0.00006 -0.00004 0.00010 -0.00001 -0.00007 0.00008 -0.00003 0.00009 -0.00006 0.00000 0.00006 -0.00007 0.00004 -0.00004 0.00000 0.00017 -0.00020 0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00164 -0.00017 0.00001 -0.00010 0.00001 0.00000 0.00006 0.00005 0.00005 0.00006 0.00006 0.00004 0.00002 0.00003 0.00006 0.00008 0.00009 0.00008 0.00019 0.00001 0.00005 0.00005 0.00016 0.00006 0.00001 -0.00001 -0.00011 0.00009 0.00022 0.00005 0.00014 0.00004 0.00041 -0.00061 -0.00007 -0.00003 0.00006 0.00001 0.00004 -0.00001 -0.00006 0.00002 0.00003 0.00006 -0.00003 -0.00003 -0.00007 0.00000 -0.00007 -0.00002 -0.00001 0.00018 0.00013 -0.00009 -0.00001 0.00005 0.00003 -0.00013 -0.00028 -0.00001 -0.00011 0.00028 0.00036 -0.00025 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00006 -0.00003 -0.00018 0.00020 -0.00020 -0.00017 0.00036 -0.00011 -0.00054 0.00065 0.00009 0.00033 -0.00043 0.00009 0.00027 -0.00037 -0.00009 -0.00035 0.00043 0.00045 -0.00036 -0.00009 0.00047 0.00031 0.00068 -0.00229 -0.00207 -0.00041 -0.00035 -0.00036 -0.00035 -0.00030 -0.00031 -0.00036 -0.00030 -0.00031 0.00040 0.00048 0.00030 0.00032 0.00040 0.00022 0.00034 0.00042 0.00024 0.00025 0.00034 0.00013 0.00022 0.00031 0.00010 0.00024 0.00033 0.00012 0.00089 0.00086 0.00099 0.00083 0.00080 0.00093 0.00103 0.00100 0.00113 -0.00020 -0.00014 -0.00022 -0.00021 -0.00015 -0.00024 -0.00010 -0.00004 -0.00012 0.00005 0.00006 -0.00016 -0.00015 0.00001 0.00006 0.00023 0.00028 -0.00002 -0.00001 -0.00003 -0.00002 -0.00012 -0.00004 -0.00018 -0.00009 0.00013 0.00003 0.00012 0.00002 -0.00006 0.00006 -0.00014 -0.00003 -0.00008 0.00026 -0.00019 0.00015 -0.00070 0.00077 0.00012 0.00008 0.00003 0.00011 -0.00004 -0.00008 -0.00006 -0.00004 -0.00004 -0.00015 -0.00008 -0.00007 -0.00012 -0.00002 -0.00003 -0.00006 -0.00013 -0.00003 -0.00004 -0.00003 0.00011 -0.00006 -0.00024 0.00000 -0.00014 -0.00008 0.00023 0.00000 -0.00035 0.00010 -0.00025 0.00027 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00033 -0.00004 -0.00002 -0.00030 -0.00005 0.00006 0.00006 -0.00002 -0.00003 0.00003 0.00001 -0.00005 -0.00006 -0.00009 -0.00010 -0.00005 0.00013 0.00015 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00018 0.00011 0.00007 -0.00008 -0.00027 0.00034 0.00002 -0.00004 0.00002 -0.00012 0.00030 -0.00018 -0.00009 0.00024 -0.00015 0.00020 0.00000 -0.00020 0.00056 -0.00045 -0.00011 0.00145 0.00159 0.00152 -0.00060 -0.00034 0.00045 0.00042 0.00040 0.00037 0.00033 0.00031 0.00039 0.00036 0.00033 0.00064 0.00082 0.00078 0.00071 0.00089 0.00086 0.00070 0.00088 0.00085 -0.00013 -0.00007 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0.00000 -0.00001 0.00004 0.00005 -0.00009 -0.00021 -0.00007 0.00027 -0.00028 -0.00043 0.00071 -0.00009 -0.00058 0.00066 -0.00002 0.00063 -0.00061 0.00000 0.00051 -0.00051 0.00011 -0.00035 0.00024 0.00101 -0.00081 -0.00020 0.00192 0.00190 0.00220 -0.00289 -0.00241 0.00005 0.00006 0.00004 0.00002 0.00004 0.00001 0.00004 0.00005 0.00002 0.00104 0.00129 0.00108 0.00104 0.00129 0.00108 0.00105 0.00130 0.00109 0.00012 0.00027 -0.00003 0.00012 0.00027 -0.00003 0.00015 0.00030 0.00000 0.00145 0.00125 0.00162 0.00136 0.00115 0.00153 0.00143 0.00122 0.00160 -0.00017 -0.00011 -0.00023 -0.00021 -0.00015 -0.00027 -0.00006 0.00000 -0.00012 0.00002 0.00010 -0.00043 -0.00036 -0.00011 0.00017 0.00039 0.00067 0.00019 0.00004 0.00011 -0.00003 -0.00011 -0.00020 -0.00038 -0.00047 0.00009 -0.00001 0.00023 0.00013 -0.00013 -0.00002 -0.00004 0.00007 0.00009 0.00034 -0.00001 0.00023 3.65717 2.80293 2.62383 2.32773 2.92046 2.92300 2.09800 2.09780 2.92123 2.09732 2.09715 2.88877 2.09133 2.09128 2.91754 2.09617 2.09612 2.09622 2.09616 2.08878 2.09073 2.09065 2.68929 2.68703 2.64173 2.06678 2.65609 2.06548 2.70430 2.06866 2.68115 2.06633 2.77885 2.06984 1.96640 1.90434 1.90455 1.91424 1.91392 1.85715 1.97423 1.90869 1.90867 1.90622 1.90699 1.85526 1.95131 1.91932 1.91969 1.90182 1.90256 1.86708 1.96973 1.90600 1.90554 1.91181 1.91202 1.85521 1.87053 1.90468 1.90511 1.94060 1.94052 1.90170 1.94552 1.93762 1.93745 1.88101 1.88114 1.87832 2.01338 2.17365 2.09616 2.09285 2.06939 2.12095 2.08764 2.11285 2.08269 2.10382 2.10296 2.07640 2.10840 2.09490 2.07988 2.07751 2.04316 2.16252 2.05160 1.98963 2.24196 -3.13537 1.04462 -1.03201 -3.14011 0.00221 -3.13498 -1.00637 1.01862 1.01774 -3.13683 -1.11184 -1.00479 1.12383 -3.13437 -3.13419 1.03394 -1.01794 -1.00933 -3.12439 1.10692 1.02409 -1.09096 3.14034 -3.13959 -1.00880 1.01287 1.01360 -3.13880 -1.11713 -1.00907 1.12172 -3.13979 -3.12889 -1.04867 1.07359 -1.00372 1.07650 -3.08443 1.02816 3.10838 -1.05254 3.14083 -1.04505 1.04347 1.01332 3.11063 -1.08404 -1.01528 1.08203 -3.11264 -3.14063 0.00079 0.00027 -3.14150 3.14045 -0.00083 -0.00038 3.14152 -0.00008 -3.14145 -3.14149 0.00033 0.00030 -3.14125 3.14159 0.00004 0.00000 -3.14145 3.14137 -0.00008 -0.00011 3.14133 3.14144 -0.00030 3.13841 -0.00237 -0.00303 3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000049 0.007744 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039995e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 10 16 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 27 28 29 11 12 13 30 14 31 15 32 15 33 16 1.9365 1.4829 1.3884 1.2318 1.5454 1.5467 1.1102 1.1101 1.5459 1.1098 1.1098 1.5287 1.1067 1.1067 1.5439 1.1092 1.1092 1.1093 1.1092 1.1053 1.1064 1.1063 1.423 1.4219 1.3981 1.0937 1.4057 1.093 1.4308 1.0947 1.4189 1.0934 1.4704 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 2 2 2 6 6 25 7 7 7 27 27 28 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 3 2 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 16 16 3 15 15 118.6126 112.6686 109.1109 109.122 109.6755 109.6592 106.4074 113.1181 109.3594 109.356 109.2166 109.2617 106.3012 111.7864 109.9715 109.9953 108.9843 109.0121 106.9621 112.8463 109.2116 109.1817 109.5346 109.5487 106.3058 107.1932 109.136 109.1665 111.1749 111.1553 108.9653 111.4697 111.0175 111.008 107.7718 107.779 107.6248 115.3699 124.5448 120.0853 119.927 118.5923 121.4807 119.6181 121.0905 119.2914 120.5413 120.4547 119.004 120.8022 119.9997 119.1981 119.026 117.0844 123.8895 117.4902 114.0437 128.466 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 10 10 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 12 12 2 2 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 14 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 10 10 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 6 25 26 11 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 16 14 16 13 16 13 16 1 3 1 -179.7534 59.743 -59.2562 -179.7497 0.2648 -179.6241 -57.6643 58.3606 58.3108 -179.7293 -63.7044 -57.5721 64.3878 -179.5873 -179.6355 59.1662 -58.3857 -57.8897 -179.088 63.3601 58.6162 -62.5821 179.866 -179.8919 -57.8154 58.035 58.0682 -179.8552 -64.0049 -57.8239 64.2527 -179.897 -179.3553 -60.1558 61.4194 -57.5869 61.6126 -176.8123 58.8274 178.0268 -60.398 179.9658 -59.8706 59.7995 58.0711 178.2347 -62.0952 -58.1677 61.9959 -178.3341 -179.9461 0.0395 0.0402 -179.9743 179.9407 -0.0575 -0.0442 179.9576 -0.0153 -179.9942 -180.0004 0.0207 0.0236 -179.9691 180.0218 0.0292 -0.0053 -179.9913 179.9739 -0.0121 0.0011 179.986 179.9938 -0.0213 179.8121 -0.1551 -0.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:9,7,5,4,6,13,14,11,12,8,15,10,16,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;s11;s12;s13s14;s1s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699855 0.000000 2.625940 6.305640 0.000000 9.445294 3.757223 9.570377 0.000000 10.899896 4.952485 10.871221 1.531227 0.000000 8.639496 2.395382 8.460017 1.527920 2.557324 0.000000 11.824206 6.280858 12.025410 2.558327 1.529195 3.925894 0.000000 7.208256 1.420979 7.221672 2.522111 3.902161 1.523007 5.080288 0.000000 13.251806 7.471542 13.314159 3.899383 2.519527 5.076474 1.521305 6.386676 0.000000 5.373504 1.370752 4.961316 4.843590 6.134978 3.614050 7.385990 2.378183 8.644621 0.000000 5.231779 2.386781 4.153244 5.941315 7.097783 4.598543 8.427277 3.606731 9.594472 1.389973 0.000000 4.478765 2.386552 4.746845 5.172234 6.618900 4.251761 7.681209 2.775410 9.062877 1.389949 2.415876 0.000000 4.105147 3.658636 2.759122 7.112801 8.337093 5.863512 9.600959 4.742202 10.820540 2.407639 1.394927 2.789818 0.000000 3.088589 3.658402 3.591131 6.484044 7.933252 5.595570 8.953090 4.145076 10.351972 2.407521 2.789682 1.394884 2.416078 0.000000 2.817080 4.150747 2.331563 7.345934 8.705459 6.281870 9.835981 4.957251 11.164114 2.779995 2.415936 2.416031 1.394871 1.394943 0.000000 1.772641 5.605221 1.248760 8.722693 10.094917 7.709465 11.179833 6.374466 12.526592 4.234470 3.746566 3.747157 2.467367 2.468238 1.454475 0.000000 9.514666 4.044628 9.859720 1.097082 2.153730 2.155316 2.788330 2.733906 4.176498 5.103439 6.331505 5.241503 7.465001 6.565784 7.565446 8.928563 0.000000 9.076881 4.050877 9.330540 1.097164 2.154447 2.154732 2.773580 2.754179 4.198301 4.905910 5.995179 5.063235 7.037274 6.262210 7.152534 8.455652 1.760974 0.000000 11.002596 5.072770 10.773082 2.156523 1.097120 2.775008 2.155172 4.194991 2.762428 6.206307 7.002433 6.825765 8.236148 8.086374 8.718418 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22399 0.97487 1.00959 1.09527 0.89858 1.80052 1.78730 1.80024 0.22716 0.22818 0.22764 0.89843 0.72914 0.88954 0.91457 0.62325 0.93488 1.13221 0.85946 0.93861 0.88924 0.99601 1.18358 1.29465 0.15466 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AuxInfo=1/0/N:9,7,5,4,6,13,14,11,12,8,15,10,16,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;s11;s12;s13s14;s1s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.806763 0.000000 2.733064 6.469417 0.000000 9.814015 3.820502 10.087978 0.000000 11.301758 4.997385 11.420545 1.545419 0.000000 8.909444 2.424110 8.861073 1.546729 2.573552 0.000000 12.308431 6.354245 12.667265 2.579528 1.545857 3.958614 0.000000 7.409060 1.482926 7.541901 2.546481 3.929349 1.528731 5.126009 0.000000 13.764544 7.571385 13.987021 3.957647 2.574239 5.147763 1.543929 6.467218 0.000000 5.446071 1.388404 5.128513 5.000903 6.293288 3.733209 7.575436 2.469552 8.862709 0.000000 5.321784 2.376020 4.301687 6.192707 7.353398 4.787184 8.729646 3.745665 9.923328 1.422965 0.000000 4.503807 2.487659 4.889663 5.368980 6.821579 4.406668 7.917340 2.907793 9.325645 1.421917 2.464799 0.000000 4.210636 3.668101 2.904636 7.428712 8.664905 6.091357 9.994441 4.910002 11.239089 2.442218 1.398068 2.833308 0.000000 3.107259 3.745514 3.709084 6.766019 8.226439 5.804017 9.302428 4.312669 10.723630 2.444056 2.829958 1.405676 2.455746 0.000000 2.869254 4.220491 2.435733 7.694302 9.069626 6.538871 10.269594 5.156186 11.621754 2.835059 2.456589 2.456005 1.430812 1.418917 0.000000 1.936531 5.686852 1.231788 9.141598 10.532484 8.007868 11.711628 6.611791 13.079004 4.303733 3.770514 3.827358 2.474907 2.549937 1.470417 0.000000 9.684197 4.134836 10.141655 1.110206 2.178149 2.186609 2.807898 2.778493 4.244872 5.175259 6.436710 5.356906 7.594523 6.713223 7.731798 9.145659 0.000000 9.695305 4.131216 10.143119 1.110121 2.178230 2.186335 2.802229 2.783957 4.242332 5.175585 6.430620 5.367309 7.591283 6.723680 7.735760 9.150267 1.777972 0.000000 11.572682 5.106841 11.531922 2.181104 1.109845 2.798568 2.179636 4.220857 2.801513 6.438027 7.389354 7.091928 8.729882 8.486902 9.236671 10.700687 3.094752 2.536070 0.000000 11.565741 5.115371 11.535379 2.180993 1.109755 2.803979 2.180155 4.220554 2.800263 6.442573 7.400783 7.086905 8.738290 8.481424 9.237476 10.700732 2.531202 3.094664 1.776156 0.000000 9.231919 2.632138 8.988633 2.187811 2.819054 1.106713 4.258348 2.159304 5.281093 3.958469 4.830831 4.797440 6.170132 6.149868 6.752416 8.211147 3.103619 2.540691 2.588412 3.148795 0.000000 9.229613 2.642895 8.994001 2.188091 2.813275 1.106679 4.258541 2.159637 5.277125 3.964790 4.843764 4.794744 6.179939 6.147456 6.755613 8.213895 2.546488 3.103623 3.130669 2.587971 1.778814 0.000000 12.200496 6.545834 12.706721 2.805308 2.179101 4.248009 1.109211 5.241954 2.181589 7.688763 8.902192 7.905104 10.115643 9.259865 10.294148 11.711056 2.576289 3.121687 3.093820 2.534907 4.791967 4.453942 0.000000 12.208828 6.539620 12.704545 2.806553 2.178699 4.244706 1.109192 5.243221 2.181757 7.685734 8.893075 7.911043 10.108987 9.266401 10.294546 11.712219 3.133297 2.571517 2.532137 3.093863 4.443762 4.789241 1.775252 0.000000 7.207469 2.123203 7.566532 2.814520 4.255207 2.189188 5.284143 1.109259 6.686738 2.757522 4.079617 2.857184 5.103229 4.199535 5.168775 6.575532 3.142272 2.593621 4.447493 4.789623 2.525340 3.093818 5.460890 5.165108 0.000000 7.200078 2.123555 7.562319 2.824342 4.257840 2.188901 5.294752 1.109208 6.691902 2.754586 4.080457 2.847441 5.102020 4.190599 5.163558 6.570126 2.598834 3.166574 4.791896 4.439539 3.093041 2.517466 5.175016 5.481546 1.805698 0.000000 14.496792 8.507192 14.862892 4.776604 3.537538 6.088619 2.203350 7.321216 1.105347 9.758759 10.875681 10.120133 12.164630 11.503255 12.470380 13.914303 4.933253 4.928915 3.817564 3.816616 6.269396 6.267915 2.528454 2.529270 7.465158 7.474030 0.000000 14.024225 7.685509 14.118565 4.281959 2.841707 5.304713 2.198407 6.687038 1.106355 9.006604 9.992142 9.562817 11.330824 10.962143 11.792126 13.254135 4.811004 4.468090 2.615951 3.163004 5.204311 5.494603 3.108235 2.547579 6.847036 7.079978 1.786712 0.000000 14.016043 7.689618 14.119389 4.280294 2.840988 5.306206 2.198253 6.685017 1.106312 9.008057 9.999033 9.556916 11.335571 10.955639 11.790695 13.252035 4.465510 4.807179 3.164600 2.613871 5.505096 5.201836 2.547861 3.108244 7.073280 6.843076 1.786759 1.785818 0.000000 6.323038 2.558230 4.986320 6.274743 7.255381 4.768785 8.714782 4.039534 9.785193 2.170395 1.093699 3.445324 2.178936 3.923319 3.457938 4.653006 6.626497 6.614228 7.190454 7.209156 4.662165 4.681877 8.970028 8.954923 4.506358 4.510642 10.791233 9.780484 9.793012 0.000000 5.046089 2.781385 5.840059 4.801201 6.320741 4.121279 7.264152 2.601954 8.732682 2.195812 3.461949 1.092998 3.926258 2.161930 3.439570 4.708361 4.679716 4.698157 6.688782 6.677203 4.648385 4.639596 7.179681 7.192316 2.367876 2.352792 9.450735 9.037750 9.026826 4.354418 0.000000 4.571654 4.543944 2.582588 8.355619 9.518812 6.955346 10.898106 5.877372 12.086247 3.439372 2.168930 3.927866 1.094656 3.443003 2.182739 2.654479 8.561716 8.555181 9.525676 9.537823 6.952883 6.965733 11.054658 11.044557 6.109037 6.109485 13.043884 12.134029 12.141982 2.524068 5.020763 0.000000 2.584451 4.648533 4.016624 7.285143 8.796421 6.499251 9.747018 4.973345 11.219741 3.437318 3.923303 2.169870 3.445094 1.093383 2.173125 2.784945 7.134350 7.150127 9.121648 9.110992 6.914229 6.907742 9.629977 9.641947 4.731968 4.720637 11.927925 11.511816 11.500908 5.016700 2.487120 4.342718 0.000000 1.7639437 0.1051259 0.0995894 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7192 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.68D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1114.72684175721 -1114.40092295710 0.325918800105 -1114.91006667220 -0.509143715095 -1115.09258744172 -0.182520769523 -1115.12388218531 -0.031294743587 -1115.12827475151 -0.004392566205 -1115.12947139942 -0.001196647911 -1115.12958308288 -0.000111683456 -1115.12960093040 -0.000017847521 -1115.12959309067 0.000007839731 -1115.12958801910 0.000005071573 -1115.12959378926 -0.000005770161 -1115.12959385661 -0.000000067354 -1115.12959392788 -0.000000071264 -1115.12959393179 -0.000000003910 -1115.12959393184 -0.000000000058 -1115.12959393185 -0.000000000006 -1115.12959393184 0.000000000014 -1115.12959393 18 1.111541104898e+03 -4.792045665684e+03 1.478796050016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33186934e+00 3.76062164e-01 3.29476838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007904066 0.035068535 0.008769074 0.006216484 -0.033127411 -0.006919006 0.011858445 0.006622373 -0.001290174 -0.000809622 -0.000266422 -0.000187601 0.004570210 0.002078272 0.001245032 -0.000696526 -0.004473235 0.002737948 0.001957463 -0.003436459 0.000722836 -0.026483807 0.012109613 0.000104174 -0.004969295 0.002927027 -0.001224294 -0.011702262 0.004108054 0.006668970 0.009744392 -0.016752662 -0.005185283 0.011526820 0.022335207 0.003873381 -0.006833550 -0.020485501 -0.003304288 -0.016593072 0.007794429 0.007433218 0.007885122 0.029136123 0.006471035 0.007521125 -0.057641948 -0.020685953 -0.000777563 0.005057145 0.006781676 0.001959914 0.006460002 -0.005286240 0.000003066 -0.004780008 -0.006505610 -0.002822264 -0.005656386 0.004915145 0.002096941 -0.002194045 -0.006106039 -0.001873353 -0.004128440 0.005323920 0.001023915 0.005178096 0.006278126 0.002869998 0.005796663 -0.004812861 0.005460514 0.005656020 -0.003086262 -0.001813773 0.006809737 0.006627632 -0.007112804 0.003293557 -0.001219896 -0.000807071 -0.004401835 -0.005843392 -0.002553384 -0.004887123 0.004667294 -0.004076025 -0.003908942 -0.000226287 -0.005614768 0.001114779 0.001669486 0.006103379 0.000413491 -0.002032399 0.006837286 0.004181293 -0.000373361 0.057641948 0.010815336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.15275965357 -1115.15278631501 -0.000026661437 -1115.15278192580 0.000004389210 -1115.15278719064 -0.000005264839 -1115.15278748459 -0.000000293956 -1115.15278749275 -0.000000008157 -1115.15278749634 -0.000000003596 -1115.15278749649 -0.000000000142 -1115.15278749655 -0.000000000067 -1115.15278749656 -0.000000000002 -1115.15278750 10 1.110498633947e+03 -4.742685297114e+03 1.454775460243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.683892 -18.817654 -18.796328 -10.040601 -9.996189 -9.972948 -9.945629 -9.937867 -9.936532 -9.932242 -9.928480 -9.911870 -9.908494 -9.899832 -9.898334 -9.887157 -9.162666 -6.986939 -6.976157 -6.974914 -1.000230 -0.994941 -0.807032 -0.752332 -0.742678 -0.718723 -0.707644 -0.696669 -0.656365 -0.605146 -0.587979 -0.568961 -0.541188 -0.525748 -0.521965 -0.496738 -0.457909 -0.453635 -0.437782 -0.424785 -0.421212 -0.403590 -0.397266 -0.395731 -0.386265 -0.386020 -0.375922 -0.361834 -0.361417 -0.359144 -0.336551 -0.331419 -0.322371 -0.303776 -0.302468 -0.297346 -0.295365 -0.286131 -0.286063 -0.264222 -0.263692 -0.254385 -0.245865 -0.223546 -0.107440 -0.062416 -0.031549 -0.012152 0.030321 0.064063 0.071667 0.079903 0.089344 0.093288 0.100471 0.125786 0.126952 0.129552 0.133166 0.136310 0.140451 0.143155 0.158326 0.162489 0.169952 0.171781 0.179662 0.181429 0.187773 0.191255 0.197356 0.201309 0.205175 0.223944 0.228595 0.236143 0.241730 0.244756 0.262753 0.263934 0.266371 0.270202 0.286649 0.290147 0.300315 0.302046 0.311826 0.318316 0.327673 0.328646 0.329249 0.336294 0.341739 0.359339 0.365739 0.374936 0.375755 0.380642 0.392208 0.402772 0.405501 0.417605 0.423303 0.430863 0.438821 0.441210 0.474802 0.479160 0.479844 0.486468 0.510835 0.520100 0.527843 0.544081 0.581641 0.599472 0.608410 0.625697 0.644429 0.661278 0.677420 0.693942 0.718332 0.758387 0.780826 0.796994 0.812273 0.818583 0.824580 0.846369 0.888622 0.892557 0.902433 0.923786 0.929321 0.944407 0.978793 0.981416 0.983184 0.984555 1.026211 1.031432 1.064484 1.076468 1.076835 1.085779 1.112141 1.127880 1.139542 1.144980 1.146670 1.169636 1.174775 1.189186 1.224003 1.267706 1.336694 1.348899 1.446074 1.489757 1.642167 1.779128 5.892669 5.934413 5.946034 8.790194 22.238896 22.454389 22.469558 22.534972 22.542065 22.548804 22.588848 22.625862 22.633251 22.659844 22.665868 22.695678 22.749986 41.500331 41.539548 217.681599 137.016911 29.115713 29.116145 15.956595 15.956843 15.958607 15.954340 15.954277 15.954808 15.954276 15.954110 15.956886 15.958335 15.958355 15.958854 15.957695 21.398312 20.481244 20.496001 20.497017 2.705723 2.538513 1.565688 1.788236 2.218425 1.721892 1.631483 1.734011 1.547856 1.617306 1.609751 1.619891 1.328276 1.276910 1.388932 1.730872 0.959508 1.505021 2.051695 0.936482 1.287818 1.196734 1.494459 1.327058 1.189148 1.804215 1.507920 1.389249 1.416086 1.189246 1.549938 1.113485 1.219470 1.295287 1.912688 1.341648 1.230358 1.098079 1.414620 2.351509 2.222132 1.292766 2.569441 1.804171 1.948246 1.400126 2.832584 1.937345 2.072874 1.063876 1.174838 1.016957 1.857942 1.184563 1.142903 1.217390 1.269709 1.377296 1.287784 1.382623 1.128700 1.368519 1.329584 1.427947 0.862596 1.274406 1.134326 1.519788 1.405445 0.995617 1.299115 1.548745 1.414707 1.628903 1.556389 1.635255 1.309857 1.576988 1.772724 1.242984 1.595291 1.228513 1.113271 1.305840 1.219397 1.446191 1.311731 1.820751 1.800783 1.305449 1.292914 1.873615 1.722929 1.879897 2.253831 1.461973 1.868533 1.458072 1.536051 2.128994 2.322058 1.455808 2.413240 2.295574 2.495163 1.401122 2.382320 2.520108 1.506682 2.505646 2.380825 1.228732 2.919378 1.891878 2.314233 3.351761 2.308063 2.428612 2.344251 2.629501 3.130653 2.493086 2.280413 2.764226 2.893251 2.406894 2.766428 2.803623 2.813719 2.861793 2.918735 2.812892 2.869212 2.957330 2.952233 2.904240 3.036648 2.412649 3.079491 3.057426 3.045698 3.034146 2.477565 2.598393 2.649584 3.110078 3.304367 2.576208 2.547584 2.915498 2.815588 2.811509 2.554993 2.847980 2.645681 2.691333 2.812166 2.728264 2.920860 2.880003 5.121377 5.342207 16.521715 16.573106 16.518399 34.825297 57.411074 57.407008 57.411711 57.408130 57.405143 57.405175 57.407116 57.390682 57.392589 57.380180 57.370243 57.398851 57.382135 105.844421 105.841969 561.868467 1.110498633947D+03 PT1963S Wed Sep 6 22:07:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.007018 -0.231793 -0.156932 -0.367543 -0.353929 -0.412857 -0.368940 -0.338321 -0.697528 0.379333 -0.371112 -0.358545 -0.346968 -0.342813 0.461179 -0.246124 0.192710 0.192598 0.196397 0.193359 0.216387 0.220374 0.200069 0.202183 0.214194 0.214061 0.219934 0.212944 0.212706 0.265675 0.264054 0.283510 0.258756 0.00000 -9.97295 -9.94563 -9.93787 -9.93653 -9.93224 -9.92848 -9.91187 -9.90849 -9.89983 -9.89833 -9.88716 -9.16267 -6.98694 -6.97616 -6.97491 -1.00023 -0.99494 -0.80703 -0.75233 -0.74268 -0.71872 -0.70764 -0.69667 -0.65637 -0.60515 -0.58798 -0.56896 -0.54119 -0.52575 -0.52196 -0.49674 -0.45791 -0.45363 -0.43778 -0.42478 -0.42121 -0.40359 -0.39727 -0.39573 -0.38626 -0.38602 -0.37592 -0.36183 -0.36142 -0.35914 -0.33655 -0.33142 -0.32237 -0.30378 -0.30247 -0.29735 -0.29536 -0.28613 -0.28606 -0.26422 -0.26369 -0.25438 -0.24587 -0.22355 -0.10744 -0.06242 -0.03155 -0.01215 0.03032 0.06406 0.07167 0.07990 0.08934 0.09329 0.10047 0.12579 0.12695 0.12955 0.13317 0.13631 0.14045 0.14316 0.15833 0.16249 0.16995 0.17178 0.17966 0.18143 0.18777 0.19125 0.19736 0.20131 0.20517 0.22394 0.22859 0.23614 0.24173 0.24476 0.26275 0.26393 0.26637 0.27020 0.28665 0.29015 0.30032 0.30205 0.31183 0.31832 0.32767 0.32865 0.32925 0.33629 0.34174 0.35934 0.36574 0.37494 0.37576 0.38064 0.39221 0.40277 0.40550 0.41761 0.42330 0.43086 0.43882 0.44121 0.47480 0.47916 0.47984 0.48647 0.51083 0.52010 0.52784 0.54408 0.58164 0.59947 0.60841 0.62570 0.64443 0.66128 0.67742 0.69394 0.71833 0.75839 0.78083 0.79699 0.81227 0.81858 0.82458 0.84637 0.88862 0.89256 0.90243 0.92379 0.92932 0.94441 0.97879 0.98142 0.98318 0.98456 1.02621 1.03143 1.06448 1.07647 1.07684 1.08578 1.11214 1.12788 1.13954 1.14498 1.14667 1.16964 1.17477 1.18919 1.22400 1.26771 1.33669 1.34890 1.44607 1.48976 1.64217 1.77913 5.89267 5.93441 5.94603 8.79019 22.23890 22.45439 22.46956 22.53497 22.54207 22.54880 22.58885 22.62586 22.63325 22.65984 22.66587 22.69568 22.74999 41.50033 41.53955 217.68160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22400 0.97481 1.01066 1.08666 0.92109 1.80066 1.78678 1.79955 0.22778 0.22922 0.22847 0.89272 0.71075 0.87199 0.96007 0.69278 0.96900 1.13234 0.85933 0.94664 0.90616 0.97844 1.16636 1.28316 0.17075 0.35276 0.45083 1.13257 0.85907 0.98599 0.84826 1.19079 1.14410 1.02702 0.28378 0.29166 0.35520 1.17430 0.81425 0.72308 0.62082 0.85859 0.87832 0.91695 0.05770 0.13917 0.17771 1.17431 0.81424 0.72509 0.61371 0.85394 0.88024 0.91645 0.03837 0.13486 0.19719 1.17427 0.81418 0.72384 0.62641 0.84638 0.88927 0.93426 0.04449 0.13566 0.21472 1.17431 0.81428 0.72428 0.60853 0.85345 0.87988 0.91639 0.04516 0.14616 0.19244 1.17443 0.81410 0.74663 0.63526 0.80112 0.81554 0.96075 0.06082 0.11051 0.20405 1.17426 0.81436 0.72488 0.68522 0.87683 0.90664 0.91660 0.15533 0.20945 0.22922 1.17450 0.81401 0.78326 0.29818 0.78402 0.94936 0.78653 -0.06639 -0.06675 0.17774 1.17434 0.81409 0.74933 0.55832 0.91472 0.92711 0.78974 0.03116 0.16649 0.23789 1.17430 0.81414 0.74742 0.52801 0.93191 0.90581 0.80585 0.04850 0.10785 0.26965 1.17442 0.81402 0.75781 0.55598 0.94018 0.92017 0.73789 0.12874 0.09905 0.21340 1.17442 0.81393 0.75525 0.57758 0.91887 0.94622 0.73146 0.02914 0.13760 0.21186 1.17431 0.81403 0.75258 0.40249 0.86937 0.91807 0.83778 -0.21663 -0.18896 0.22200 1.17479 0.81374 0.78721 0.61005 0.91137 0.78157 0.70840 0.10942 0.10197 0.18854 0.51307 0.29728 0.51308 0.29694 0.51317 0.29511 0.51320 0.29488 0.51130 0.27047 0.51142 0.27054 0.51397 0.29051 0.51397 0.29042 0.51408 0.26957 0.51415 0.26986 0.51112 0.27053 0.51075 0.27829 0.51077 0.27829 0.51021 0.22725 0.51533 0.22636 0.51066 0.21683 0.50875 0.22694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.130838 -0.246775 -0.118447 -0.360898 -0.348418 -0.403480 -0.354875 -0.323208 -0.692796 0.365546 -0.363205 -0.333446 -0.341659 -0.296336 0.414960 -0.187065 0.189649 0.189974 0.191724 0.191915 0.218229 0.218044 0.195526 0.195605 0.216358 0.215991 0.218353 0.210958 0.210944 0.262543 0.258306 0.272508 0.264313 0.00000 -2.93341390e+00 1.01774444e-01 -1.03062293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4560 0.2587 -0.2620 7.4651 -138.1768 -101.4756 -104.2855 -6.3250 -3.0529 0.3819 -23.5308 13.1704 10.3605 -6.3250 -3.0529 0.3819 -356.3021 -51.2312 -24.1746 -18.8220 -33.8978 -25.8377 -23.8459 -14.3092 -9.7714 -0.2391 -14427.8904 -762.7523 -207.9297 -274.9285 -414.9355 -178.6923 -67.6144 -295.0164 -78.0165 -2297.3274 -2126.8403 -169.4684 -48.7435 -110.0711 -48.4755 0 -1115.1527875 5.292E-9 9.057E-5 -17.4946054,9.7918382,7.7027672,-4.7024868,-2.2697603,0.2839424 C01 [X(C13H17Cl1O2)] -2.9334139 0.1017744 -0.1030623 @ -0.000177932 -0.000232388 -0.000053336 0.000168293 -0.000267456 -0.000084885 -0.000073475 -0.000004773 -0.000008454 -0.000018348 0.000021605 -0.000006329 -0.000005137 0.000006805 0.000009242 0.000060449 -0.000057993 -0.000009942 -0.000029788 -0.000056746 -0.000018030 -0.000269213 0.000264330 0.000073921 0.000003021 0.000029553 0.000005324 -0.000034489 0.000176845 -0.000005565 0.000209760 -0.000131156 0.000015750 0.000100944 0.000023861 -0.000004466 -0.000201785 -0.000200716 -0.000052669 -0.000086692 -0.000131530 -0.000020955 -0.000003302 0.000355649 0.000075315 0.000233613 0.000138642 0.000047850 0.000001951 -0.000000192 -0.000006327 -0.000005421 -0.000012089 0.000008814 0.000001432 -0.000001069 0.000002544 -0.000000880 -0.000000071 -0.000007668 0.000019088 0.000030533 0.000007944 -0.000003488 0.000021673 -0.000001183 0.000010107 0.000010735 0.000003688 0.000006213 0.000010261 0.000006360 0.000034664 -0.000016144 0.000006965 0.000049495 -0.000007890 -0.000002643 0.000008793 -0.000006764 -0.000001762 -0.000000047 -0.000004210 0.000004406 0.000000942 -0.000004564 -0.000009112 -0.000064103 0.000029888 0.000002974 -0.000063360 -0.000038518 0.000010171 0.000056935 0.000038041 0.000009938 0.000071761 0.000015848 0.000002117 223.59089999999992 AuxInfo=1/0/N:9,7,5,4,6,13,14,11,12,8,15,10,16,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;s11;s12;s13s14;s1s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000170235 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:9,7,5,4,6,13,14,11,12,8,15,10,16,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;s11;s12;s13s14;s1s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18830.inp" -scrdir="/scratch/" chk=000170235-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 000170235 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000116 0.063600 0.022922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.444949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.2584044840 202 464 202 64 64 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:9,7,5,4,6,13,14,11,12,8,15,10,16,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;s11;s12;s13s14;s1s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.806763 0.000000 2.733065 6.469417 0.000000 9.814015 3.820503 10.087978 0.000000 11.301757 4.997385 11.420545 1.545420 0.000000 8.909444 2.424110 8.861073 1.546730 2.573553 0.000000 12.308431 6.354246 12.667266 2.579528 1.545858 3.958615 0.000000 7.409060 1.482926 7.541901 2.546481 3.929349 1.528730 5.126010 0.000000 13.764543 7.571385 13.987021 3.957647 2.574239 5.147763 1.543928 6.467217 0.000000 5.446071 1.388403 5.128513 5.000902 6.293288 3.733208 7.575436 2.469552 8.862709 0.000000 5.321784 2.376020 4.301688 6.192707 7.353397 4.787183 8.729647 3.745665 9.923328 1.422965 0.000000 4.503807 2.487659 4.889663 5.368980 6.821579 4.406667 7.917340 2.907793 9.325645 1.421918 2.464799 0.000000 4.210636 3.668100 2.904637 7.428711 8.664904 6.091356 9.994441 4.910001 11.239088 2.442218 1.398067 2.833308 0.000000 3.107259 3.745514 3.709085 6.766019 8.226439 5.804016 9.302428 4.312669 10.723629 2.444056 2.829958 1.405675 2.455746 0.000000 2.869254 4.220490 2.435734 7.694301 9.069625 6.538870 10.269593 5.156186 11.621753 2.835059 2.456589 2.456005 1.430812 1.418917 0.000000 1.936532 5.686852 1.231789 9.141597 10.532484 8.007867 11.711627 6.611791 13.079003 4.303732 3.770513 3.827358 2.474907 2.549937 1.470417 0.000000 9.684197 4.134837 10.141656 1.110205 2.178149 2.186609 2.807898 2.778493 4.244871 5.175259 6.436710 5.356906 7.594523 6.713223 7.731798 9.145658 0.000000 9.695306 4.131217 10.143120 1.110121 2.178229 2.186336 2.802229 2.783957 4.242331 5.175586 6.430620 5.367310 7.591283 6.723680 7.735760 9.150267 1.777972 0.000000 11.572682 5.106841 11.531922 2.181104 1.109845 2.798568 2.179637 4.220857 2.801513 6.438027 7.389354 7.091928 8.729882 8.486901 9.236671 10.700686 3.094752 2.536069 0.000000 11.565741 5.115372 11.535379 2.180994 1.109755 2.803979 2.180155 4.220555 2.800262 6.442573 7.400783 7.086905 8.738290 8.481424 9.237476 10.700732 2.531202 3.094664 1.776156 0.000000 9.231919 2.632138 8.988633 2.187811 2.819054 1.106714 4.258349 2.159303 5.281093 3.958468 4.830830 4.797440 6.170132 6.149867 6.752415 8.211146 3.103619 2.540691 2.588413 3.148796 0.000000 9.229613 2.642895 8.994001 2.188090 2.813274 1.106678 4.258541 2.159636 5.277125 3.964789 4.843764 4.794744 6.179939 6.147456 6.755612 8.213894 2.546488 3.103623 3.130669 2.587971 1.778814 0.000000 12.200496 6.545835 12.706722 2.805309 2.179102 4.248010 1.109211 5.241955 2.181589 7.688763 8.902193 7.905104 10.115643 9.259865 10.294148 11.711056 2.576290 3.121687 3.093820 2.534908 4.791968 4.453942 0.000000 12.208829 6.539620 12.704546 2.806553 2.178700 4.244707 1.109192 5.243222 2.181756 7.685735 8.893076 7.911044 10.108987 9.266401 10.294546 11.712219 3.133297 2.571517 2.532138 3.093863 4.443763 4.789241 1.775252 0.000000 7.207470 2.123203 7.566532 2.814519 4.255206 2.189187 5.284143 1.109259 6.686737 2.757522 4.079617 2.857184 5.103229 4.199535 5.168774 6.575532 3.142272 2.593621 4.447493 4.789623 2.525339 3.093818 5.460891 5.165108 0.000000 7.200078 2.123555 7.562319 2.824342 4.257840 2.188901 5.294753 1.109208 6.691901 2.754586 4.080457 2.847441 5.102019 4.190598 5.163557 6.570125 2.598834 3.166575 4.791897 4.439539 3.093041 2.517465 5.175017 5.481547 1.805699 0.000000 14.496792 8.507192 14.862892 4.776605 3.537538 6.088620 2.203350 7.321216 1.105347 9.758759 10.875681 10.120133 12.164629 11.503255 12.470380 13.914303 4.933253 4.928914 3.817564 3.816616 6.269396 6.267915 2.528454 2.529269 7.465158 7.474030 0.000000 14.024225 7.685509 14.118565 4.281959 2.841707 5.304713 2.198406 6.687038 1.106356 9.006603 9.992142 9.562817 11.330823 10.962142 11.792125 13.254134 4.811003 4.468090 2.615950 3.163004 5.204311 5.494602 3.108235 2.547579 6.847036 7.079978 1.786712 0.000000 14.016043 7.689619 14.119389 4.280294 2.840988 5.306206 2.198254 6.685017 1.106312 9.008056 9.999033 9.556916 11.335571 10.955639 11.790695 13.252035 4.465509 4.807179 3.164600 2.613870 5.505096 5.201836 2.547861 3.108244 7.073280 6.843076 1.786760 1.785818 0.000000 6.323038 2.558229 4.986320 6.274743 7.255381 4.768785 8.714782 4.039533 9.785193 2.170394 1.093699 3.445324 2.178936 3.923318 3.457938 4.653006 6.626497 6.614228 7.190454 7.209157 4.662165 4.681877 8.970028 8.954923 4.506358 4.510642 10.791233 9.780484 9.793012 0.000000 5.046089 2.781385 5.840059 4.801201 6.320741 4.121278 7.264152 2.601954 8.732681 2.195812 3.461949 1.092997 3.926258 2.161929 3.439570 4.708361 4.679716 4.698157 6.688782 6.677203 4.648384 4.639596 7.179681 7.192317 2.367876 2.352792 9.450735 9.037750 9.026826 4.354417 0.000000 4.571654 4.543944 2.582588 8.355619 9.518812 6.955345 10.898106 5.877372 12.086247 3.439372 2.168930 3.927866 1.094657 3.443003 2.182740 2.654479 8.561716 8.555182 9.525676 9.537823 6.952883 6.965732 11.054658 11.044557 6.109037 6.109485 13.043884 12.134028 12.141982 2.524068 5.020762 0.000000 2.584451 4.648533 4.016625 7.285143 8.796421 6.499251 9.747019 4.973345 11.219741 3.437318 3.923302 2.169870 3.445094 1.093383 2.173124 2.784945 7.134351 7.150128 9.121649 9.110992 6.914228 6.907741 9.629977 9.641948 4.731969 4.720637 11.927925 11.511816 11.500908 5.016700 2.487121 4.342718 0.000000 C13H17ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:9,7,5,4,6,13,14,11,12,8,15,10,16,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;s11;s12;s13s14;s1s3s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7639432 0.1051259 0.0995894 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= 9045 NPrTT= 44937 LenC2= 7192 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.68D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1114.80034185300 -1114.55580752551 0.244534327492 -1114.93928084786 -0.383473322348 -1115.07732219011 -0.138041342258 -1115.14055632242 -0.063234132302 -1115.14997936691 -0.009423044498 -1115.15239536948 -0.002416002566 -1115.15267160571 -0.000276236231 -1115.15271251690 -0.000040911183 -1115.15267146277 0.000041054122 -1115.15267037962 0.000001083151 -1115.15267188327 -0.000001503645 -1115.15267183538 0.000000047891 -1115.15267189613 -0.000000060749 -1115.15267189813 -0.000000002002 -1115.15267189875 -0.000000000622 -1115.15267189879 -0.000000000046 -1115.15267189882 -0.000000000022 -1115.15267190 18 1.110498885780e+03 -4.742685549418e+03 1.454775587256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389216. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 6.03D+02 2.08D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 3.19D+02 3.92D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 8.26D-01 1.11D-01. 98 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 8.01D-04 4.77D-03. 59 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 3.16D-07 5.51D-05. 11 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 1.08D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 2.09D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.424 7.580 155.317 0.066 -0.111 87.535 441.056 6.547 329.356 0.174 -0.480 142.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564.800S Wed Sep 6 22:14:22 2017 -100.68390 -18.81764 -18.79633 -10.04060 -9.99618 -9.97294 -9.94562 -9.93786 -9.93653 -9.93224 -9.92847 -9.91187 -9.90849 -9.89983 -9.89833 -9.88716 -9.16267 -6.98695 -6.97616 -6.97492 -1.00023 -0.99494 -0.80703 -0.75233 -0.74268 -0.71872 -0.70764 -0.69667 -0.65636 -0.60514 -0.58797 -0.56896 -0.54119 -0.52575 -0.52196 -0.49674 -0.45791 -0.45363 -0.43778 -0.42478 -0.42121 -0.40359 -0.39727 -0.39573 -0.38626 -0.38602 -0.37592 -0.36183 -0.36142 -0.35914 -0.33655 -0.33142 -0.32237 -0.30378 -0.30246 -0.29735 -0.29536 -0.28613 -0.28606 -0.26422 -0.26369 -0.25438 -0.24586 -0.22354 -0.10744 -0.06241 -0.03155 -0.01215 0.03033 0.06407 0.07166 0.07990 0.08934 0.09329 0.10047 0.12579 0.12696 0.12955 0.13317 0.13631 0.14045 0.14316 0.15833 0.16249 0.16995 0.17178 0.17967 0.18143 0.18778 0.19125 0.19736 0.20131 0.20518 0.22395 0.22860 0.23615 0.24172 0.24476 0.26275 0.26397 0.26639 0.27020 0.28664 0.29016 0.30030 0.30205 0.31184 0.31833 0.32768 0.32865 0.32923 0.33629 0.34174 0.35934 0.36575 0.37494 0.37577 0.38066 0.39225 0.40281 0.40550 0.41761 0.42330 0.43087 0.43885 0.44121 0.47480 0.47917 0.47986 0.48647 0.51083 0.52011 0.52783 0.54407 0.58164 0.59947 0.60841 0.62571 0.64443 0.66127 0.67741 0.69395 0.71832 0.75837 0.78085 0.79700 0.81227 0.81859 0.82459 0.84637 0.88863 0.89254 0.90242 0.92378 0.92931 0.94440 0.97880 0.98142 0.98319 0.98456 1.02619 1.03143 1.06449 1.07647 1.07683 1.08579 1.11212 1.12788 1.13954 1.14498 1.14665 1.16963 1.17478 1.18919 1.22400 1.26770 1.33671 1.34891 1.44608 1.48977 1.64214 1.77915 5.89266 5.93441 5.94603 8.79018 22.23890 22.45439 22.46957 22.53498 22.54207 22.54881 22.58886 22.62587 22.63326 22.65985 22.66587 22.69568 22.74999 41.50033 41.53956 217.68159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.130820 -0.246880 -0.118424 -0.360857 -0.348387 -0.403444 -0.354793 -0.323051 -0.692840 0.365831 -0.363271 -0.333567 -0.341621 -0.296454 0.415052 -0.187156 0.189620 0.189959 0.191697 0.191900 0.218209 0.218032 0.195503 0.195586 0.216306 0.215935 0.218361 0.210960 0.210953 0.262571 0.258304 0.272480 0.264308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C C C C C C C C C C -0.130820 -0.246880 -0.118424 0.018722 0.035209 0.032797 0.036295 0.109190 -0.052566 0.365831 -0.100700 -0.075263 -0.069142 -0.032145 0.415052 -0.187156 0.00000 2.93113807e+00 -1.85047787e-01 2.02712069e-04 2.67424423e+02 7.58042655e+00 1.55316634e+02 6.60952951e-02 -1.11212693e-01 8.75349121e+01 -32.9281 -8.0862 -3.7467 0.0023 0.0028 0.0029 17.5310 19.3093 32.8878 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8702 18.3253 32.8835 55.4275 56.4386 101.1922 105.4937 106.1261 139.1148 157.4649 174.3254 179.3809 237.0971 261.8126 284.5590 297.4834 367.0936 400.0837 414.6724 422.2105 492.1612 494.7802 499.3141 615.2838 623.0657 644.5386 722.9066 738.6774 747.8677 776.0163 803.7329 825.2769 846.9538 853.0556 889.0885 890.4296 956.1128 970.9464 986.3183 988.3228 998.4842 1011.4565 1048.5896 1071.3219 1084.4635 1125.3991 1128.0758 1147.5254 1175.5694 1195.9213 1216.7832 1237.8322 1244.3103 1246.7616 1280.2702 1290.0856 1293.2627 1295.0878 1303.2463 1341.0456 1355.2267 1371.1914 1381.0859 1391.1816 1438.7790 1462.1631 1464.0468 1468.6076 1475.1939 1478.8456 1483.1957 1488.1459 1493.9065 1562.0221 1616.5747 1710.0073 2953.1667 2957.6236 2959.3505 2968.6548 2973.6364 2991.0733 2995.3813 3007.0912 3018.0232 3033.0980 3064.7522 3070.4022 3073.5895 3155.5682 3162.4329 3176.0292 3181.6540 1.7180 4.8673 5.0942 4.1756 4.5968 2.2644 4.0904 2.7484 2.7686 2.6273 5.9540 5.7262 1.0973 4.1134 6.9082 6.4168 10.3397 3.4862 2.9918 4.7307 5.4008 3.2237 4.2622 7.1549 4.4948 7.4642 1.0677 4.2345 1.1004 6.9493 1.1665 1.2542 7.3324 1.6355 1.1936 1.8873 7.8499 1.3504 1.3183 1.1588 2.6806 3.8239 3.0990 2.6843 2.1139 1.8293 1.7024 1.4460 1.3700 1.5287 3.0721 1.3011 3.0685 1.2954 1.0765 1.1282 1.0957 1.3205 1.2934 1.4285 1.6251 3.1644 1.6829 1.2151 4.6974 1.0764 1.0746 1.1074 1.1113 1.0423 1.1508 1.1381 1.8928 7.0189 6.3928 12.8103 1.0580 1.0567 1.0580 1.0591 1.0361 1.0980 1.0590 1.1016 1.1063 1.1049 1.1054 1.1009 1.0993 1.0886 1.0879 1.0970 1.0967 0.0004 0.0010 0.0032 0.0076 0.0086 0.0137 0.0268 0.0182 0.0316 0.0384 0.1066 0.1086 0.0363 0.1661 0.3296 0.3346 0.8209 0.3288 0.3031 0.4969 0.7708 0.4650 0.6261 1.5959 1.0281 1.8270 0.3288 1.3613 0.3626 2.4656 0.4440 0.5033 3.0989 0.7012 0.5559 0.8816 4.2280 0.7501 0.7556 0.6669 1.5746 2.3049 2.0076 1.8152 1.4648 1.3651 1.2764 1.1219 1.1155 1.2882 2.6799 1.1745 2.7992 1.1864 1.0396 1.1063 1.0797 1.3049 1.2943 1.5136 1.7586 3.5054 1.8912 1.3855 5.7292 1.3559 1.3571 1.4072 1.4248 1.3430 1.4916 1.4849 2.4889 10.0901 9.8432 22.0702 5.4366 5.4459 5.4593 5.4995 5.3982 5.7879 5.5983 5.8690 5.9372 5.9891 6.1175 6.1148 6.1189 6.3866 6.4104 6.5197 6.5409 0.0360 0.8504 0.4969 0.2191 0.0048 0.6152 0.5480 0.2048 0.8662 5.6404 1.3345 1.4360 0.0050 0.5090 0.3744 18.0269 14.8772 4.5061 0.1139 0.3189 2.1372 6.8492 3.2717 58.9398 24.4654 85.5929 12.3577 2.8207 0.5588 39.6113 7.7949 1.9741 157.8114 68.5357 2.2763 7.3597 91.1509 0.9487 0.1444 0.1800 1.9523 2.4060 21.2522 15.1608 7.2115 2.0888 15.2094 1.4003 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