Gaussian 09 GINC-KIMIK2068 CBGUSER 000200782 EM64L-G09RevD.01 4-Nov-2017 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 207.59149999999994 0 1 AuxInfo=1/0/N:5,6,4,7,11,12,13,14,8,10,3,15,9,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:30ClO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s2s3s7;s8;s10;s10;s11;s12;s1s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26280.inp" -scrdir="/scratch/" chk=000200782.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 000200782 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 35 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 34.9688527 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 3 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 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 9 4 8 9 16 5 17 18 6 19 20 7 21 22 9 23 24 10 25 26 11 12 13 27 14 28 15 29 15 30 1.7272 1.2105 1.5385 1.5395 1.5298 1.1211 1.5328 1.1074 1.1081 1.5335 1.107 1.1071 1.5313 1.1085 1.1071 1.5151 1.11 1.1087 1.5019 1.1095 1.115 1.4043 1.4054 1.3972 1.0893 1.3963 1.0895 1.3961 1.0896 1.3969 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 9 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 9 9 23 3 3 3 10 10 25 2 2 3 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 3 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 16 9 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 7 7 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 111.6791 110.112 108.6791 110.5714 108.7973 106.8535 111.4259 109.9731 109.2725 110.0107 110.1665 105.8384 111.0332 109.8008 110.1192 109.8904 110.0985 105.7663 111.5353 109.9009 110.1533 109.5925 109.6365 105.8636 111.7686 110.361 110.5487 109.5522 108.9391 105.4688 111.7929 109.9869 109.2186 111.255 110.4538 103.8318 122.5438 121.4868 115.9262 120.3727 120.028 119.5993 120.4877 120.0138 119.4982 120.4992 119.9175 119.5828 118.7191 120.6823 120.5985 118.7084 120.7154 120.576 119.0189 118.9951 121.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 8 8 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 8 8 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 25 25 26 26 8 8 12 12 8 8 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 9 9 9 9 9 9 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 15 15 15 15 5 17 18 5 17 18 5 17 18 10 25 26 10 25 26 10 25 26 2 7 2 7 2 7 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 2 3 2 3 2 3 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 13 176.7694 54.5106 -61.2562 53.5228 -68.736 175.4973 -63.2028 174.5384 58.7716 73.2722 -50.8435 -164.1843 -163.7424 72.1419 -41.1988 -46.6862 -170.8019 75.8574 132.2409 -50.1199 8.3495 -174.0114 -109.8997 67.7395 -58.1598 -179.8859 64.0455 64.0773 -57.6488 -173.7174 -179.6157 58.6582 -57.4104 56.4697 -65.2825 178.4522 178.1434 56.3911 -59.8742 -65.7476 172.5001 56.2348 -51.1195 -173.2995 70.4092 70.811 -51.369 -167.6604 -173.3997 64.4203 -51.8711 -133.0789 49.2548 -10.4364 171.8974 104.4675 -73.1987 -99.9614 80.0069 23.4404 -156.5913 138.2029 -41.8288 179.8573 -0.3388 -0.1111 179.6928 -179.8233 0.4492 0.1452 -179.5823 -0.0413 179.8646 -179.8462 0.0597 -0.0257 -179.8875 179.7028 -0.159 -179.8892 0.1657 0.2048 -179.7402 179.9226 -0.1324 -0.2154 179.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6985 LenP2D= 23279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00322 0.00514 0.00579 0.00732 0.01506 0.01640 0.02034 0.02073 0.02082 0.02110 0.02132 0.02134 0.02135 0.02138 0.02179 0.03385 0.03595 0.04054 0.04063 0.04281 0.04541 0.04825 0.05027 0.05558 0.05579 0.06075 0.06600 0.07094 0.08077 0.08119 0.08245 0.08661 0.08996 0.09302 0.10446 0.12098 0.12833 0.13905 0.15891 0.15995 0.16000 0.16063 0.16327 0.17813 0.18258 0.21439 0.21947 0.22003 0.23645 0.24848 0.24997 0.25001 0.26183 0.27526 0.28039 0.28158 0.28707 0.28998 0.29811 0.30560 0.31560 0.32111 0.32628 0.32660 0.32723 0.32749 0.32786 0.32862 0.32887 0.32919 0.32998 0.33215 0.34854 0.34864 0.34888 0.34947 0.41638 0.41717 0.45122 0.45322 0.46203 0.49671 0.91907 RFO step: Lambda=-1.48371163D-07. 1 2 0.00107559 0.00000062 0.00000213 0.00000209 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 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.45405 2.38237 2.94965 2.93419 2.90514 2.10430 2.91946 2.09741 2.08956 2.91978 2.09140 2.09665 2.94093 2.09412 2.09034 2.88822 2.08529 2.09781 2.87295 2.08983 2.08971 2.68048 2.68383 2.67275 2.07205 2.66893 2.07301 2.65860 2.06708 2.66153 2.06713 1.97650 1.90660 1.86231 1.95571 1.89999 1.85649 1.95559 1.89646 1.90023 1.91098 1.93137 1.86676 1.94048 1.91713 1.91006 1.92025 1.91122 1.86307 1.93959 1.91080 1.93261 1.90423 1.90867 1.86629 1.94029 1.95053 1.89416 1.90053 1.89098 1.88565 1.96527 1.89564 1.88666 1.93095 1.93070 1.85035 2.13751 2.13102 2.01453 2.12115 2.10143 2.06048 2.12011 2.08569 2.07737 2.12059 2.08633 2.07620 2.07015 2.11016 2.10287 2.06996 2.11163 2.10157 2.07978 2.07835 2.12505 3.13234 1.01854 -1.00874 0.93945 -1.17435 3.08156 -1.06080 3.10858 1.08131 1.18196 -0.96284 -2.96309 -2.93488 1.20350 -0.79674 -0.88640 -3.03120 1.25174 2.21071 -0.91477 0.00587 -3.11961 -2.06847 1.08923 -0.99898 -3.12863 1.11455 1.10642 -1.02322 -3.06324 -3.12334 1.03020 -1.00981 0.97325 -1.13145 3.09824 3.10109 0.99638 -1.05711 -1.13959 3.03889 0.98540 -0.91673 -3.04427 1.16130 1.19185 -0.93569 -3.01331 -3.05561 1.10004 -0.97759 -2.20972 0.91583 -0.05336 3.07219 1.99354 -1.16410 -1.77930 1.34506 0.34560 -2.81322 2.39071 -0.76811 3.11873 -0.03023 -0.00602 3.12819 -3.11873 0.03602 0.00623 -3.12221 0.00040 3.13875 -3.13386 0.00449 -0.00079 -3.13522 3.12772 -0.00671 3.14156 0.00536 0.00319 -3.13301 -3.14137 -0.00516 -0.00689 3.12932 -0.00011 0.00021 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00005 0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00023 0.00018 0.00012 -0.00004 0.00030 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00008 0.00000 -0.00001 0.00023 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00006 -0.00009 0.00003 -0.00007 0.00003 0.00016 0.00007 0.00015 0.00008 0.00003 -0.00022 0.00009 -0.00001 0.00019 -0.00008 -0.00001 -0.00004 -0.00009 0.00002 0.00005 0.00006 0.00007 -0.00001 -0.00005 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0.00006 0.00002 -0.00003 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00035 0.00004 -0.00001 -0.00008 -0.00014 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00009 -0.00003 0.00000 -0.00018 -0.00007 0.00000 0.00001 -0.00005 -0.00004 0.00000 0.00001 -0.00005 0.00000 -0.00006 0.00000 -0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00006 -0.00011 0.00006 0.00013 -0.00007 0.00002 -0.00013 0.00004 -0.00001 0.00006 0.00003 -0.00008 0.00001 -0.00001 0.00007 -0.00003 0.00004 0.00004 -0.00005 0.00000 -0.00006 0.00003 0.00003 -0.00013 0.00009 -0.00005 0.00001 -0.00009 0.00017 -0.00005 -0.00008 0.00002 0.00001 0.00005 0.00005 -0.00003 -0.00001 0.00004 0.00001 0.00004 -0.00005 0.00004 0.00005 -0.00009 0.00003 0.00007 -0.00010 -0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00003 0.00013 0.00023 0.00024 0.00007 0.00017 0.00018 0.00024 0.00033 0.00034 0.00039 0.00046 0.00044 0.00038 0.00046 0.00043 0.00042 0.00049 0.00047 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0.00003 -0.00005 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 0.00004 0.00003 -0.00001 -0.00002 3.45347 2.38259 2.94975 2.93407 2.90531 2.10425 2.91945 2.09740 2.08957 2.91979 2.09139 2.09664 2.94110 2.09409 2.09033 2.88828 2.08522 2.09779 2.87297 2.08977 2.08967 2.68053 2.68390 2.67261 2.07207 2.66880 2.07303 2.65871 2.06716 2.66165 2.06721 1.97657 1.90632 1.86229 1.95576 1.90031 1.85634 1.95560 1.89630 1.90018 1.91098 1.93148 1.86686 1.94048 1.91713 1.91000 1.92023 1.91118 1.86318 1.93966 1.91079 1.93262 1.90412 1.90860 1.86642 1.93997 1.95057 1.89413 1.90064 1.89077 1.88606 1.96530 1.89550 1.88667 1.93084 1.93065 1.85064 2.13752 2.13118 2.01437 2.12123 2.10158 2.06026 2.12020 2.08573 2.07724 2.12067 2.08644 2.07600 2.07039 2.11005 2.10274 2.07021 2.11147 2.10148 2.07999 2.07857 2.12461 3.13258 1.01888 -1.00839 0.93979 -1.17391 3.08200 -1.06014 3.10934 1.08207 1.18222 -0.96236 -2.96288 -2.93490 1.20371 -0.79681 -0.88637 -3.03095 1.25172 2.20954 -0.91563 0.00479 -3.12039 -2.06987 1.08814 -0.99887 -3.12849 1.11457 1.10633 -1.02329 -3.06341 -3.12324 1.03032 -1.00980 0.97315 -1.13146 3.09809 3.10097 0.99636 -1.05728 -1.13961 3.03898 0.98534 -0.91703 -3.04452 1.16053 1.19150 -0.93599 -3.01412 -3.05592 1.09978 -0.97836 -2.20860 0.91665 -0.05231 3.07293 1.99502 -1.16293 -1.78086 1.34355 0.34379 -2.81498 2.38917 -0.76961 3.11879 -0.03014 -0.00601 3.12825 -3.11878 0.03601 0.00622 -3.12218 0.00039 3.13876 -3.13390 0.00447 -0.00080 -3.13519 3.12767 -0.00671 3.14152 0.00534 0.00315 -3.13304 -3.14133 -0.00513 -0.00690 3.12929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000023 0.004118 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 9 4 8 9 16 5 17 18 6 19 20 7 21 22 9 23 24 10 25 26 11 12 13 27 14 28 15 29 15 30 1.8278 1.2607 1.5609 1.5527 1.5373 1.1135 1.5449 1.1099 1.1057 1.5451 1.1067 1.1095 1.5563 1.1082 1.1062 1.5284 1.1035 1.1101 1.5203 1.1059 1.1058 1.4184 1.4202 1.4144 1.0965 1.4123 1.097 1.4069 1.0939 1.4084 1.0939 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 9 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 7 7 21 6 6 6 9 9 23 3 3 3 10 10 25 2 2 3 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 3 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 16 9 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 7 7 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 113.2453 109.24 106.7026 112.0537 108.8614 106.3691 112.0468 108.6593 108.8754 109.491 110.6594 106.9574 111.1815 109.8432 109.4384 110.0224 109.5047 106.746 111.1303 109.4809 110.7305 109.1045 109.3589 106.9308 111.1705 111.757 108.5271 108.8924 108.3452 108.04 112.602 108.6124 108.0979 110.6351 110.6209 106.0174 122.4706 122.0986 115.4242 121.5328 120.4031 118.0571 121.4734 119.501 119.0243 121.5007 119.5376 118.9575 118.6107 120.9033 120.4857 118.6001 120.9873 120.4113 119.1624 119.0805 121.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D79 D80 D81 D82 D83 D84 D85 D86 8 8 8 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 8 8 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 3 3 25 25 26 26 8 8 12 12 8 8 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 9 9 9 9 9 9 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 15 15 15 5 17 18 5 17 18 5 17 18 10 25 26 10 25 26 10 25 26 2 7 2 7 2 7 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 2 3 2 3 2 3 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 179.4698 58.3581 -57.7964 53.8263 -67.2854 176.5602 -60.7795 178.1088 61.9544 67.7214 -55.1667 -169.7726 -168.1561 68.9557 -45.6501 -50.7868 -173.6749 71.7192 126.6646 -52.4125 0.3363 -178.7408 -118.5145 62.4084 -57.2372 -179.2571 63.8587 63.3934 -58.6265 -175.5106 -178.9539 59.0262 -57.858 55.7634 -64.8276 177.5161 177.6791 57.0882 -60.5682 -65.2937 174.1154 56.459 -52.5246 -174.4237 66.5373 68.2882 -53.6108 -172.6499 -175.0736 63.0274 -56.0116 -126.6079 52.473 -3.0575 176.0234 114.2213 -66.6979 -101.9466 77.0663 19.8014 -161.1856 136.9778 -44.0093 178.6901 -1.7323 -0.3452 179.2324 -178.6899 2.0639 0.3568 -178.8895 0.0227 179.8369 -179.5568 0.2574 -0.0453 -179.6351 179.2052 -0.3846 179.9979 0.3068 0.1829 -179.5082 -179.987 -0.2957 -0.3948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.59149999999994 AuxInfo=1/0/N:5,6,4,7,11,12,13,14,8,10,3,15,9,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:30ClO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s2s3s7;s8;s10;s10;s11;s12;s1s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.659457 0.000000 6.731259 2.407896 0.000000 6.883352 3.529070 1.538454 0.000000 7.989397 4.092300 2.537525 1.532768 0.000000 9.260522 3.530706 2.988954 2.527530 1.533543 0.000000 9.199595 2.382595 2.581191 2.970597 2.533896 1.531297 0.000000 6.009632 2.759901 1.539456 2.546872 3.907874 4.387594 3.912872 0.000000 8.187774 1.210514 1.529790 2.515082 2.924011 2.522154 1.515107 2.522932 0.000000 4.507780 4.206101 2.518378 3.153563 4.544921 5.396517 5.088042 1.501862 3.843407 0.000000 3.990623 5.254666 3.443538 3.497903 4.939563 5.980131 5.983825 2.522004 4.830751 1.404317 0.000000 3.990013 4.828240 3.260375 4.121411 5.296555 6.151583 5.655311 2.518560 4.492205 1.405377 2.428340 0.000000 2.696647 6.559593 4.646265 4.634083 5.951794 7.138837 7.188630 3.807931 6.098680 2.432116 1.397187 2.807404 0.000000 2.696971 6.220414 4.510546 5.122966 6.252024 7.282918 6.914967 3.805039 5.831707 2.432373 2.807712 1.396261 2.442634 0.000000 1.727222 6.944872 5.057708 5.314176 6.518870 7.698344 7.571602 4.282413 6.497223 2.780559 2.403296 2.403039 1.396101 1.396883 0.000000 6.413159 3.036115 1.121109 2.174512 2.799359 3.394335 2.869991 2.176936 2.142807 2.661505 3.731845 2.915944 4.705772 4.084257 4.825652 0.000000 7.337577 3.614664 2.181088 1.107426 2.176574 2.809166 3.378162 2.752864 2.833625 3.516893 3.623272 4.712074 4.858440 5.720547 5.757769 3.096970 0.000000 5.978312 4.441921 2.172576 1.108104 2.179074 3.490785 3.984593 2.795816 3.472690 2.834211 2.872208 3.754781 3.804049 4.510793 4.508646 2.488470 1.767518 0.000000 8.315254 5.062922 3.495500 2.173533 1.106955 2.175362 3.491171 4.713752 3.942368 5.214744 5.344120 6.048932 6.260451 6.874450 6.948336 3.800590 2.497335 2.506539 0.000000 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2.819066 3.480647 2.819435 2.945531 3.660423 3.845332 4.421520 4.475775 2.488864 1.780579 0.000000 8.339564 5.090169 3.531451 2.184568 1.106719 2.187018 3.518564 4.777561 3.963794 5.236151 5.432924 5.985919 6.307731 6.793558 6.916644 3.790446 2.508506 2.526839 0.000000 7.832071 4.606334 2.846780 2.181423 1.109500 2.182429 2.839932 4.285515 3.347936 4.697157 5.283502 5.081550 6.112674 5.935939 6.383993 2.598728 3.096917 2.514548 1.778597 0.000000 9.803058 3.605579 3.439020 2.828667 2.181125 1.108160 2.186072 4.662091 2.851154 5.751925 6.232491 6.661368 7.447303 7.811899 8.135965 4.060770 2.643919 3.835035 2.500529 3.095241 0.000000 10.170619 4.476102 4.023868 3.513897 2.195638 1.106161 2.187895 5.512925 3.494202 6.442393 7.074931 7.048507 8.147196 8.122517 8.600054 4.183535 3.833691 4.362937 2.540890 2.508189 1.779202 0.000000 10.371882 2.556321 3.520020 3.972630 3.525550 2.216485 1.103487 4.716363 2.155416 6.025417 6.975823 6.600820 8.236797 7.916617 8.627437 3.819436 4.176534 5.027017 4.372643 3.865633 2.508599 2.570488 0.000000 9.238641 3.108845 2.884604 3.416191 2.838693 2.179971 1.110114 4.299023 2.153214 5.295578 6.342771 5.577080 7.429310 6.778690 7.595435 2.665943 4.078837 4.254054 3.843775 2.670317 3.090521 2.479451 1.791299 0.000000 6.658996 2.888296 2.174854 2.792340 4.230458 4.612778 4.273315 1.105891 2.867219 2.172401 2.685263 3.447027 4.090197 4.630089 4.859771 3.088260 2.558958 3.096482 4.897892 4.789666 4.545592 5.713124 4.911251 4.851598 0.000000 6.651300 2.556701 2.168067 3.527071 4.735299 4.986652 4.148621 1.105826 2.675660 2.172172 3.375405 2.767127 4.574576 4.139965 4.853582 2.571163 3.765786 3.851986 5.647945 4.965853 5.219818 5.999542 4.748138 4.411358 1.766558 0.000000 4.967194 5.262972 3.680282 3.478983 4.968625 5.931713 6.069995 2.774794 4.915400 2.178544 1.096481 3.430953 2.169685 3.922182 3.417243 4.273972 3.269485 2.972121 5.243942 5.432985 5.889800 6.954481 6.906180 6.517286 2.455511 3.675768 0.000000 4.965189 4.727420 3.273101 4.371034 5.365910 6.084111 5.375919 2.753937 4.327780 2.180952 3.431351 1.096987 3.922167 2.167560 3.417036 2.730226 5.087308 4.158102 6.230412 5.082492 6.677942 6.910310 6.216063 5.121086 3.789618 2.614832 4.342736 0.000000 2.926371 7.504528 5.590009 5.330789 6.627944 7.877571 8.082837 4.751193 7.030502 3.463515 2.187710 3.919119 1.093852 3.447753 2.176521 5.787499 5.409390 4.435505 6.761115 6.797588 8.010233 8.789376 9.035305 8.300387 4.789538 5.511839 2.508226 5.015947 0.000000 2.924607 7.137586 5.328865 5.949948 6.928652 7.990775 7.573035 4.738089 6.631010 3.464416 3.919590 2.186796 3.447009 1.093879 2.177151 4.759857 6.666403 5.302440 7.550128 6.518160 8.604639 8.752013 8.517074 7.252815 5.591842 4.867798 5.015967 2.506743 4.345728 0.000000 1.3509494 0.2066651 0.1954835 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= 179 179 180 180 180 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6948 LenP2D= 23127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.61D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1038.47281678566 -1038.52638894043 -0.053572154766 -1038.73782673320 -0.211437792774 -1038.74669016174 -0.008863428535 -1038.79539298324 -0.048702821504 -1038.79653433744 -0.001141354194 -1038.79671096904 -0.000176631601 -1038.79672830822 -0.000017339179 -1038.79668142043 0.000046887787 -1038.79668115900 0.000000261423 -1038.79668173934 -0.000000580339 -1038.79668185675 -0.000000117403 -1038.79668190261 -0.000000045868 -1038.79668190344 -0.000000000827 -1038.79668190356 -0.000000000119 -1038.79668190358 -0.000000000024 -1038.79668190 16 1.035227530977e+03 -4.502098928849e+03 1.396680511515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.54529236e-01 -8.82828157e-01 -4.15578794e-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 17 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 0.043241461 -0.012386430 -0.011403127 -0.008178181 0.064546874 0.039449885 0.003184533 0.003434518 0.001979203 0.005598348 -0.008852747 -0.003703247 -0.000540473 -0.009490712 0.000241798 -0.006794633 -0.009704377 -0.002427244 -0.013723691 0.004564096 -0.003303696 -0.002210357 0.014769889 0.004727477 0.005420815 -0.049589177 -0.037387948 -0.008658367 0.003510650 0.007131338 -0.001024258 -0.001907563 0.002401652 -0.002070362 0.002046363 -0.002377024 0.001974585 -0.005565063 0.004799560 0.000863291 0.004258120 -0.006401541 -0.020613969 0.005630398 0.005705378 -0.002528244 -0.001753180 0.004401559 -0.001899618 0.001742700 0.001128852 -0.000437102 0.000877829 -0.000114994 -0.000281090 -0.000362288 0.000404867 0.000505286 0.001790616 -0.001361333 0.001487257 0.000466507 0.000557191 -0.000206399 0.000103851 -0.000119906 0.004066301 0.000852354 0.000921917 0.003187866 -0.002219845 -0.001076773 -0.000383349 -0.002931431 -0.002517569 -0.000211243 -0.005071614 -0.002367078 -0.002221421 -0.001219903 0.003646364 -0.002282501 0.003657175 -0.001877008 0.002387083 -0.002127591 0.001123261 0.002348432 0.000929981 -0.002181815 0.064546874 0.012311541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1038.80764414037 -1038.80820714666 -0.000563006290 -1038.80820907694 -0.000001930276 -1038.80821247676 -0.000003399819 -1038.80828437515 -0.000071898389 -1038.80828302671 0.000001348440 -1038.80828480029 -0.000001773589 -1038.80828479321 0.000000007090 -1038.80828482913 -0.000000035925 -1038.80828483232 -0.000000003190 -1038.80828483233 -0.000000000009 -1038.80828483236 -0.000000000032 -1038.80828483 12 1.034481687604e+03 -4.471241818708e+03 1.381676385486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701543 -18.759256 -9.989702 -9.968104 -9.925499 -9.923153 -9.922898 -9.921129 -9.918765 -9.918482 -9.910497 -9.909414 -9.908168 -9.906157 -9.904438 -9.180559 -7.006267 -6.992613 -6.992306 -0.953765 -0.810487 -0.772605 -0.759501 -0.716832 -0.691444 -0.677517 -0.663749 -0.611416 -0.567503 -0.559370 -0.537025 -0.527724 -0.481654 -0.461935 -0.434436 -0.424548 -0.423364 -0.412116 -0.399264 -0.394749 -0.389870 -0.386602 -0.365526 -0.361121 -0.353792 -0.344789 -0.338558 -0.321870 -0.320020 -0.313341 -0.304984 -0.296472 -0.292305 -0.286669 -0.278369 -0.267843 -0.240767 -0.219073 -0.198545 -0.069204 -0.052652 -0.046737 -0.014842 0.076200 0.078791 0.086731 0.093757 0.095475 0.103253 0.113844 0.117390 0.128354 0.135407 0.141274 0.145971 0.151217 0.153443 0.160724 0.168044 0.177119 0.180524 0.182691 0.193579 0.194115 0.205996 0.216239 0.223332 0.226704 0.247150 0.257129 0.268927 0.277337 0.283077 0.285376 0.297400 0.300793 0.311597 0.317135 0.323065 0.329792 0.337054 0.344017 0.351646 0.360059 0.367408 0.379456 0.386047 0.389440 0.394574 0.402632 0.405985 0.421498 0.426397 0.432296 0.453752 0.460142 0.468287 0.484052 0.497852 0.505362 0.513415 0.516059 0.528005 0.545184 0.552603 0.575652 0.612463 0.617648 0.628928 0.656682 0.679731 0.691490 0.711354 0.720549 0.740335 0.744250 0.751135 0.795462 0.816127 0.838030 0.861039 0.887501 0.911618 0.916662 0.943193 0.957009 0.967786 0.981640 0.988897 1.013750 1.034289 1.045694 1.074853 1.094922 1.106121 1.122852 1.148461 1.160096 1.167297 1.181930 1.227335 1.242039 1.284564 1.336933 1.376280 1.405498 1.431133 1.490415 1.654964 5.876371 5.906811 5.911722 8.803057 22.300842 22.415677 22.511890 22.550597 22.560306 22.590962 22.616092 22.643674 22.659480 22.673645 22.687857 22.695758 22.769179 41.529217 217.703840 137.016906 29.117033 15.956246 15.956704 15.955501 15.954747 15.954886 15.956761 15.954669 15.954935 15.958618 15.955709 15.957673 15.958113 15.956146 21.398083 20.479148 20.497502 20.497497 2.635676 1.841310 1.767764 1.810222 1.604447 1.610137 1.672194 1.674789 1.619338 1.425333 1.501295 1.402869 1.403840 1.213871 1.323838 1.220826 1.242420 1.381944 1.244148 1.213621 1.418759 1.209305 1.181071 1.709163 1.267822 1.626310 1.252109 1.214022 1.570507 1.290677 1.595301 1.270874 1.394004 1.322074 1.555385 1.682601 2.375058 1.142201 1.688313 2.228531 2.017880 1.398251 1.560952 2.635112 1.214612 1.465311 1.120972 1.209815 1.112699 1.216258 1.155064 1.007519 1.236889 1.153933 1.287973 1.310346 1.410254 1.319828 1.311770 1.293009 1.350093 1.152538 1.420382 1.329533 1.375174 1.117459 1.338808 1.322598 1.288468 1.676233 1.267940 1.341614 1.243053 1.155320 1.420698 1.428581 1.614081 1.757237 1.316554 1.419715 1.642247 1.613890 1.556600 2.063013 1.702965 1.609589 2.182860 2.017547 1.934290 2.319050 1.752464 2.044560 1.926681 1.974100 2.300343 1.925024 2.401041 2.083792 1.964398 2.351106 1.964247 2.414383 2.356063 2.658484 1.961844 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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 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 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 C 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 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|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97453 1.01050 1.08689 0.92829 1.78493 1.80098 1.80167 0.22880 0.22780 0.22759 0.69534 0.89704 0.90739 0.62983 0.94451 0.95052 1.13255 0.85914 0.97825 0.86319 1.33156 1.01796 1.01496 0.43054 0.26339 0.30827 1.17433 0.81400 0.72620 0.58037 0.85923 0.86621 0.89823 0.04043 0.02392 0.15266 1.17430 0.81419 0.72279 0.64093 0.91142 0.84215 0.90024 0.15960 0.08683 0.16876 1.17429 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0.24617 0.50753 0.27274 0.51175 0.26195 0.50841 0.24458 0.51529 0.24411 0.51515 0.24568 0.51179 0.23438 0.51186 0.23480 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 Cl 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 -0.064465 -0.199797 -0.135573 -0.421218 -0.407986 -0.392950 -0.519293 -0.632317 0.162819 0.518221 -0.413827 -0.391918 -0.218275 -0.218826 -0.106548 0.243153 0.198450 0.235894 0.218362 0.193930 0.211486 0.216655 0.244045 0.219735 0.226295 0.247018 0.240601 0.239165 0.253827 0.253337 0.00000 -8.04880906e-01 -8.51984754e-01 -5.30868394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0458 -2.1655 -1.3493 3.2704 -108.7649 -100.1211 -92.7262 10.3439 7.1377 -8.2318 -8.2275 0.4163 7.8112 10.3439 7.1377 -8.2318 -165.5194 22.1682 4.7364 -13.3548 -11.7147 -12.7572 -21.9831 7.6942 -5.9318 -1.3367 -6200.0000 -797.0453 -445.6288 225.5962 156.5820 153.4772 -62.9146 65.2572 -61.1955 -1168.0371 -1044.6216 -206.2734 -89.1459 48.1172 47.7711 0 -1038.8082848 9.494E-9 5.31E-5 -6.1169394,0.3095014,5.807438,7.6904599,5.3067081,-6.1201733 C01 [X(C13H15Cl1O1)] -0.8048809 -0.8519848 -0.5308684 @ -0.000103006 0.000049359 0.000023001 -0.000031266 0.000155255 0.000144734 0.000093677 0.000014290 0.000037317 -0.000007354 -0.000037525 -0.000012355 0.000006950 -0.000026976 -0.000011742 0.000001454 -0.000046340 0.000011149 -0.000095600 0.000029824 -0.000018026 -0.000030515 0.000042172 0.000026418 0.000006089 -0.000154206 -0.000139044 -0.000065572 0.000017226 0.000027415 0.000078160 -0.000010168 -0.000023374 0.000059896 -0.000024598 -0.000017379 -0.000119008 0.000060805 0.000006706 -0.000118258 0.000031903 0.000050109 0.000227498 -0.000063631 -0.000063820 -0.000035741 -0.000002516 -0.000001930 -0.000006063 0.000006538 -0.000006082 0.000009697 0.000010262 -0.000006699 0.000003285 0.000001332 0.000000255 0.000002782 0.000014321 -0.000000601 0.000017212 -0.000001027 -0.000002824 0.000007071 0.000004691 -0.000007651 0.000017460 -0.000018855 0.000018391 0.000041236 -0.000006779 0.000010393 0.000003749 -0.000044375 -0.000018823 0.000001662 -0.000020549 -0.000008457 0.000010288 -0.000013897 0.000005983 0.000007282 0.000016279 -0.000010674 0.000014983 -0.000010707 0.000004706 0.000001950 0.000027893 -0.000017096 207.59149999999994 AuxInfo=1/0/N:5,6,4,7,11,12,13,14,8,10,3,15,9,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:30ClO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s2s3s7;s8;s10;s10;s11;s12;s1s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000200782 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.59149999999994 0 1 AuxInfo=1/0/N:5,6,4,7,11,12,13,14,8,10,3,15,9,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:30ClO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s2s3s7;s8;s10;s10;s11;s12;s1s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26852.inp" -scrdir="/scratch/" chk=000200782-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 000200782 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 35 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 34.9688527 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 3 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 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| 0.000274 0.000083 0.046420 0.018969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.463215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.2754556043 188 432 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 207.59149999999994 AuxInfo=1/0/N:5,6,4,7,11,12,13,14,8,10,3,15,9,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:30ClO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s2s3s7;s8;s10;s10;s11;s12;s1s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.944074 0.000000 6.902825 2.456374 0.000000 6.974404 3.552435 1.560887 0.000000 8.060176 4.141376 2.575546 1.544910 0.000000 9.376041 3.565756 3.023896 2.549311 1.545081 0.000000 9.357786 2.443983 2.591683 2.987971 2.557913 1.556275 0.000000 6.176563 2.822264 1.552708 2.600060 3.969099 4.462601 3.956938 0.000000 8.392321 1.260697 1.537336 2.526109 2.951666 2.544791 1.528381 2.562586 0.000000 4.656541 4.317634 2.556693 3.174861 4.576774 5.452753 5.139987 1.520299 3.909179 0.000000 4.111257 5.327391 3.522377 3.578619 5.035443 6.082608 6.072776 2.564939 4.907307 1.418450 0.000000 4.109603 5.037942 3.288000 4.088412 5.256614 6.164469 5.692893 2.552207 4.585727 1.420223 2.433946 0.000000 2.797544 6.673943 4.734100 4.691152 6.018462 7.222972 7.278995 3.869610 6.193338 2.471293 1.414358 2.825295 0.000000 2.797671 6.441109 4.559069 5.093457 6.205310 7.291233 6.960197 3.859707 5.937417 2.471410 2.825762 1.412338 2.459405 0.000000 1.827803 7.123484 5.132446 5.323041 6.520569 7.739802 7.641840 4.348802 6.604137 2.828738 2.425978 2.425441 1.406871 1.408424 0.000000 6.630130 3.122250 1.113547 2.162276 2.784342 3.368458 2.822659 2.183759 2.137357 2.728591 3.851540 2.960102 4.844170 4.161543 4.945535 0.000000 7.440271 3.566705 2.185590 1.109904 2.182403 2.817517 3.381131 2.821683 2.811175 3.549544 3.699494 4.710286 4.912893 5.719374 5.779411 3.079785 0.000000 6.029315 4.466183 2.185353 1.105748 2.194272 3.513313 3.997980 2.819066 3.480647 2.819435 2.945530 3.660423 3.845332 4.421520 4.475775 2.488864 1.780579 0.000000 8.339564 5.090169 3.531451 2.184568 1.106719 2.187018 3.518563 4.777561 3.963794 5.236151 5.432924 5.985919 6.307731 6.793558 6.916644 3.790446 2.508506 2.526839 0.000000 7.832072 4.606334 2.846780 2.181422 1.109500 2.182429 2.839931 4.285515 3.347936 4.697157 5.283502 5.081550 6.112674 5.935939 6.383993 2.598728 3.096917 2.514548 1.778597 0.000000 9.803059 3.605579 3.439020 2.828666 2.181125 1.108161 2.186072 4.662091 2.851153 5.751925 6.232491 6.661367 7.447302 7.811899 8.135965 4.060770 2.643919 3.835035 2.500529 3.095241 0.000000 10.170619 4.476102 4.023868 3.513896 2.195638 1.106161 2.187894 5.512925 3.494201 6.442392 7.074930 7.048507 8.147196 8.122517 8.600054 4.183534 3.833691 4.362937 2.540890 2.508189 1.779202 0.000000 10.371882 2.556321 3.520020 3.972629 3.525550 2.216485 1.103487 4.716363 2.155415 6.025417 6.975823 6.600819 8.236796 7.916617 8.627437 3.819436 4.176534 5.027017 4.372642 3.865632 2.508598 2.570488 0.000000 9.238641 3.108844 2.884604 3.416191 2.838693 2.179970 1.110113 4.299023 2.153213 5.295578 6.342771 5.577080 7.429310 6.778691 7.595436 2.665943 4.078838 4.254053 3.843775 2.670317 3.090521 2.479450 1.791298 0.000000 6.658996 2.888295 2.174854 2.792340 4.230457 4.612778 4.273314 1.105891 2.867219 2.172401 2.685263 3.447027 4.090196 4.630089 4.859772 3.088259 2.558957 3.096481 4.897892 4.789666 4.545591 5.713124 4.911250 4.851598 0.000000 6.651301 2.556701 2.168067 3.527072 4.735298 4.986652 4.148620 1.105826 2.675660 2.172171 3.375405 2.767126 4.574575 4.139965 4.853582 2.571162 3.765786 3.851985 5.647945 4.965852 5.219818 5.999541 4.748138 4.411358 1.766558 0.000000 4.967194 5.262972 3.680282 3.478983 4.968625 5.931714 6.069995 2.774795 4.915400 2.178544 1.096480 3.430952 2.169683 3.922182 3.417243 4.273972 3.269485 2.972120 5.243942 5.432985 5.889800 6.954480 6.906179 6.517286 2.455511 3.675768 0.000000 4.965190 4.727419 3.273100 4.371034 5.365910 6.084111 5.375919 2.753937 4.327780 2.180952 3.431350 1.096987 3.922167 2.167560 3.417037 2.730226 5.087308 4.158102 6.230412 5.082492 6.677942 6.910310 6.216063 5.121086 3.789617 2.614831 4.342736 0.000000 2.926371 7.504528 5.590008 5.330789 6.627944 7.877571 8.082836 4.751193 7.030502 3.463515 2.187710 3.919118 1.093852 3.447753 2.176521 5.787499 5.409390 4.435505 6.761115 6.797588 8.010233 8.789376 9.035304 8.300386 4.789538 5.511838 2.508226 5.015946 0.000000 2.924607 7.137586 5.328865 5.949948 6.928652 7.990775 7.573035 4.738089 6.631010 3.464416 3.919590 2.186796 3.447010 1.093879 2.177152 4.759857 6.666403 5.302441 7.550129 6.518160 8.604640 8.752013 8.517074 7.252815 5.591842 4.867798 5.015967 2.506744 4.345727 0.000000 C13H15ClO 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 0 207.59149999999994 AuxInfo=1/0/N:5,6,4,7,11,12,13,14,8,10,3,15,9,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:30ClO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s2s3s7;s8;s10;s10;s11;s12;s1s13s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3509493 0.2066651 0.1954835 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= 7750 NPrTT= 38585 LenC2= 6948 LenP2D= 23127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.61D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1038.50426201333 -1038.53055631073 -0.026294297406 -1038.72302160397 -0.192465293241 -1038.72770510514 -0.004683501167 -1038.80628787442 -0.078582769275 -1038.80768691949 -0.001399045069 -1038.80811545384 -0.000428534353 -1038.80815772654 -0.000042272700 -1038.80816014180 -0.000002415262 -1038.80829387973 -0.000133737929 -1038.80829410305 -0.000000223316 -1038.80829398901 0.000000114035 -1038.80829424240 -0.000000253390 -1038.80829425975 -0.000000017352 -1038.80829426015 -0.000000000393 -1038.80829426020 -0.000000000052 -1038.80829426021 -0.000000000010 -1038.80829426 17 1.034481577891e+03 -4.471241405648e+03 1.381676077893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.78D+02 8.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 5.18D+01 2.10D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 4.92D-01 1.06D-01. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 5.07D-04 3.37D-03. 56 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 6.64D-08 2.44D-05. 4 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 6.16D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.75D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.511 -16.821 116.253 5.088 7.367 121.496 308.675 -52.507 207.397 20.059 18.466 244.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1556.100S Sat Nov 4 18:53:35 2017 -100.70154 -18.75927 -9.98971 -9.96811 -9.92551 -9.92316 -9.92290 -9.92113 -9.91878 -9.91849 -9.91050 -9.90941 -9.90817 -9.90615 -9.90444 -9.18056 -7.00627 -6.99261 -6.99231 -0.95377 -0.81049 -0.77261 -0.75950 -0.71683 -0.69145 -0.67752 -0.66375 -0.61142 -0.56751 -0.55937 -0.53702 -0.52773 -0.48166 -0.46194 -0.43444 -0.42455 -0.42337 -0.41212 -0.39927 -0.39475 -0.38987 -0.38660 -0.36553 -0.36112 -0.35380 -0.34479 -0.33856 -0.32187 -0.32002 -0.31334 -0.30499 -0.29647 -0.29231 -0.28667 -0.27837 -0.26784 -0.24077 -0.21908 -0.19855 -0.06922 -0.05266 -0.04674 -0.01485 0.07620 0.07879 0.08672 0.09375 0.09548 0.10325 0.11384 0.11740 0.12835 0.13541 0.14127 0.14597 0.15121 0.15344 0.16072 0.16804 0.17712 0.18051 0.18269 0.19358 0.19411 0.20598 0.21623 0.22332 0.22670 0.24715 0.25712 0.26889 0.27731 0.28306 0.28535 0.29738 0.30079 0.31159 0.31713 0.32306 0.32979 0.33704 0.34398 0.35164 0.36007 0.36740 0.37946 0.38602 0.38939 0.39458 0.40260 0.40599 0.42149 0.42640 0.43230 0.45376 0.46015 0.46828 0.48406 0.49784 0.50535 0.51342 0.51606 0.52799 0.54519 0.55260 0.57565 0.61248 0.61766 0.62899 0.65667 0.67976 0.69150 0.71134 0.72052 0.74037 0.74425 0.75114 0.79548 0.81610 0.83796 0.86103 0.88750 0.91160 0.91666 0.94318 0.95701 0.96779 0.98163 0.98889 1.01376 1.03434 1.04566 1.07485 1.09492 1.10612 1.12284 1.14844 1.16010 1.16729 1.18192 1.22732 1.24204 1.28455 1.33692 1.37629 1.40549 1.43113 1.49043 1.65497 5.87637 5.90687 5.91172 8.80306 22.30083 22.41567 22.51188 22.55060 22.56029 22.59096 22.61609 22.64367 22.65948 22.67364 22.68785 22.69576 22.76917 41.52921 217.70384 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 Cl 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 -0.064492 -0.199740 -0.135403 -0.421325 -0.407784 -0.392976 -0.519227 -0.632066 0.162615 0.517985 -0.413726 -0.391979 -0.218246 -0.218909 -0.106456 0.243107 0.198437 0.235918 0.218327 0.193871 0.211468 0.216642 0.244050 0.219714 0.226243 0.246957 0.240635 0.239172 0.253823 0.253366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C C C C C C C C C C -0.064492 -0.199740 0.107704 0.013030 0.004413 0.035134 -0.055464 -0.158865 0.162615 0.517985 -0.173091 -0.152807 0.035577 0.034457 -0.106456 0.00000 7.46031422e-01 9.96636181e-01 -3.24905168e-01 2.00510974e+02 -1.68207938e+01 1.16253037e+02 5.08838359e+00 7.36661814e+00 1.21496379e+02 -6.0173 -0.0011 0.0004 0.0017 4.2244 9.4058 27.2397 38.5679 41.9517 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 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 26.9554 38.4033 41.9296 74.2788 121.3616 145.6810 190.9962 232.1172 285.5984 295.4919 304.3147 364.6898 382.2887 407.8423 411.0978 418.3039 483.8395 526.3781 549.0913 627.3602 635.8237 655.4127 708.7865 752.0052 789.4817 808.8793 830.4226 835.0846 857.8980 865.3924 880.4867 920.3249 948.1414 964.6801 965.8177 999.9909 1033.9400 1054.9061 1063.5516 1071.8074 1082.9323 1104.8284 1110.9283 1122.1266 1169.3754 1182.9035 1214.2406 1222.3382 1238.7742 1251.1612 1271.7342 1278.1599 1297.0703 1302.2231 1323.6500 1336.8253 1341.3582 1348.9774 1375.6262 1394.7819 1447.3834 1464.8849 1467.3871 1468.5632 1477.2035 1477.8046 1585.7281 1600.2066 1624.4240 2937.4158 2970.0939 2972.6490 2973.6013 2984.2577 3002.6274 3036.8108 3041.5009 3050.1683 3058.8524 3074.6548 3125.3369 3130.7924 3167.1221 3170.4978 4.4455 3.9705 5.9192 4.2596 4.4899 3.0946 8.5560 4.5146 4.1655 2.0627 2.9996 2.2237 7.0450 2.9826 2.9621 3.6930 2.2970 3.7648 2.7733 6.8618 5.0898 3.1434 3.5231 2.4944 3.1066 1.5433 1.2880 1.7655 2.4477 2.5423 1.4641 1.6449 1.4044 2.1750 1.3945 4.2680 1.6441 1.6830 1.8023 2.6645 1.5448 2.3062 1.4491 1.9570 1.4208 1.1255 2.3135 1.4426 1.4809 1.2507 1.4593 1.3004 1.2956 1.3249 1.4290 1.4898 1.5511 1.5750 6.7038 2.6645 1.0906 1.0861 1.0878 1.1477 1.3684 1.5913 7.3442 6.3581 9.7744 1.0799 1.0665 1.0635 1.0625 1.0615 1.0605 1.0960 1.1004 1.1028 1.1016 1.0972 1.0897 1.0897 1.0950 1.0960 0.0019 0.0035 0.0061 0.0138 0.0390 0.0387 0.1839 0.1433 0.2002 0.1061 0.1637 0.1743 0.6066 0.2923 0.2949 0.3807 0.3168 0.6146 0.4926 1.5912 1.2123 0.7956 1.0428 0.8311 1.1408 0.5949 0.5233 0.7254 1.0614 1.1218 0.6688 0.8209 0.7439 1.1926 0.7664 2.5146 1.0356 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